smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cscc1NC(=O)N(C)C[C@@H]1CCn2cc[nH+]c2C1 ZINC000328625934 398566127 /nfs/dbraw/zinc/56/61/27/398566127.db2.gz LEHCKQPGJFMZNI-GFCCVEGCSA-N 1 2 304.419 2.993 50 30 DFEALO C=CC[NH+]1CCN(c2oc(-c3cccs3)nc2C#N)CC1 ZINC000072238631 191082113 /nfs/dbraw/zinc/08/21/13/191082113.db2.gz VBRTUYNRIGFQJJ-UHFFFAOYSA-N 1 2 300.387 2.583 50 30 DFEALO CN(C)/C=[NH+]/c1nnc(SCc2ccc([N+](=O)[O-])cc2)s1 ZINC000004400998 181107637 /nfs/dbraw/zinc/10/76/37/181107637.db2.gz RTFYVGYUVZYPDW-MDWZMJQESA-N 1 2 323.403 2.960 50 30 DFEALO CCSc1ccc(C(=[NH2+])NOC(=O)c2cccs2)cn1 ZINC000004390293 181106594 /nfs/dbraw/zinc/10/65/94/181106594.db2.gz XFKPGMSDPLVJEY-UHFFFAOYSA-N 1 2 307.400 2.732 50 30 DFEALO Cc1c(C[N@@H+]2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C ZINC000093338300 193235343 /nfs/dbraw/zinc/23/53/43/193235343.db2.gz UJOHFQHJSPHISK-UHFFFAOYSA-N 1 2 310.357 2.672 50 30 DFEALO Cc1c(C[N@H+]2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C ZINC000093338300 193235345 /nfs/dbraw/zinc/23/53/45/193235345.db2.gz UJOHFQHJSPHISK-UHFFFAOYSA-N 1 2 310.357 2.672 50 30 DFEALO O=C(/C=C/N1CC[NH+](C/C=C\c2ccccc2)CC1)C(F)(F)F ZINC000096837540 257212071 /nfs/dbraw/zinc/21/20/71/257212071.db2.gz FRKNZAZYQUFDBI-WIXOJMCHSA-N 1 2 324.346 2.963 50 30 DFEALO Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)NC1(c3cccc(C#N)c3)CC1)C2 ZINC000408523688 257254952 /nfs/dbraw/zinc/25/49/52/257254952.db2.gz UQQDFXVXHAKQNX-CQSZACIVSA-N 1 2 320.396 2.500 50 30 DFEALO Cc1[nH]c2c([nH+]1)C[C@H](C(=O)NC1(c3cccc(C#N)c3)CC1)CC2 ZINC000408523688 257254953 /nfs/dbraw/zinc/25/49/53/257254953.db2.gz UQQDFXVXHAKQNX-CQSZACIVSA-N 1 2 320.396 2.500 50 30 DFEALO Cn1c[nH+]cc1[C@@H]1C[C@@H](NC(=O)c2cc3ccccn3c2)CCO1 ZINC000328627374 257263627 /nfs/dbraw/zinc/26/36/27/257263627.db2.gz MSXLJXRJEMKPCY-YOEHRIQHSA-N 1 2 324.384 2.898 50 30 DFEALO Cc1ccc(C#N)c(Oc2ccccc2C[NH+]2CCOCC2)n1 ZINC000067954748 425915317 /nfs/dbraw/zinc/91/53/17/425915317.db2.gz FFBMYGRIABNKPA-UHFFFAOYSA-N 1 2 309.369 2.886 50 30 DFEALO Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000000176946 425542099 /nfs/dbraw/zinc/54/20/99/425542099.db2.gz VLZNCISBKDHTJY-KEBDBYFISA-N 1 2 308.389 2.634 50 30 DFEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CCc2ccccc2C1 ZINC000007378620 425641956 /nfs/dbraw/zinc/64/19/56/425641956.db2.gz MAZZUGRBUFSBGZ-AWEZNQCLSA-N 1 2 305.381 2.944 50 30 DFEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+]1CCc2ccccc2C1 ZINC000007378620 425641959 /nfs/dbraw/zinc/64/19/59/425641959.db2.gz MAZZUGRBUFSBGZ-AWEZNQCLSA-N 1 2 305.381 2.944 50 30 DFEALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)Nc1sccc1C#N ZINC000009429020 425687224 /nfs/dbraw/zinc/68/72/24/425687224.db2.gz FEMPRRNKCMRLMW-CQSZACIVSA-N 1 2 314.414 2.734 50 30 DFEALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)Nc1sccc1C#N ZINC000009429020 425687230 /nfs/dbraw/zinc/68/72/30/425687230.db2.gz FEMPRRNKCMRLMW-CQSZACIVSA-N 1 2 314.414 2.734 50 30 DFEALO COc1cc(NC(=O)CCn2cc[nH+]c2)cc(OC)c1OC ZINC000012520740 425728657 /nfs/dbraw/zinc/72/86/57/425728657.db2.gz QMNUYNIMHGXFGB-UHFFFAOYSA-N 1 2 305.334 2.587 50 30 DFEALO Cc1oc(NC(=O)C[N@@H+](C)Cc2cccc(F)c2)c(C#N)c1C ZINC000025948699 425809233 /nfs/dbraw/zinc/80/92/33/425809233.db2.gz CCPCOAJOFOHIQS-UHFFFAOYSA-N 1 2 315.348 2.978 50 30 DFEALO Cc1oc(NC(=O)C[N@H+](C)Cc2cccc(F)c2)c(C#N)c1C ZINC000025948699 425809234 /nfs/dbraw/zinc/80/92/34/425809234.db2.gz CCPCOAJOFOHIQS-UHFFFAOYSA-N 1 2 315.348 2.978 50 30 DFEALO C[C@H](c1ccccc1Cl)[N@H+](CC(=O)NCCC#N)C1CC1 ZINC000047257538 425868694 /nfs/dbraw/zinc/86/86/94/425868694.db2.gz UUPOKAHUXBIPSZ-GFCCVEGCSA-N 1 2 305.809 2.895 50 30 DFEALO C[C@H](c1ccccc1Cl)[N@@H+](CC(=O)NCCC#N)C1CC1 ZINC000047257538 425868695 /nfs/dbraw/zinc/86/86/95/425868695.db2.gz UUPOKAHUXBIPSZ-GFCCVEGCSA-N 1 2 305.809 2.895 50 30 DFEALO Cc1nnc([C@H](C)[N@@H+]2CCCN(c3ccccc3C#N)CC2)o1 ZINC000071819447 425990752 /nfs/dbraw/zinc/99/07/52/425990752.db2.gz SOAQVFDQWTUVRS-ZDUSSCGKSA-N 1 2 311.389 2.523 50 30 DFEALO Cc1nnc([C@H](C)[N@H+]2CCCN(c3ccccc3C#N)CC2)o1 ZINC000071819447 425990756 /nfs/dbraw/zinc/99/07/56/425990756.db2.gz SOAQVFDQWTUVRS-ZDUSSCGKSA-N 1 2 311.389 2.523 50 30 DFEALO C[C@@H]1CN(c2ccc(Nc3ccc(C#N)cn3)c[nH+]2)C[C@@H](C)O1 ZINC000071811078 425991497 /nfs/dbraw/zinc/99/14/97/425991497.db2.gz IVOBQHRUGRFXDJ-CHWSQXEVSA-N 1 2 309.373 2.705 50 30 DFEALO C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000109335321 426031798 /nfs/dbraw/zinc/03/17/98/426031798.db2.gz YDZSUMJBAWIGQJ-CQSZACIVSA-N 1 2 315.417 2.999 50 30 DFEALO C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1Cc1ccc(C#N)cc1 ZINC000109335321 426031801 /nfs/dbraw/zinc/03/18/01/426031801.db2.gz YDZSUMJBAWIGQJ-CQSZACIVSA-N 1 2 315.417 2.999 50 30 DFEALO C[NH+](C)[C@@H](CNc1ccc(C#N)cn1)c1c(F)cccc1F ZINC000075139774 426064460 /nfs/dbraw/zinc/06/44/60/426064460.db2.gz PONWFSVZHMIOQT-AWEZNQCLSA-N 1 2 302.328 2.946 50 30 DFEALO C=C(C)C[N@H+](CC)CN1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C ZINC000096834790 426440842 /nfs/dbraw/zinc/44/08/42/426440842.db2.gz REKPAHCRPKBWJU-KBPBESRZSA-N 1 2 307.438 2.589 50 30 DFEALO C=C(C)C[N@@H+](CC)CN1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C ZINC000096834790 426440845 /nfs/dbraw/zinc/44/08/45/426440845.db2.gz REKPAHCRPKBWJU-KBPBESRZSA-N 1 2 307.438 2.589 50 30 DFEALO C[C@H]1c2ccsc2CCN1c1[nH+]cnc2c1cnn2CCC#N ZINC000097200202 426457604 /nfs/dbraw/zinc/45/76/04/426457604.db2.gz FRNFKRAIEHOIGR-NSHDSACASA-N 1 2 324.413 2.925 50 30 DFEALO Cn1c2c([nH+]c1[C@H]1CCCN1c1ncccc1C#N)CCCC2 ZINC000275790479 426917502 /nfs/dbraw/zinc/91/75/02/426917502.db2.gz ZGBOYAOFDNUMKL-MRXNPFEDSA-N 1 2 307.401 2.907 50 30 DFEALO N#CC1(NC(=O)C[N@H+]2CCC[C@H](C(F)(F)F)C2)CCCCC1 ZINC000032832177 303145364 /nfs/dbraw/zinc/14/53/64/303145364.db2.gz YBJDWHWXBMOSJJ-LBPRGKRZSA-N 1 2 317.355 2.603 50 30 DFEALO N#CC1(NC(=O)C[N@@H+]2CCC[C@H](C(F)(F)F)C2)CCCCC1 ZINC000032832177 303145367 /nfs/dbraw/zinc/14/53/67/303145367.db2.gz YBJDWHWXBMOSJJ-LBPRGKRZSA-N 1 2 317.355 2.603 50 30 DFEALO Cc1cc(N2CC[C@@H](C(=O)N(C)c3ccccc3)C2)c(C#N)c[nH+]1 ZINC000574805503 318041667 /nfs/dbraw/zinc/04/16/67/318041667.db2.gz GLWQHODLVCNFAM-OAHLLOKOSA-N 1 2 320.396 2.751 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2C)CC1 ZINC000020352633 518864596 /nfs/dbraw/zinc/86/45/96/518864596.db2.gz VZDOFIQZSCCPIR-AWEZNQCLSA-N 1 2 322.836 2.746 50 30 DFEALO C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2c[nH+]c(CCCC)[nH]2)C1 ZINC000091694017 519120291 /nfs/dbraw/zinc/12/02/91/519120291.db2.gz PYAKIJAKCVGJDX-KRWDZBQOSA-N 1 2 305.422 2.995 50 30 DFEALO C=CC[C@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH+]c(CCCC)[nH]2)C1 ZINC000091694017 519120295 /nfs/dbraw/zinc/12/02/95/519120295.db2.gz PYAKIJAKCVGJDX-KRWDZBQOSA-N 1 2 305.422 2.995 50 30 DFEALO C=CCn1cc(C[NH2+]Cc2nc(C)c3c(n2)CCCC3)c(C)n1 ZINC000055211725 519281268 /nfs/dbraw/zinc/28/12/68/519281268.db2.gz UDMWEZMLQSIJKQ-UHFFFAOYSA-N 1 2 311.433 2.645 50 30 DFEALO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1[nH+]cc2ccccn21 ZINC000026372541 519829155 /nfs/dbraw/zinc/82/91/55/519829155.db2.gz XNENBSFICUEUGT-LRDDRELGSA-N 1 2 316.430 2.869 50 30 DFEALO CCN1C[C@H](C[N@H+](C)C[C@H](C#N)CCC#N)Oc2ccccc21 ZINC000032814684 521729832 /nfs/dbraw/zinc/72/98/32/521729832.db2.gz URVCPDVXGRMGKT-HOTGVXAUSA-N 1 2 312.417 2.649 50 30 DFEALO CCN1C[C@H](C[N@@H+](C)C[C@H](C#N)CCC#N)Oc2ccccc21 ZINC000032814684 521729833 /nfs/dbraw/zinc/72/98/33/521729833.db2.gz URVCPDVXGRMGKT-HOTGVXAUSA-N 1 2 312.417 2.649 50 30 DFEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1C ZINC000004907295 526237423 /nfs/dbraw/zinc/23/74/23/526237423.db2.gz MTTKYXXTHHRYPT-UHFFFAOYSA-N 1 2 313.313 2.689 50 30 DFEALO [NH2+]=C(NOC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000018161700 526807225 /nfs/dbraw/zinc/80/72/25/526807225.db2.gz AMNFPRKGDZATTO-UHFFFAOYSA-N 1 2 305.334 2.729 50 30 DFEALO N#CCC(=O)OC1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000021999735 182303046 /nfs/dbraw/zinc/30/30/46/182303046.db2.gz KSZGPBFUBSHVTO-UHFFFAOYSA-N 1 2 306.365 2.917 50 30 DFEALO COc1ccccc1[C@@H](Nc1ncccc1C#N)c1[nH+]ccn1C ZINC000040476556 183075378 /nfs/dbraw/zinc/07/53/78/183075378.db2.gz KDJBAARXDGBISC-MRXNPFEDSA-N 1 2 319.368 2.897 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CCN(c3cc[nH+]c(C(C)C)n3)C2)n1 ZINC000328614408 257264600 /nfs/dbraw/zinc/26/46/00/257264600.db2.gz VXUYTCCYFXFBEZ-ZDUSSCGKSA-N 1 2 314.393 2.856 50 30 DFEALO Cc1cccc(C)c1NC(=O)CO[NH+]=C(N)c1ccc(F)cc1 ZINC000029464271 257269477 /nfs/dbraw/zinc/26/94/77/257269477.db2.gz LNFXAYRJTYJIQU-UHFFFAOYSA-N 1 2 315.348 2.718 50 30 DFEALO COc1ccc(OC)c2c1C[N@H+](Cc1cccc(C#N)c1)C[C@@H]2O ZINC000053147235 425886877 /nfs/dbraw/zinc/88/68/77/425886877.db2.gz AWUIGCBQRSOPKH-INIZCTEOSA-N 1 2 324.380 2.625 50 30 DFEALO COc1ccc(OC)c2c1C[N@@H+](Cc1cccc(C#N)c1)C[C@@H]2O ZINC000053147235 425886878 /nfs/dbraw/zinc/88/68/78/425886878.db2.gz AWUIGCBQRSOPKH-INIZCTEOSA-N 1 2 324.380 2.625 50 30 DFEALO CN(C(=O)c1cccc(C#N)c1)C1CCN(c2cccc[nH+]2)CC1 ZINC000058167727 425897554 /nfs/dbraw/zinc/89/75/54/425897554.db2.gz LSEIGNGDXBQPDM-UHFFFAOYSA-N 1 2 320.396 2.694 50 30 DFEALO COc1ccc(N2CC[NH+](Cc3ccccc3C#N)CC2)cc1 ZINC000058166899 425897621 /nfs/dbraw/zinc/89/76/21/425897621.db2.gz QZEGKUSMMOUPBL-UHFFFAOYSA-N 1 2 307.397 2.889 50 30 DFEALO N#Cc1cccc(C(=O)N2CCCC[C@@H]2CCn2cc[nH+]c2)c1 ZINC000067697194 425912730 /nfs/dbraw/zinc/91/27/30/425912730.db2.gz CBUBUKMMTWGZEX-QGZVFWFLSA-N 1 2 308.385 2.840 50 30 DFEALO Cc1cccc2[nH+]c(CNC(=O)Nc3cccc(C#N)c3)cn21 ZINC000069037502 425926433 /nfs/dbraw/zinc/92/64/33/425926433.db2.gz NTYXVWGJWJNSNI-UHFFFAOYSA-N 1 2 305.341 2.836 50 30 DFEALO c1ccc(CN2CNC(Nc3nc4ccccc4s3)=[NH+]C2)cc1 ZINC000001261925 425576115 /nfs/dbraw/zinc/57/61/15/425576115.db2.gz KCXUCCDSPWSBOC-UHFFFAOYSA-N 1 2 323.425 2.894 50 30 DFEALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(C#N)cc1 ZINC000008134556 425661680 /nfs/dbraw/zinc/66/16/80/425661680.db2.gz SSCFWUAGBFSTBV-UHFFFAOYSA-N 1 2 304.353 2.646 50 30 DFEALO [NH2+]=C(NOC(=O)c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000005042440 425624303 /nfs/dbraw/zinc/62/43/03/425624303.db2.gz OPIHNHAYPRSQET-UHFFFAOYSA-N 1 2 319.704 2.726 50 30 DFEALO C[C@@H](c1ccccc1Cl)[N@H+](CC(=O)NCCC#N)C1CC1 ZINC000047257536 425868604 /nfs/dbraw/zinc/86/86/04/425868604.db2.gz UUPOKAHUXBIPSZ-LBPRGKRZSA-N 1 2 305.809 2.895 50 30 DFEALO C[C@@H](c1ccccc1Cl)[N@@H+](CC(=O)NCCC#N)C1CC1 ZINC000047257536 425868605 /nfs/dbraw/zinc/86/86/05/425868605.db2.gz UUPOKAHUXBIPSZ-LBPRGKRZSA-N 1 2 305.809 2.895 50 30 DFEALO N#Cc1c(Cl)nsc1NCCc1cn2ccccc2[nH+]1 ZINC000048235534 425873685 /nfs/dbraw/zinc/87/36/85/425873685.db2.gz BAZDFLMZXQHBNV-UHFFFAOYSA-N 1 2 303.778 2.970 50 30 DFEALO Cc1csc(N2CC[NH+](Cc3cc(C#N)ccc3F)CC2)n1 ZINC000071852376 425995547 /nfs/dbraw/zinc/99/55/47/425995547.db2.gz TUINZIFXBCUDRE-UHFFFAOYSA-N 1 2 316.405 2.785 50 30 DFEALO C[NH+](C)[C@H](CNc1ccc(C#N)cn1)c1c(F)cccc1F ZINC000075139775 426065161 /nfs/dbraw/zinc/06/51/61/426065161.db2.gz PONWFSVZHMIOQT-CQSZACIVSA-N 1 2 302.328 2.946 50 30 DFEALO C[C@H](CC#N)Sc1ccccc1NC(=O)Cn1cc[nH+]c1 ZINC000095953640 426376806 /nfs/dbraw/zinc/37/68/06/426376806.db2.gz YYXFOXSENGQUCK-GFCCVEGCSA-N 1 2 300.387 2.916 50 30 DFEALO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C(=O)Nc2ccccc2O3)cc1 ZINC000225479764 426603805 /nfs/dbraw/zinc/60/38/05/426603805.db2.gz CLNJGDYGFALOEM-RDJZCZTQSA-N 1 2 319.364 2.532 50 30 biogenic,in-vitro DFEALO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C(=O)Nc2ccccc2O3)cc1 ZINC000225479764 426603809 /nfs/dbraw/zinc/60/38/09/426603809.db2.gz CLNJGDYGFALOEM-RDJZCZTQSA-N 1 2 319.364 2.532 50 30 biogenic,in-vitro DFEALO CCN1CCN(C(=O)NCCC2=CCCC2)C[C@H]1c1[nH]cc[nH+]1 ZINC000328642878 426984239 /nfs/dbraw/zinc/98/42/39/426984239.db2.gz YOTFKKMRKZPIKY-HNNXBMFYSA-N 1 2 317.437 2.503 50 30 DFEALO N#CC1(NC(=O)C[N@H+]2CCC[C@@H](C(F)(F)F)C2)CCCCC1 ZINC000032832174 303145277 /nfs/dbraw/zinc/14/52/77/303145277.db2.gz YBJDWHWXBMOSJJ-GFCCVEGCSA-N 1 2 317.355 2.603 50 30 DFEALO N#CC1(NC(=O)C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)CCCCC1 ZINC000032832174 303145278 /nfs/dbraw/zinc/14/52/78/303145278.db2.gz YBJDWHWXBMOSJJ-GFCCVEGCSA-N 1 2 317.355 2.603 50 30 DFEALO N#CC1(c2ccc(C(=O)N3CCC[C@H]3Cn3cc[nH+]c3)cc2)CC1 ZINC000180540417 337176228 /nfs/dbraw/zinc/17/62/28/337176228.db2.gz UWDNPRUDEMRDCU-KRWDZBQOSA-N 1 2 320.396 2.743 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cc(C)ccc2Cl)CC1 ZINC000013324098 518863728 /nfs/dbraw/zinc/86/37/28/518863728.db2.gz PVOFPUWVTGTSSN-AWEZNQCLSA-N 1 2 322.836 2.746 50 30 DFEALO C[N@H+](CC(=O)Nc1n[nH]c(-c2ccccn2)n1)Cc1ccccc1 ZINC000058323078 522405501 /nfs/dbraw/zinc/40/55/01/522405501.db2.gz HRRRLMMUSAEQMB-UHFFFAOYSA-N 1 2 322.372 2.587 50 30 DFEALO C[N@@H+](CC(=O)Nc1n[nH]c(-c2ccccn2)n1)Cc1ccccc1 ZINC000058323078 522405510 /nfs/dbraw/zinc/40/55/10/522405510.db2.gz HRRRLMMUSAEQMB-UHFFFAOYSA-N 1 2 322.372 2.587 50 30 DFEALO C[N@H+](CC(=O)Nc1nc(-c2ccccn2)n[nH]1)Cc1ccccc1 ZINC000058323078 522405519 /nfs/dbraw/zinc/40/55/19/522405519.db2.gz HRRRLMMUSAEQMB-UHFFFAOYSA-N 1 2 322.372 2.587 50 30 DFEALO C[N@@H+](CC(=O)Nc1nc(-c2ccccn2)n[nH]1)Cc1ccccc1 ZINC000058323078 522405530 /nfs/dbraw/zinc/40/55/30/522405530.db2.gz HRRRLMMUSAEQMB-UHFFFAOYSA-N 1 2 322.372 2.587 50 30 DFEALO N#Cc1nnc2ccccc2c1N1CCc2c([nH+]cn2C2CC2)C1 ZINC000095400227 185353946 /nfs/dbraw/zinc/35/39/46/185353946.db2.gz DJQQEMBLAZGAQV-UHFFFAOYSA-N 1 2 316.368 2.596 50 30 DFEALO N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000095435644 185364711 /nfs/dbraw/zinc/36/47/11/185364711.db2.gz KRLGWCKNYBEMFO-CYBMUJFWSA-N 1 2 309.329 2.552 50 30 DFEALO Cc1[nH+]c2ccccc2n1CC(=O)OCc1ccc(C#N)cc1 ZINC000015879614 182023508 /nfs/dbraw/zinc/02/35/08/182023508.db2.gz YAJLVMOQLMXWPB-UHFFFAOYSA-N 1 2 305.337 2.960 50 30 DFEALO CC12CN3CC(C)(C[NH+](C1)C3C1(CCC#N)CCCCC1)C2O ZINC000019332199 182115779 /nfs/dbraw/zinc/11/57/79/182115779.db2.gz JXELAUPBMBZQQV-UHFFFAOYSA-N 1 2 317.477 2.585 50 30 DFEALO OC(CC#CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1 ZINC000019791377 182149189 /nfs/dbraw/zinc/14/91/89/182149189.db2.gz TXJRVVQFJZEDQC-UHFFFAOYSA-N 1 2 321.420 2.648 50 30 DFEALO COc1ccc(-c2ncc(C[N@@H+]3CCC[C@@H](C#N)C3)cn2)cc1 ZINC000097776046 193756956 /nfs/dbraw/zinc/75/69/56/193756956.db2.gz WBXSUAMPXUFKFP-AWEZNQCLSA-N 1 2 308.385 2.888 50 30 DFEALO COc1ccc(-c2ncc(C[N@H+]3CCC[C@@H](C#N)C3)cn2)cc1 ZINC000097776046 193756957 /nfs/dbraw/zinc/75/69/57/193756957.db2.gz WBXSUAMPXUFKFP-AWEZNQCLSA-N 1 2 308.385 2.888 50 30 DFEALO N#Cc1c(C[NH+]2CCN(c3nccs3)CC2)cn2ccccc12 ZINC000065611391 184373919 /nfs/dbraw/zinc/37/39/19/184373919.db2.gz DYSNDIXKVMKIRF-UHFFFAOYSA-N 1 2 323.425 2.590 50 30 DFEALO Cc1[nH]c[nH+]c1-c1cc(-c2ccc3c(c2)OCO3)nc(N)c1C#N ZINC000067726115 542459658 /nfs/dbraw/zinc/45/96/58/542459658.db2.gz LYZRVKVTEWGQBF-UHFFFAOYSA-N 1 2 319.324 2.630 50 30 DFEALO C[C@H](CCc1ccco1)Nc1[nH+]cnc2c1cnn2CCC#N ZINC000097200237 257272412 /nfs/dbraw/zinc/27/24/12/257272412.db2.gz IEASIXWULYDJAX-GFCCVEGCSA-N 1 2 310.361 2.766 50 30 DFEALO C=CCc1cc(OC)ccc1OCCOCCn1cc[nH+]c1 ZINC000003461700 257265650 /nfs/dbraw/zinc/26/56/50/257265650.db2.gz DHPXMAHLLYVJLY-UHFFFAOYSA-N 1 2 302.374 2.716 50 30 DFEALO COc1ccc(/C=[NH+]/CCN2Cc3ccccc3C2=O)cc1OC ZINC000003024318 425608698 /nfs/dbraw/zinc/60/86/98/425608698.db2.gz GHYYBPQKYSEDSY-UDWIEESQSA-N 1 2 324.380 2.779 50 30 DFEALO COc1ccccc1[C@H](Nc1ccc(C#N)cn1)c1[nH+]ccn1C ZINC000009318965 425685248 /nfs/dbraw/zinc/68/52/48/425685248.db2.gz OROCMCBFCRAMQN-KRWDZBQOSA-N 1 2 319.368 2.897 50 30 DFEALO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000032668185 425839396 /nfs/dbraw/zinc/83/93/96/425839396.db2.gz NWTLPPHVKCEPOC-BZPMIXESSA-N 1 2 319.371 2.704 50 30 DFEALO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000032668185 425839397 /nfs/dbraw/zinc/83/93/97/425839397.db2.gz NWTLPPHVKCEPOC-BZPMIXESSA-N 1 2 319.371 2.704 50 30 DFEALO N#Cc1cc(Cl)ccc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000069810007 425958966 /nfs/dbraw/zinc/95/89/66/425958966.db2.gz UOOUROJHEHVYFV-UHFFFAOYSA-N 1 2 312.804 2.929 50 30 DFEALO N#Cc1cc(Cl)ccc1N1CC[NH+](Cc2ccccn2)CC1 ZINC000096453285 426430450 /nfs/dbraw/zinc/43/04/50/426430450.db2.gz KUMHPVMSMVLANX-UHFFFAOYSA-N 1 2 312.804 2.929 50 30 DFEALO Cn1cccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000244866685 426729765 /nfs/dbraw/zinc/72/97/65/426729765.db2.gz WAPTVQITJCEQMB-UHFFFAOYSA-N 1 2 316.836 2.830 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000284772927 427196459 /nfs/dbraw/zinc/19/64/59/427196459.db2.gz XNJMHKAGNORYRZ-CGTJXYLNSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@H+]1Cc1ccc(C#N)cc1F ZINC000284772927 427196467 /nfs/dbraw/zinc/19/64/67/427196467.db2.gz XNJMHKAGNORYRZ-CGTJXYLNSA-N 1 2 318.392 2.713 50 30 DFEALO Clc1ccc(C[NH+]2CCN(N=Cc3cccnc3)CC2)cc1 ZINC000254759835 427221741 /nfs/dbraw/zinc/22/17/41/427221741.db2.gz QYXDBTHFPSCNQQ-UHFFFAOYSA-N 1 2 314.820 2.887 50 30 DFEALO O=C(N=C1[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccncc1 ZINC000254845824 427224309 /nfs/dbraw/zinc/22/43/09/427224309.db2.gz ZYIQUIJPDXRGRI-UHFFFAOYSA-N 1 2 314.348 2.966 50 30 DFEALO Cc1csc([C@H](C#N)C(=O)c2ccnc(-n3cc[nH+]c3)c2)n1 ZINC000097164002 332193517 /nfs/dbraw/zinc/19/35/17/332193517.db2.gz WKLVEXZBVIHMHS-GFCCVEGCSA-N 1 2 309.354 2.522 50 30 DFEALO CC[C@@H](CNc1nc(C(C)C)ccc1C#N)[NH+]1CCOCC1 ZINC000534675685 334327007 /nfs/dbraw/zinc/32/70/07/334327007.db2.gz ZGAOXXCDQNKZFF-HNNXBMFYSA-N 1 2 302.422 2.599 50 30 DFEALO COc1ccc(C(N)=[NH+]O[C@H](C)c2nc(C(C)C)no2)cc1 ZINC000071922441 523369690 /nfs/dbraw/zinc/36/96/90/523369690.db2.gz NDTREEVPUSOKLA-SNVBAGLBSA-N 1 2 304.350 2.600 50 30 DFEALO COc1ccc(C(N)=[NH+]OCc2noc(-c3ccccc3)n2)cc1 ZINC000069773166 523370224 /nfs/dbraw/zinc/37/02/24/523370224.db2.gz QHTCDDVLQSRETF-UHFFFAOYSA-N 1 2 324.340 2.582 50 30 DFEALO Cc1cccc(C(=O)N2CCC[N@H+](C[C@@H](C#N)CCC#N)CC2)c1 ZINC000040497412 524175052 /nfs/dbraw/zinc/17/50/52/524175052.db2.gz LGEZSLWLBMMTBT-QGZVFWFLSA-N 1 2 324.428 2.586 50 30 DFEALO Cc1cccc(C(=O)N2CCC[N@@H+](C[C@@H](C#N)CCC#N)CC2)c1 ZINC000040497412 524175059 /nfs/dbraw/zinc/17/50/59/524175059.db2.gz LGEZSLWLBMMTBT-QGZVFWFLSA-N 1 2 324.428 2.586 50 30 DFEALO Cc1ccccc1OCC(=O)ONC(=[NH2+])c1ccccc1Cl ZINC000004600464 525280676 /nfs/dbraw/zinc/28/06/76/525280676.db2.gz IWGZNCMMQRVUCW-UHFFFAOYSA-N 1 2 318.760 2.891 50 30 DFEALO Brc1cncc2[nH]cc(C#CCn3cc[nH+]c3)c21 ZINC000725246096 546413181 /nfs/dbraw/zinc/41/31/81/546413181.db2.gz RJDBYJRMDFJZAV-UHFFFAOYSA-N 1 2 301.147 2.574 50 30 DFEALO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](Cc2ccc(F)cc2C#N)C1 ZINC000095427809 185362062 /nfs/dbraw/zinc/36/20/62/185362062.db2.gz DAFNPPMYYRMFHW-HNNXBMFYSA-N 1 2 319.380 2.796 50 30 DFEALO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](Cc2ccc(F)cc2C#N)C1 ZINC000095427809 185362063 /nfs/dbraw/zinc/36/20/63/185362063.db2.gz DAFNPPMYYRMFHW-HNNXBMFYSA-N 1 2 319.380 2.796 50 30 DFEALO CN(C)/C=[NH+]/c1c(C#N)c2n(c1C(=O)c1ccccc1)CCC2 ZINC000004728847 181143811 /nfs/dbraw/zinc/14/38/11/181143811.db2.gz KQKRPXZSIRAHTK-UDWIEESQSA-N 1 2 306.369 2.758 50 30 DFEALO CCC(=O)Nc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000006349575 181333081 /nfs/dbraw/zinc/33/30/81/181333081.db2.gz JUFMPFXTTABSMC-UHFFFAOYSA-N 1 2 312.377 2.500 50 30 DFEALO CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000016082605 182032006 /nfs/dbraw/zinc/03/20/06/182032006.db2.gz ZAECAOSXCPXBPI-UHFFFAOYSA-N 1 2 301.390 2.611 50 30 in-vitro DFEALO OC1(CC#CC[NH+]2CCOCC2)c2ccccc2-c2ccccc21 ZINC000019996068 182175554 /nfs/dbraw/zinc/17/55/54/182175554.db2.gz NFRXHMPNKCYKNN-UHFFFAOYSA-N 1 2 319.404 2.629 50 30 DFEALO N#Cc1cccc(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000043210827 183344318 /nfs/dbraw/zinc/34/43/18/183344318.db2.gz JYAHJNNTCCMUGF-UHFFFAOYSA-N 1 2 306.365 2.621 50 30 DFEALO C=CCOc1ccc(C[NH2+][C@@H](C)c2nnc[nH]2)c(OCC=C)c1 ZINC000065387784 184334132 /nfs/dbraw/zinc/33/41/32/184334132.db2.gz MHPGKUQKHATRRU-ZDUSSCGKSA-N 1 2 314.389 2.785 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cccc3ccccc32)CC1 ZINC000012380421 257263257 /nfs/dbraw/zinc/26/32/57/257263257.db2.gz QNSWCWBLZOLSTH-INIZCTEOSA-N 1 2 324.424 2.937 50 30 DFEALO Cc1cc(C(=O)N[C@@H]2CCO[C@@H](c3c[nH+]cn3C)C2)c(C)o1 ZINC000328629896 257263603 /nfs/dbraw/zinc/26/36/03/257263603.db2.gz PHNXFJPLKYPTPL-IUODEOHRSA-N 1 2 303.362 2.855 50 30 DFEALO Cc1cccc(CNC(=O)C[N@@H+]2CCC[C@]23CCNC3=O)c1 ZINC000328596853 257265023 /nfs/dbraw/zinc/26/50/23/257265023.db2.gz AWDCGOJCLHEUAM-QGZVFWFLSA-N 1 2 301.390 2.646 50 30 DFEALO Cc1cccc(CNC(=O)C[N@H+]2CCC[C@]23CCNC3=O)c1 ZINC000328596853 257265024 /nfs/dbraw/zinc/26/50/24/257265024.db2.gz AWDCGOJCLHEUAM-QGZVFWFLSA-N 1 2 301.390 2.646 50 30 DFEALO [NH2+]=C(NCCc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 ZINC000013132558 425749137 /nfs/dbraw/zinc/74/91/37/425749137.db2.gz MZVZJQXBZOVMFZ-UHFFFAOYSA-N 1 2 324.359 2.594 50 30 DFEALO C=CC[NH+]1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000013327907 425753558 /nfs/dbraw/zinc/75/35/58/425753558.db2.gz ODWVXDFPRAHAQC-UHFFFAOYSA-N 1 2 313.228 2.866 50 30 DFEALO N#Cc1ccnc(N2CC[NH+](Cc3ccc(Cl)s3)CC2)c1 ZINC000044895701 425858603 /nfs/dbraw/zinc/85/86/03/425858603.db2.gz MUCLLBHNPUEVFB-UHFFFAOYSA-N 1 2 318.833 2.990 50 30 DFEALO N#CCC[N@H+](C[C@@H]1CCOC1)Cn1ccc(-c2ccccc2)n1 ZINC000071890227 425999787 /nfs/dbraw/zinc/99/97/87/425999787.db2.gz LCFQTSXMPYHSSR-INIZCTEOSA-N 1 2 310.401 2.760 50 30 DFEALO N#CCC[N@@H+](C[C@@H]1CCOC1)Cn1ccc(-c2ccccc2)n1 ZINC000071890227 425999791 /nfs/dbraw/zinc/99/97/91/425999791.db2.gz LCFQTSXMPYHSSR-INIZCTEOSA-N 1 2 310.401 2.760 50 30 DFEALO Cc1cccn2c(=O)cc(C[N@H+](CCC#N)CC3CCC3)nc12 ZINC000072308439 426014427 /nfs/dbraw/zinc/01/44/27/426014427.db2.gz XVTOFNSXFONQEU-UHFFFAOYSA-N 1 2 310.401 2.519 50 30 DFEALO Cc1cccn2c(=O)cc(C[N@@H+](CCC#N)CC3CCC3)nc12 ZINC000072308439 426014430 /nfs/dbraw/zinc/01/44/30/426014430.db2.gz XVTOFNSXFONQEU-UHFFFAOYSA-N 1 2 310.401 2.519 50 30 DFEALO C[C@H]1c2ccc(F)cc2CC[N@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000096414953 426418536 /nfs/dbraw/zinc/41/85/36/426418536.db2.gz HHLYDWUTAKLTLA-SGTLLEGYSA-N 1 2 315.392 2.553 50 30 DFEALO C[C@H]1c2ccc(F)cc2CC[N@@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000096414953 426418540 /nfs/dbraw/zinc/41/85/40/426418540.db2.gz HHLYDWUTAKLTLA-SGTLLEGYSA-N 1 2 315.392 2.553 50 30 DFEALO C[N@H+](CCS(=O)(=O)c1ccc(C#N)cc1)Cc1ccsc1 ZINC000096448401 426428172 /nfs/dbraw/zinc/42/81/72/426428172.db2.gz DUASWRMEBROMOH-UHFFFAOYSA-N 1 2 320.439 2.525 50 30 DFEALO C[N@@H+](CCS(=O)(=O)c1ccc(C#N)cc1)Cc1ccsc1 ZINC000096448401 426428176 /nfs/dbraw/zinc/42/81/76/426428176.db2.gz DUASWRMEBROMOH-UHFFFAOYSA-N 1 2 320.439 2.525 50 30 DFEALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100432875 426481951 /nfs/dbraw/zinc/48/19/51/426481951.db2.gz AVVRDELYUKPURC-UHFFFAOYSA-N 1 2 323.396 2.532 50 30 DFEALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100432875 426481953 /nfs/dbraw/zinc/48/19/53/426481953.db2.gz AVVRDELYUKPURC-UHFFFAOYSA-N 1 2 323.396 2.532 50 30 DFEALO Cn1cc(C[N@@H+]2C[C@@H](F)C[C@H]2CNC(=O)C[C@@H]2C=CCC2)cn1 ZINC000328622524 426980448 /nfs/dbraw/zinc/98/04/48/426980448.db2.gz BGXZNVOFHLCZPG-KBMXLJTQSA-N 1 2 320.412 2.645 50 30 DFEALO Cn1cc(C[N@H+]2C[C@@H](F)C[C@H]2CNC(=O)C[C@@H]2C=CCC2)cn1 ZINC000328622524 426980456 /nfs/dbraw/zinc/98/04/56/426980456.db2.gz BGXZNVOFHLCZPG-KBMXLJTQSA-N 1 2 320.412 2.645 50 30 DFEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCc2sccc2[C@H]1C ZINC000252515780 427185715 /nfs/dbraw/zinc/18/57/15/427185715.db2.gz NJYQJORPMDOVNW-MLGOLLRUSA-N 1 2 305.447 2.722 50 30 DFEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCc2sccc2[C@H]1C ZINC000252515780 427185717 /nfs/dbraw/zinc/18/57/17/427185717.db2.gz NJYQJORPMDOVNW-MLGOLLRUSA-N 1 2 305.447 2.722 50 30 DFEALO C=C(Br)C[NH+](C[C@H]1CCCO1)C[C@H]1CCCO1 ZINC000052441381 277761118 /nfs/dbraw/zinc/76/11/18/277761118.db2.gz HVYKRPHAXAIGTP-CHWSQXEVSA-N 1 2 304.228 2.555 50 30 DFEALO Cc1cc(N2CC[C@@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)[nH+]1 ZINC000229901448 280571014 /nfs/dbraw/zinc/57/10/14/280571014.db2.gz OOJDNZURKMZMQY-WMLDXEAASA-N 1 2 324.428 2.550 50 30 DFEALO C#CCNC(=O)c1cccc(OCc2cn3cccc(C)c3[nH+]2)c1 ZINC000026262018 518285971 /nfs/dbraw/zinc/28/59/71/518285971.db2.gz NEDSSCYEQIRMFE-UHFFFAOYSA-N 1 2 319.364 2.585 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc(Cl)cc2)CC1 ZINC000013323101 518863279 /nfs/dbraw/zinc/86/32/79/518863279.db2.gz PLOFWGNPWCSADQ-MRXNPFEDSA-N 1 2 322.836 2.828 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2cccc(Cl)c2)CC1 ZINC000020572958 518863384 /nfs/dbraw/zinc/86/33/84/518863384.db2.gz IMOHBNSBEJNVEZ-MRXNPFEDSA-N 1 2 322.836 2.828 50 30 DFEALO [NH2+]=C(COc1ccc(Cl)cc1)NOC(=O)c1ccsc1 ZINC000004709740 526812893 /nfs/dbraw/zinc/81/28/93/526812893.db2.gz WMFVLVGWJBAIBV-UHFFFAOYSA-N 1 2 310.762 2.910 50 30 DFEALO N#Cc1c(N)nc2c(c1-c1c[nH]c(CC3CCCC3)[nH+]1)COCC2 ZINC000071730630 191018092 /nfs/dbraw/zinc/01/80/92/191018092.db2.gz PRYGBMYJRBLPMK-UHFFFAOYSA-N 1 2 323.400 2.731 50 30 DFEALO C=CCc1cc(-c2[nH+]ccn2[C@H](C)Cn2cncn2)ccc1O ZINC000071759638 191026461 /nfs/dbraw/zinc/02/64/61/191026461.db2.gz REXWURYVFKMTBQ-CYBMUJFWSA-N 1 2 309.373 2.837 50 30 DFEALO [NH2+]=C(NOC(=O)c1cc(Cl)ccc1Cl)c1ccncc1 ZINC000004978724 181183411 /nfs/dbraw/zinc/18/34/11/181183411.db2.gz RLYUELHKPZANPW-UHFFFAOYSA-N 1 2 310.140 2.866 50 30 DFEALO Cn1cccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019419401 182122689 /nfs/dbraw/zinc/12/26/89/182122689.db2.gz WAPTVQITJCEQMB-UYRXBGFRSA-N 1 2 316.836 2.830 50 30 DFEALO C=CCNc1nc2c(cnn2C)c(NCc2ccc(C)cc2)[nH+]1 ZINC000021929486 182298832 /nfs/dbraw/zinc/29/88/32/182298832.db2.gz XOTFCNYYRRIEMH-UHFFFAOYSA-N 1 2 308.389 2.882 50 30 DFEALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023437450 182361603 /nfs/dbraw/zinc/36/16/03/182361603.db2.gz FPVCOUFAHAFAJF-UHFFFAOYSA-N 1 2 319.408 2.825 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000284733020 218153457 /nfs/dbraw/zinc/15/34/57/218153457.db2.gz IKXUSCBKZWZOKK-RYQLBKOJSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@H+]1Cc1ccc(F)c(C#N)c1 ZINC000284733020 218153459 /nfs/dbraw/zinc/15/34/59/218153459.db2.gz IKXUSCBKZWZOKK-RYQLBKOJSA-N 1 2 318.392 2.713 50 30 DFEALO CC(C)N(C(=O)CO[NH+]=C(N)c1ccc(Cl)cc1)C(C)C ZINC000029465317 257211042 /nfs/dbraw/zinc/21/10/42/257211042.db2.gz ODDGOWNYUQKEHJ-UHFFFAOYSA-N 1 2 311.813 2.622 50 30 DFEALO C=CC(=O)N[C@H](c1[nH+]ccn1C)c1cc(OC)cc(OC)c1 ZINC000328594345 257265238 /nfs/dbraw/zinc/26/52/38/257265238.db2.gz DXIWKVOKKBYAAN-HNNXBMFYSA-N 1 2 301.346 2.669 50 30 DFEALO C=CC[N@@H+](CC(=O)N[C@](C)(C#N)C(C)C)Cc1cccc(C#N)c1 ZINC000063300907 425900496 /nfs/dbraw/zinc/90/04/96/425900496.db2.gz QYXJIBZSZYJTEN-LJQANCHMSA-N 1 2 324.428 2.601 50 30 DFEALO C=CC[N@H+](CC(=O)N[C@](C)(C#N)C(C)C)Cc1cccc(C#N)c1 ZINC000063300907 425900497 /nfs/dbraw/zinc/90/04/97/425900497.db2.gz QYXJIBZSZYJTEN-LJQANCHMSA-N 1 2 324.428 2.601 50 30 DFEALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)CCCC#N ZINC000007680446 425649386 /nfs/dbraw/zinc/64/93/86/425649386.db2.gz KJNDVTRDKFCDON-UHFFFAOYSA-N 1 2 324.222 2.932 50 30 DFEALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)CCCC#N ZINC000007680446 425649389 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N#Cc1ccc(N2CCC[N@@H+](Cc3nnc(C4CC4)o3)CC2)cc1 ZINC000071824736 425992321 /nfs/dbraw/zinc/99/23/21/425992321.db2.gz PGIRRQMHBIRIBA-UHFFFAOYSA-N 1 2 323.400 2.531 50 30 DFEALO N#CCC[C@H](C#N)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000071832861 425993372 /nfs/dbraw/zinc/99/33/72/425993372.db2.gz ACCXVTAJEVSGBO-CQSZACIVSA-N 1 2 302.809 2.906 50 30 DFEALO C=C(Br)C[N@@H+](C)[C@H](CO)c1ccc(OC)cc1 ZINC000071904929 426001823 /nfs/dbraw/zinc/00/18/23/426001823.db2.gz JMCNIAQMBQIRNU-CYBMUJFWSA-N 1 2 300.196 2.569 50 30 DFEALO C=C(Br)C[N@H+](C)[C@H](CO)c1ccc(OC)cc1 ZINC000071904929 426001826 /nfs/dbraw/zinc/00/18/26/426001826.db2.gz JMCNIAQMBQIRNU-CYBMUJFWSA-N 1 2 300.196 2.569 50 30 DFEALO N#Cc1ccc(OCCN2CCc3c([nH+]cn3C3CC3)C2)cc1 ZINC000069444127 425940500 /nfs/dbraw/zinc/94/05/00/425940500.db2.gz QSXVVZYIGQGBLQ-UHFFFAOYSA-N 1 2 308.385 2.527 50 30 DFEALO N#Cc1ccc(OCC[N@@H+]2CCc3c(ncn3C3CC3)C2)cc1 ZINC000069444127 425940502 /nfs/dbraw/zinc/94/05/02/425940502.db2.gz QSXVVZYIGQGBLQ-UHFFFAOYSA-N 1 2 308.385 2.527 50 30 DFEALO N#Cc1ccc(OCC[N@H+]2CCc3c(ncn3C3CC3)C2)cc1 ZINC000069444127 425940504 /nfs/dbraw/zinc/94/05/04/425940504.db2.gz QSXVVZYIGQGBLQ-UHFFFAOYSA-N 1 2 308.385 2.527 50 30 DFEALO Cc1c[nH+]ccc1NS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096500775 426437629 /nfs/dbraw/zinc/43/76/29/426437629.db2.gz QSSDSONCQOPSEX-UHFFFAOYSA-N 1 2 307.762 2.716 50 30 DFEALO C[C@@H]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])C[C@@H]1n1cc[nH+]c1 ZINC000274258353 426731705 /nfs/dbraw/zinc/73/17/05/426731705.db2.gz MEFJNSNRIFCPII-WBMJQRKESA-N 1 2 311.345 2.750 50 30 DFEALO N#C[C@H](NC(=O)C1CC[NH+](CC(F)F)CC1)C1CCCCC1 ZINC000253418617 427203821 /nfs/dbraw/zinc/20/38/21/427203821.db2.gz VWPNTPJZVCFSMU-AWEZNQCLSA-N 1 2 313.392 2.552 50 30 DFEALO C[N@H+](Cc1cc(-c2ccccc2)n[nH]1)Cc1cc(C#N)ccn1 ZINC000299769277 427768268 /nfs/dbraw/zinc/76/82/68/427768268.db2.gz VYVMZIKSRJDDTC-UHFFFAOYSA-N 1 2 303.369 2.975 50 30 DFEALO C[N@@H+](Cc1cc(-c2ccccc2)n[nH]1)Cc1cc(C#N)ccn1 ZINC000299769277 427768271 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/nfs/dbraw/zinc/16/34/43/184163443.db2.gz SGTBDEILZYSIGQ-KDOFPFPSSA-N 1 2 317.433 2.742 50 30 DFEALO Cc1[nH+]c2n(c1C)CCN(Cc1cn3ccccc3c1C#N)C2 ZINC000065464757 184349411 /nfs/dbraw/zinc/34/94/11/184349411.db2.gz VPYVMRZMAMKDOZ-UHFFFAOYSA-N 1 2 305.385 2.640 50 30 DFEALO CCOc1ccccc1NC(=S)NCCCn1cc[nH+]c1 ZINC000101921510 256571115 /nfs/dbraw/zinc/57/11/15/256571115.db2.gz MGNWZPAIBLPCGQ-UHFFFAOYSA-N 1 2 304.419 2.879 50 30 DFEALO CCOC(=O)N1CC[NH+](CC#C[C@]2(C)CCCC(C)(C)O2)CC1 ZINC000019626640 257262497 /nfs/dbraw/zinc/26/24/97/257262497.db2.gz DKGRGAURYRGJSG-SFHVURJKSA-N 1 2 322.449 2.502 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccccc2C(C)C)CC1 ZINC000012383105 257263513 /nfs/dbraw/zinc/26/35/13/257263513.db2.gz QEPGMNZYKNQMFL-INIZCTEOSA-N 1 2 316.445 2.908 50 30 DFEALO C[C@@H]1C[C@H](NC(=O)[C@H]2CCN2C(=O)OC(C)(C)C)c2[nH+]ccn21 ZINC000328597674 257264925 /nfs/dbraw/zinc/26/49/25/257264925.db2.gz IOYRUOACHLPKIN-GRYCIOLGSA-N 1 2 320.393 2.855 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CCN(c3nc(C)[nH+]c(C)c3C)C2)n1 ZINC000328609903 257265273 /nfs/dbraw/zinc/26/52/73/257265273.db2.gz GBSZIPHJTJKFMD-AWEZNQCLSA-N 1 2 314.393 2.658 50 30 DFEALO C[C@@H]1CCC[C@@H](C)N1C(=O)CO[NH+]=C(N)c1ccc(Cl)cc1 ZINC000029465204 257269533 /nfs/dbraw/zinc/26/95/33/257269533.db2.gz LMXIILLLUNYAQB-VXGBXAGGSA-N 1 2 323.824 2.766 50 30 DFEALO C[C@@H]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])C[C@H]1n1cc[nH+]c1 ZINC000274258350 296564255 /nfs/dbraw/zinc/56/42/55/296564255.db2.gz MEFJNSNRIFCPII-MLGOLLRUSA-N 1 2 311.345 2.750 50 30 DFEALO N#Cc1ccc(F)c(C[NH+]2CCN(c3ccccc3O)CC2)c1 ZINC000053943878 425888790 /nfs/dbraw/zinc/88/87/90/425888790.db2.gz JINFSOHEDRGFMS-UHFFFAOYSA-N 1 2 311.360 2.725 50 30 DFEALO C(=N/N1CCOCC1)\c1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000000079310 425534844 /nfs/dbraw/zinc/53/48/44/425534844.db2.gz WZTHLFSSDQYQEH-XMHGGMMESA-N 1 2 306.369 2.667 50 30 DFEALO CCC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)CCCC1=O ZINC000001425777 425580699 /nfs/dbraw/zinc/58/06/99/425580699.db2.gz 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426298746 /nfs/dbraw/zinc/29/87/46/426298746.db2.gz NEWJAVFXUCXFIV-GOSISDBHSA-N 1 2 309.369 2.854 50 30 DFEALO CC(C)[C@H]1c2[nH+]ccn2CCCN1C(=O)c1ccc(C#N)cc1 ZINC000253408991 427204997 /nfs/dbraw/zinc/20/49/97/427204997.db2.gz LHGYVZBLAFZKNV-INIZCTEOSA-N 1 2 308.385 2.998 50 30 DFEALO CC[N@@H+]1CCc2c(C#N)c(Cl)nc(N3CCCCC3)c2C1 ZINC000020841277 276236337 /nfs/dbraw/zinc/23/63/37/276236337.db2.gz XSVJINUGAXWGCI-UHFFFAOYSA-N 1 2 304.825 2.975 50 30 DFEALO CC[N@H+]1CCc2c(C#N)c(Cl)nc(N3CCCCC3)c2C1 ZINC000020841277 276236339 /nfs/dbraw/zinc/23/63/39/276236339.db2.gz XSVJINUGAXWGCI-UHFFFAOYSA-N 1 2 304.825 2.975 50 30 DFEALO Cc1cc(C)c(Cc2cnc(NC3=[NH+]CCN3)s2)c(C)c1 ZINC000068604406 278661156 /nfs/dbraw/zinc/66/11/56/278661156.db2.gz QXHBMFLOTUJLAX-UHFFFAOYSA-N 1 2 300.431 2.839 50 30 DFEALO C=CCN(Cc1ccco1)C(=O)Cc1c[nH+]c2c(C)cccn12 ZINC000065408607 518788579 /nfs/dbraw/zinc/78/85/79/518788579.db2.gz UWLPLDHBORVPEZ-UHFFFAOYSA-N 1 2 309.369 2.993 50 30 DFEALO CCOc1ccc(Nc2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000065520113 521141292 /nfs/dbraw/zinc/14/12/92/521141292.db2.gz ARTUDSKBMVJICC-UHFFFAOYSA-N 1 2 308.345 2.882 50 30 DFEALO Cn1c[nH+]cc1[C@@H]1C[C@H](Nc2ncc(C#N)cc2Cl)CCO1 ZINC000328628736 534814897 /nfs/dbraw/zinc/81/48/97/534814897.db2.gz OAHBIVBGHKDWLC-RISCZKNCSA-N 1 2 317.780 2.672 50 30 DFEALO N#Cc1cc(N2CC[C@@H](Oc3cc[nH+]cc3)C2)ccc1[N+](=O)[O-] ZINC000097145117 185415620 /nfs/dbraw/zinc/41/56/20/185415620.db2.gz QSGIOBPICBHJAU-OAHLLOKOSA-N 1 2 310.313 2.519 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004300060 181094299 /nfs/dbraw/zinc/09/42/99/181094299.db2.gz KCMGMWOOVWKCSB-UHFFFAOYSA-N 1 2 319.704 2.726 50 30 DFEALO C=CCNc1nc2c(cnn2C)c(NCc2ccccc2OC)[nH+]1 ZINC000021929967 182299088 /nfs/dbraw/zinc/29/90/88/182299088.db2.gz SVFFEBWZQXDFJY-UHFFFAOYSA-N 1 2 324.388 2.582 50 30 DFEALO N#CCCn1ncc2c1nc[nH+]c2NCCc1cccc(F)c1 ZINC000097199907 257272376 /nfs/dbraw/zinc/27/23/76/257272376.db2.gz JJUCYWZNCZTCCD-UHFFFAOYSA-N 1 2 310.336 2.534 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CC[N@@H+](Cc3nccn3C(C)C)C2)n1 ZINC000328624134 257264085 /nfs/dbraw/zinc/26/40/85/257264085.db2.gz JSNOUGIRWYYLGD-AWEZNQCLSA-N 1 2 316.409 2.715 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3nccn3C(C)C)C2)n1 ZINC000328624134 257264087 /nfs/dbraw/zinc/26/40/87/257264087.db2.gz JSNOUGIRWYYLGD-AWEZNQCLSA-N 1 2 316.409 2.715 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CCN(c3cc[nH+]c(C(C)C)n3)C2)n1 ZINC000328614407 257264356 /nfs/dbraw/zinc/26/43/56/257264356.db2.gz VXUYTCCYFXFBEZ-CYBMUJFWSA-N 1 2 314.393 2.856 50 30 DFEALO C=CC(=O)N[C@@H](c1[nH+]ccn1C)c1cc(OC)cc(OC)c1 ZINC000328594346 257264948 /nfs/dbraw/zinc/26/49/48/257264948.db2.gz DXIWKVOKKBYAAN-OAHLLOKOSA-N 1 2 301.346 2.669 50 30 DFEALO Clc1ccccc1C[NH+]1CCN(N=Cc2ccccn2)CC1 ZINC000239175785 542911479 /nfs/dbraw/zinc/91/14/79/542911479.db2.gz QQFRYNCSSQTHOT-UHFFFAOYSA-N 1 2 314.820 2.887 50 30 DFEALO Cc1nnc(NCc2cccc(Cn3cc[nH+]c3)c2)c(C#N)c1C ZINC000029585230 425827191 /nfs/dbraw/zinc/82/71/91/425827191.db2.gz ARCVMAATJUXADV-UHFFFAOYSA-N 1 2 318.384 2.822 50 30 DFEALO N#Cc1ccc(Nc2cnn(Cc3cn4ccccc4[nH+]3)c2)nc1 ZINC000069419659 425939360 /nfs/dbraw/zinc/93/93/60/425939360.db2.gz XBOSBJDKAHYORT-UHFFFAOYSA-N 1 2 315.340 2.589 50 30 DFEALO N#Cc1ccc(N2CCCN(c3[nH]c4ccccc4[nH+]3)CC2)nc1 ZINC000069655516 425952218 /nfs/dbraw/zinc/95/22/18/425952218.db2.gz OTKDTQIJJNCUIJ-UHFFFAOYSA-N 1 2 318.384 2.546 50 30 DFEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1C[C@@H](C)S[C@@H](C)C1 ZINC000110670799 426034871 /nfs/dbraw/zinc/03/48/71/426034871.db2.gz DOEUMPVGHDAKIG-TYNCELHUSA-N 1 2 304.415 2.598 50 30 DFEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1C[C@@H](C)S[C@@H](C)C1 ZINC000110670799 426034874 /nfs/dbraw/zinc/03/48/74/426034874.db2.gz DOEUMPVGHDAKIG-TYNCELHUSA-N 1 2 304.415 2.598 50 30 DFEALO Cc1nc([C@H]2CCC[N@@H+]2CCCOc2ccc(C#N)cc2)no1 ZINC000075573033 426077282 /nfs/dbraw/zinc/07/72/82/426077282.db2.gz BDGSKAIMJIHGPZ-MRXNPFEDSA-N 1 2 312.373 2.856 50 30 DFEALO Cc1nc([C@H]2CCC[N@H+]2CCCOc2ccc(C#N)cc2)no1 ZINC000075573033 426077286 /nfs/dbraw/zinc/07/72/86/426077286.db2.gz BDGSKAIMJIHGPZ-MRXNPFEDSA-N 1 2 312.373 2.856 50 30 DFEALO C=CC1CCN(C(=O)NCc2[nH+]cc(C)c(OC)c2C)CC1 ZINC000089702207 426303294 /nfs/dbraw/zinc/30/32/94/426303294.db2.gz YGLVIPVGOXRUNU-UHFFFAOYSA-N 1 2 303.406 2.815 50 30 DFEALO C[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1c(F)cccc1Cl ZINC000095985944 426383835 /nfs/dbraw/zinc/38/38/35/426383835.db2.gz TXXPQTCFHHIQQT-MGPLVRAMSA-N 1 2 323.799 2.938 50 30 DFEALO N#Cc1ccc(N2CC[NH+](Cc3ccc(Cl)s3)CC2)nc1 ZINC000097527165 426469280 /nfs/dbraw/zinc/46/92/80/426469280.db2.gz BEWVYZZEYCWWMJ-UHFFFAOYSA-N 1 2 318.833 2.990 50 30 DFEALO O=C1c2ccccc2C(=O)C(NCC[NH+]2CCCCC2)=C1Cl ZINC000100548208 426482982 /nfs/dbraw/zinc/48/29/82/426482982.db2.gz AEEMKLGKYAOKOA-UHFFFAOYSA-N 1 2 318.804 2.592 50 30 DFEALO N#C[C@@H](NC(=O)C1CC[NH+](CC(F)F)CC1)C1CCCCC1 ZINC000253418627 427203737 /nfs/dbraw/zinc/20/37/37/427203737.db2.gz VWPNTPJZVCFSMU-CQSZACIVSA-N 1 2 313.392 2.552 50 30 DFEALO C(=[NH+]Nc1nc2ccccc2[nH]1)c1ccc(N2CCOCC2)cc1 ZINC000031830534 518380483 /nfs/dbraw/zinc/38/04/83/518380483.db2.gz MSFTUFAPLCOSMM-UYRXBGFRSA-N 1 2 321.384 2.846 50 30 DFEALO C(=[NH+][N-]c1[nH]c2ccccc2[nH+]1)c1ccc(N2CCOCC2)cc1 ZINC000031830534 518380493 /nfs/dbraw/zinc/38/04/93/518380493.db2.gz MSFTUFAPLCOSMM-UYRXBGFRSA-N 1 2 321.384 2.846 50 30 DFEALO C=CC[NH+]1CCN(C(=O)COc2cc(C)ccc2C(C)C)CC1 ZINC000013320351 518861552 /nfs/dbraw/zinc/86/15/52/518861552.db2.gz TZRSNVVSARDPJU-UHFFFAOYSA-N 1 2 316.445 2.827 50 30 DFEALO C=CCNc1ccccc1C(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000065417773 518961686 /nfs/dbraw/zinc/96/16/86/518961686.db2.gz STAPDEPPTUQESB-UHFFFAOYSA-N 1 2 310.401 2.691 50 30 DFEALO Cc1cccc(C(=O)N2CCC[N@H+](C[C@H](C#N)CCC#N)CC2)c1 ZINC000040497411 524173723 /nfs/dbraw/zinc/17/37/23/524173723.db2.gz LGEZSLWLBMMTBT-KRWDZBQOSA-N 1 2 324.428 2.586 50 30 DFEALO Cc1cccc(C(=O)N2CCC[N@@H+](C[C@H](C#N)CCC#N)CC2)c1 ZINC000040497411 524173732 /nfs/dbraw/zinc/17/37/32/524173732.db2.gz LGEZSLWLBMMTBT-KRWDZBQOSA-N 1 2 324.428 2.586 50 30 DFEALO Cc1ccc(S[C@H](C)C(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004833127 525668579 /nfs/dbraw/zinc/66/85/79/525668579.db2.gz LJUIXNCKDBZDSY-GFCCVEGCSA-N 1 2 315.398 2.734 50 30 DFEALO Cc1ccc(S[C@H](C)C(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000004832156 525668832 /nfs/dbraw/zinc/66/88/32/525668832.db2.gz LWLFNXMAXGJWKI-GFCCVEGCSA-N 1 2 315.398 2.734 50 30 DFEALO N#CCCn1ncc2c1nc[nH+]c2N1CC[C@H]2CCCC[C@H]2C1 ZINC000253369423 398421895 /nfs/dbraw/zinc/42/18/95/398421895.db2.gz CHSMGJCIERRNLS-KGLIPLIRSA-N 1 2 310.405 2.756 50 30 DFEALO C=C(C)C[NH+]1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000072288524 191107084 /nfs/dbraw/zinc/10/70/84/191107084.db2.gz LDKFDLCLQPECBT-UHFFFAOYSA-N 1 2 322.474 2.692 50 30 DFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1 ZINC000017843186 182086818 /nfs/dbraw/zinc/08/68/18/182086818.db2.gz AXOJUWRBWOTOLE-GOSISDBHSA-N 1 2 309.413 2.559 50 30 DFEALO C=CCNc1nc2c(cnn2C)c(NCCc2cccs2)[nH+]1 ZINC000021637451 182281180 /nfs/dbraw/zinc/28/11/80/182281180.db2.gz FYEHDQYIBDCPJH-UHFFFAOYSA-N 1 2 314.418 2.677 50 30 DFEALO N#Cc1cccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000023735295 182367473 /nfs/dbraw/zinc/36/74/73/182367473.db2.gz KCTPLACHGFFILJ-UHFFFAOYSA-N 1 2 311.410 2.578 50 30 DFEALO N#Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1 ZINC000023673222 182366168 /nfs/dbraw/zinc/36/61/68/182366168.db2.gz QUWPBVGNRBIWAM-UHFFFAOYSA-N 1 2 305.381 2.516 50 30 DFEALO Cc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(OCC#N)cc1 ZINC000040536404 183095554 /nfs/dbraw/zinc/09/55/54/183095554.db2.gz UMOCBYLONGRCFQ-UHFFFAOYSA-N 1 2 320.352 2.886 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000284772924 218172403 /nfs/dbraw/zinc/17/24/03/218172403.db2.gz XNJMHKAGNORYRZ-BPQIPLTHSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@H+]1Cc1ccc(C#N)cc1F ZINC000284772924 218172406 /nfs/dbraw/zinc/17/24/06/218172406.db2.gz XNJMHKAGNORYRZ-BPQIPLTHSA-N 1 2 318.392 2.713 50 30 DFEALO C=CCc1ccc(CN=Nc2ccc(-n3cc[nH+]c3)nn2)cc1 ZINC000004135524 256516735 /nfs/dbraw/zinc/51/67/35/256516735.db2.gz VUCYARNLHCNWDM-XDHOZWIPSA-N 1 2 304.357 2.837 50 30 DFEALO O=C1C=C(NCCc2[nH]c3ccccc3[nH+]2)C(=O)c2ccccc21 ZINC000100349624 256562715 /nfs/dbraw/zinc/56/27/15/256562715.db2.gz NONCMHLIUKZDJA-UHFFFAOYSA-N 1 2 317.348 2.658 50 30 DFEALO CC(C)n1c[nH+]cc1CN1CCC[C@@]2(CCCCO2)[C@H]1C#N ZINC000521396123 257241000 /nfs/dbraw/zinc/24/10/00/257241000.db2.gz UXHIMWPQXHTPLI-SJORKVTESA-N 1 2 302.422 2.891 50 30 DFEALO Cc1c[nH+]ccc1NC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1 ZINC000328626379 257263351 /nfs/dbraw/zinc/26/33/51/257263351.db2.gz LQPNCSHAHBRSBY-NVXWUHKLSA-N 1 2 311.385 2.916 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3nc(C)c(C)o3)C2)n1 ZINC000328620941 257264205 /nfs/dbraw/zinc/26/42/05/257264205.db2.gz HLJRBQYOFZKBDR-ZDUSSCGKSA-N 1 2 303.366 2.543 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CC[N@@H+](Cc3nc(C)c(C)o3)C2)n1 ZINC000328620941 257264207 /nfs/dbraw/zinc/26/42/07/257264207.db2.gz HLJRBQYOFZKBDR-ZDUSSCGKSA-N 1 2 303.366 2.543 50 30 DFEALO COc1ccccc1N1CC[N@H+](Cc2cc(C#N)ccn2)[C@H](C)C1 ZINC000299763030 543044117 /nfs/dbraw/zinc/04/41/17/543044117.db2.gz OHCNBGXIOCYDGR-OAHLLOKOSA-N 1 2 322.412 2.673 50 30 DFEALO COc1ccccc1N1CC[N@@H+](Cc2cc(C#N)ccn2)[C@H](C)C1 ZINC000299763030 543044119 /nfs/dbraw/zinc/04/41/19/543044119.db2.gz OHCNBGXIOCYDGR-OAHLLOKOSA-N 1 2 322.412 2.673 50 30 DFEALO N#Cc1cccc(C(=O)N2CCC[C@H](Oc3cc[nH+]cc3)C2)c1 ZINC000575606381 543452256 /nfs/dbraw/zinc/45/22/56/543452256.db2.gz VPNQTPDDHNPXDR-KRWDZBQOSA-N 1 2 307.353 2.637 50 30 DFEALO C[N@H+](Cc1ccc(C#N)cc1)CN1C(=O)C[C@H]1c1ccccc1 ZINC000054462090 425890572 /nfs/dbraw/zinc/89/05/72/425890572.db2.gz NKAKEKGJKAHUER-SFHVURJKSA-N 1 2 305.381 2.921 50 30 DFEALO C[N@@H+](Cc1ccc(C#N)cc1)CN1C(=O)C[C@H]1c1ccccc1 ZINC000054462090 425890571 /nfs/dbraw/zinc/89/05/71/425890571.db2.gz NKAKEKGJKAHUER-SFHVURJKSA-N 1 2 305.381 2.921 50 30 DFEALO N#CC1(C(=O)NCc2ccccc2-n2cc[nH+]c2)CCCCC1 ZINC000057433782 425896598 /nfs/dbraw/zinc/89/65/98/425896598.db2.gz RJICNFAPNKVWGL-UHFFFAOYSA-N 1 2 308.385 2.963 50 30 DFEALO C=CC[NH+]1CCN(C(=O)c2c(C)onc2-c2ccccc2)CC1 ZINC000013323087 425751040 /nfs/dbraw/zinc/75/10/40/425751040.db2.gz URQYKTWJNVJONY-UHFFFAOYSA-N 1 2 311.385 2.594 50 30 DFEALO Cc1cc(N2CCO[C@H](c3cccc(O)c3)C2)c(C#N)c(C)[nH+]1 ZINC000089601911 426298577 /nfs/dbraw/zinc/29/85/77/426298577.db2.gz NEWJAVFXUCXFIV-SFHVURJKSA-N 1 2 309.369 2.854 50 30 DFEALO CN(Cc1[nH+]ccn1C)Cc1ccc(C#N)cc1Br ZINC000097233202 426460371 /nfs/dbraw/zinc/46/03/71/426460371.db2.gz HOUSYQIHYSKHTP-UHFFFAOYSA-N 1 2 319.206 2.686 50 30 DFEALO COc1ccc(-c2ncc(C[N@@H+]3CCC[C@H](C#N)C3)cn2)cc1 ZINC000097776045 426474459 /nfs/dbraw/zinc/47/44/59/426474459.db2.gz WBXSUAMPXUFKFP-CQSZACIVSA-N 1 2 308.385 2.888 50 30 DFEALO COc1ccc(-c2ncc(C[N@H+]3CCC[C@H](C#N)C3)cn2)cc1 ZINC000097776045 426474461 /nfs/dbraw/zinc/47/44/61/426474461.db2.gz WBXSUAMPXUFKFP-CQSZACIVSA-N 1 2 308.385 2.888 50 30 DFEALO COc1ccc([C@H]2CC(=O)C=C(NCCc3c[nH]c[nH+]3)C2)cc1 ZINC000100238475 426481644 /nfs/dbraw/zinc/48/16/44/426481644.db2.gz ROLRBKSKEUZVJS-CQSZACIVSA-N 1 2 311.385 2.581 50 30 DFEALO COc1ccc([C@H]2CC(=O)C=C(NCCc3c[nH+]c[nH]3)C2)cc1 ZINC000100238475 426481646 /nfs/dbraw/zinc/48/16/46/426481646.db2.gz ROLRBKSKEUZVJS-CQSZACIVSA-N 1 2 311.385 2.581 50 30 DFEALO Cn1c2c([nH+]c1[C@@H]1CCCN1c1ccc(C#N)cn1)CCCC2 ZINC000275391958 426866329 /nfs/dbraw/zinc/86/63/29/426866329.db2.gz APZBPVNRQMVTJZ-INIZCTEOSA-N 1 2 307.401 2.907 50 30 DFEALO CC(=[NH+]Nc1nnc(-c2ccccc2)n1C)c1ccc(N)cc1 ZINC000254309548 427220590 /nfs/dbraw/zinc/22/05/90/427220590.db2.gz OVJMOFGBGDRXDZ-UHFFFAOYSA-N 1 2 306.373 2.900 50 30 DFEALO Cc1nnc([C@H]2CCCC[N@@H+]2CCOc2ccccc2C#N)[nH]1 ZINC000408473378 428669214 /nfs/dbraw/zinc/66/92/14/428669214.db2.gz ZICIKPNNLIUMJB-OAHLLOKOSA-N 1 2 311.389 2.591 50 30 DFEALO Cc1nnc([C@H]2CCCC[N@H+]2CCOc2ccccc2C#N)[nH]1 ZINC000408473378 428669218 /nfs/dbraw/zinc/66/92/18/428669218.db2.gz ZICIKPNNLIUMJB-OAHLLOKOSA-N 1 2 311.389 2.591 50 30 DFEALO CC1(C)CN(CC(F)(F)F)CC[N@@H+]1Cc1ccc(C#N)o1 ZINC000097139481 276131401 /nfs/dbraw/zinc/13/14/01/276131401.db2.gz DVONQLQESXBTKU-UHFFFAOYSA-N 1 2 301.312 2.610 50 30 DFEALO CC1(C)CN(CC(F)(F)F)CC[N@H+]1Cc1ccc(C#N)o1 ZINC000097139481 276131402 /nfs/dbraw/zinc/13/14/02/276131402.db2.gz DVONQLQESXBTKU-UHFFFAOYSA-N 1 2 301.312 2.610 50 30 DFEALO Cc1cc(N2CCC[C@@H](Oc3ncccc3F)C2)c(C#N)c[nH+]1 ZINC000565476314 302226468 /nfs/dbraw/zinc/22/64/68/302226468.db2.gz OVBLYWGJZCZWMT-CQSZACIVSA-N 1 2 312.348 2.844 50 30 DFEALO C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2c[nH+]c(CCCC)[nH]2)C1 ZINC000091694015 519109461 /nfs/dbraw/zinc/10/94/61/519109461.db2.gz PYAKIJAKCVGJDX-QGZVFWFLSA-N 1 2 305.422 2.995 50 30 DFEALO C=CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH+]c(CCCC)[nH]2)C1 ZINC000091694015 519109470 /nfs/dbraw/zinc/10/94/70/519109470.db2.gz PYAKIJAKCVGJDX-QGZVFWFLSA-N 1 2 305.422 2.995 50 30 DFEALO Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[N@H+](C)CCC#N ZINC000032682356 524201135 /nfs/dbraw/zinc/20/11/35/524201135.db2.gz XREYDJOHUHWOGA-INIZCTEOSA-N 1 2 304.434 2.878 50 30 DFEALO Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[N@@H+](C)CCC#N ZINC000032682356 524201141 /nfs/dbraw/zinc/20/11/41/524201141.db2.gz XREYDJOHUHWOGA-INIZCTEOSA-N 1 2 304.434 2.878 50 30 DFEALO CC[N@H+](Cc1ccoc1)[C@@H]1CCN(c2sccc2C#N)C1=O ZINC000095430648 185362945 /nfs/dbraw/zinc/36/29/45/185362945.db2.gz DISJIMHOEFDSDS-CQSZACIVSA-N 1 2 315.398 2.840 50 30 DFEALO CC[N@@H+](Cc1ccoc1)[C@@H]1CCN(c2sccc2C#N)C1=O ZINC000095430648 185362946 /nfs/dbraw/zinc/36/29/46/185362946.db2.gz DISJIMHOEFDSDS-CQSZACIVSA-N 1 2 315.398 2.840 50 30 DFEALO CCc1[nH]c(C)c(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)[nH+]1 ZINC000071735853 191018375 /nfs/dbraw/zinc/01/83/75/191018375.db2.gz WMIAUMXMCWMNPN-UHFFFAOYSA-N 1 2 321.388 2.505 50 30 DFEALO C=CC[NH+]1CCN(c2oc(-c3ccc(OC)cc3)nc2C#N)CC1 ZINC000072238629 191081345 /nfs/dbraw/zinc/08/13/45/191081345.db2.gz ZEOSMYRUEVMYII-UHFFFAOYSA-N 1 2 324.384 2.530 50 30 DFEALO C[N@@H+]1CCc2c(sc(/N=C/c3cccs3)c2C(N)=O)C1 ZINC000004337461 181099309 /nfs/dbraw/zinc/09/93/09/181099309.db2.gz GBBISPGLYCOVSQ-FRKPEAEDSA-N 1 2 305.428 2.647 50 30 DFEALO C[N@H+]1CCc2c(sc(/N=C/c3cccs3)c2C(N)=O)C1 ZINC000004337461 181099311 /nfs/dbraw/zinc/09/93/11/181099311.db2.gz GBBISPGLYCOVSQ-FRKPEAEDSA-N 1 2 305.428 2.647 50 30 DFEALO CCOc1cccc(C[N@@H+]2CCc3c(C#N)c(N)sc3C2)n1 ZINC000170594154 399006783 /nfs/dbraw/zinc/00/67/83/399006783.db2.gz OLMUUTXBAMFLHC-UHFFFAOYSA-N 1 2 314.414 2.554 50 30 DFEALO CCOc1cccc(C[N@H+]2CCc3c(C#N)c(N)sc3C2)n1 ZINC000170594154 399006788 /nfs/dbraw/zinc/00/67/88/399006788.db2.gz OLMUUTXBAMFLHC-UHFFFAOYSA-N 1 2 314.414 2.554 50 30 DFEALO C=CCn1c2ccccc2n(C[C@H](O)COc2ccccc2)c1=[NH2+] ZINC000019732846 182139311 /nfs/dbraw/zinc/13/93/11/182139311.db2.gz MYTKFYQGGVKTQT-HNNXBMFYSA-N 1 2 323.396 2.548 50 30 DFEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccncc3)CC2)cc1 ZINC000019826052 182154212 /nfs/dbraw/zinc/15/42/12/182154212.db2.gz KPQQUJRHKZMXNG-DEDYPNTBSA-N 1 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JUNRTUYJKFEPCP-CQSZACIVSA-N 1 2 308.328 2.714 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000284772933 218172269 /nfs/dbraw/zinc/17/22/69/218172269.db2.gz XNJMHKAGNORYRZ-RYQLBKOJSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@H+]1Cc1ccc(C#N)cc1F ZINC000284772933 218172271 /nfs/dbraw/zinc/17/22/71/218172271.db2.gz XNJMHKAGNORYRZ-RYQLBKOJSA-N 1 2 318.392 2.713 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3csc(C)n3)C2)n1 ZINC000328624371 257264376 /nfs/dbraw/zinc/26/43/76/257264376.db2.gz JUTAXCQLUKKKAQ-ZDUSSCGKSA-N 1 2 305.407 2.703 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CC[N@@H+](Cc3csc(C)n3)C2)n1 ZINC000328624371 257264377 /nfs/dbraw/zinc/26/43/77/257264377.db2.gz JUTAXCQLUKKKAQ-ZDUSSCGKSA-N 1 2 305.407 2.703 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CCN(c3cc[nH+]c(C4CC4)n3)C2)n1 ZINC000328609544 257264873 /nfs/dbraw/zinc/26/48/73/257264873.db2.gz DVICHIBDHUXLEJ-CYBMUJFWSA-N 1 2 312.377 2.610 50 30 DFEALO C=CCOc1cccc(NC(=O)NCCCn2cc[nH+]c2)c1 ZINC000055088742 425892094 /nfs/dbraw/zinc/89/20/94/425892094.db2.gz LTOSUTHTYKNBSH-UHFFFAOYSA-N 1 2 300.362 2.660 50 30 DFEALO N#Cc1cccc(C#N)c1N1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000302445430 230247858 /nfs/dbraw/zinc/24/78/58/230247858.db2.gz NXZSXHGBJDIQPH-AWEZNQCLSA-N 1 2 303.369 2.763 50 30 DFEALO CN(C(=O)C[N@@H+]1CCc2sccc2C1)C1(C#N)CCCCC1 ZINC000057442516 425896522 /nfs/dbraw/zinc/89/65/22/425896522.db2.gz CNSVCFILEDHSBS-UHFFFAOYSA-N 1 2 317.458 2.791 50 30 DFEALO CN(C(=O)C[N@H+]1CCc2sccc2C1)C1(C#N)CCCCC1 ZINC000057442516 425896523 /nfs/dbraw/zinc/89/65/23/425896523.db2.gz CNSVCFILEDHSBS-UHFFFAOYSA-N 1 2 317.458 2.791 50 30 DFEALO COc1c(C)c[nH+]c(CN(C)C(=O)c2ccc(C#N)cc2)c1C ZINC000058958706 425898335 /nfs/dbraw/zinc/89/83/35/425898335.db2.gz JOVZBQFRIKDXHS-UHFFFAOYSA-N 1 2 309.369 2.851 50 30 DFEALO Fc1ccccc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000008830294 425677572 /nfs/dbraw/zinc/67/75/72/425677572.db2.gz RUOUKDXKANVSGF-UHFFFAOYSA-N 1 2 316.405 2.960 50 30 DFEALO COc1ccccc1N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000004117261 425616172 /nfs/dbraw/zinc/61/61/72/425616172.db2.gz LFNTVPDUIGVNTR-XMHGGMMESA-N 1 2 311.385 2.978 50 30 DFEALO N#Cc1cccc(C[N@@H+]2CCC[C@H]2c2nnc3ccccn32)c1 ZINC000044874291 425858179 /nfs/dbraw/zinc/85/81/79/425858179.db2.gz RCDDXNJQNXBZJE-INIZCTEOSA-N 1 2 303.369 2.938 50 30 DFEALO N#Cc1cccc(C[N@H+]2CCC[C@H]2c2nnc3ccccn32)c1 ZINC000044874291 425858180 /nfs/dbraw/zinc/85/81/80/425858180.db2.gz RCDDXNJQNXBZJE-INIZCTEOSA-N 1 2 303.369 2.938 50 30 DFEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCc2sccc2[C@H]1C ZINC000050276674 425881654 /nfs/dbraw/zinc/88/16/54/425881654.db2.gz NJYQJORPMDOVNW-WBMJQRKESA-N 1 2 305.447 2.722 50 30 DFEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCc2sccc2[C@H]1C ZINC000050276674 425881655 /nfs/dbraw/zinc/88/16/55/425881655.db2.gz NJYQJORPMDOVNW-WBMJQRKESA-N 1 2 305.447 2.722 50 30 DFEALO Cc1ccc(C(N)=[NH+]O[C@H](C)C(=O)N(C)C2CCCCC2)cc1 ZINC000050515033 425881982 /nfs/dbraw/zinc/88/19/82/425881982.db2.gz NMEYQPFPVSCNTJ-CQSZACIVSA-N 1 2 317.433 2.812 50 30 DFEALO C[C@@H](CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C1CC1 ZINC000071828303 425993469 /nfs/dbraw/zinc/99/34/69/425993469.db2.gz GNHZNSJKCNDEEO-HNNXBMFYSA-N 1 2 311.429 2.639 50 30 DFEALO C=CC[N@@H+](CC(=O)N(C)c1nccs1)Cc1cccs1 ZINC000071896941 426001229 /nfs/dbraw/zinc/00/12/29/426001229.db2.gz SCVZCEWCCFXTAH-UHFFFAOYSA-N 1 2 307.444 2.856 50 30 DFEALO C=CC[N@H+](CC(=O)N(C)c1nccs1)Cc1cccs1 ZINC000071896941 426001232 /nfs/dbraw/zinc/00/12/32/426001232.db2.gz SCVZCEWCCFXTAH-UHFFFAOYSA-N 1 2 307.444 2.856 50 30 DFEALO C[C@H](c1cccc(C#N)c1)[N@@H+]1CCO[C@@H](COCC2CC2)C1 ZINC000252548570 427187875 /nfs/dbraw/zinc/18/78/75/427187875.db2.gz QDEUYYIOKFPOAP-RDTXWAMCSA-N 1 2 300.402 2.747 50 30 DFEALO C[C@H](c1cccc(C#N)c1)[N@H+]1CCO[C@@H](COCC2CC2)C1 ZINC000252548570 427187882 /nfs/dbraw/zinc/18/78/82/427187882.db2.gz QDEUYYIOKFPOAP-RDTXWAMCSA-N 1 2 300.402 2.747 50 30 DFEALO C=CC[NH+](CC=C)CC(=O)Nc1ccnn1Cc1cccs1 ZINC000051766876 334806644 /nfs/dbraw/zinc/80/66/44/334806644.db2.gz FIAUXGQMJVIKOY-UHFFFAOYSA-N 1 2 316.430 2.605 50 30 DFEALO C=CCN(Cc1nc(-c2ccccc2)no1)Cc1[nH+]ccn1C ZINC000055393033 518799668 /nfs/dbraw/zinc/79/96/68/518799668.db2.gz GDQWQEPTKKVAPL-UHFFFAOYSA-N 1 2 309.373 2.658 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2C)CC1 ZINC000020352631 518862457 /nfs/dbraw/zinc/86/24/57/518862457.db2.gz VZDOFIQZSCCPIR-CQSZACIVSA-N 1 2 322.836 2.746 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2cccc(Cl)c2)CC1 ZINC000020572961 518864087 /nfs/dbraw/zinc/86/40/87/518864087.db2.gz IMOHBNSBEJNVEZ-INIZCTEOSA-N 1 2 322.836 2.828 50 30 DFEALO C=CCc1cccc(OC)c1OCCOCCn1cc[nH+]c1 ZINC000006378528 519142636 /nfs/dbraw/zinc/14/26/36/519142636.db2.gz NVWWGFWYIXBRBJ-UHFFFAOYSA-N 1 2 302.374 2.716 50 30 DFEALO N#CCC[N@H+](C[C@H]1CCOC1)Cn1ccc(-c2ccsc2)n1 ZINC000068619241 526456404 /nfs/dbraw/zinc/45/64/04/526456404.db2.gz MSGWOFGUKQKMGX-CQSZACIVSA-N 1 2 316.430 2.821 50 30 DFEALO N#CCC[N@@H+](C[C@H]1CCOC1)Cn1ccc(-c2ccsc2)n1 ZINC000068619241 526456407 /nfs/dbraw/zinc/45/64/07/526456407.db2.gz MSGWOFGUKQKMGX-CQSZACIVSA-N 1 2 316.430 2.821 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)c1cccnc1 ZINC000018161850 526810980 /nfs/dbraw/zinc/81/09/80/526810980.db2.gz PIFGSBQFZNSNKP-UHFFFAOYSA-N 1 2 310.140 2.866 50 30 DFEALO C=CC[NH+]1CCN(c2oc(-c3ccc(C)cc3)nc2C#N)CC1 ZINC000072238620 191081647 /nfs/dbraw/zinc/08/16/47/191081647.db2.gz OMWBNAGYCMFWID-UHFFFAOYSA-N 1 2 308.385 2.830 50 30 DFEALO Cc1cc(NS(=O)(=O)c2cccc(Cl)c2C#N)cc[nH+]1 ZINC000075611888 191501444 /nfs/dbraw/zinc/50/14/44/191501444.db2.gz AOPSMVMNTFRNCH-UHFFFAOYSA-N 1 2 307.762 2.716 50 30 DFEALO CC(=O)C[C@H]1COCC[N@@H+]1Cc1ccccc1C(C)(C)C#N ZINC000170607242 399009783 /nfs/dbraw/zinc/00/97/83/399009783.db2.gz ONJBWBXTNVLARL-INIZCTEOSA-N 1 2 300.402 2.668 50 30 DFEALO CC(=O)C[C@H]1COCC[N@H+]1Cc1ccccc1C(C)(C)C#N ZINC000170607242 399009789 /nfs/dbraw/zinc/00/97/89/399009789.db2.gz ONJBWBXTNVLARL-INIZCTEOSA-N 1 2 300.402 2.668 50 30 DFEALO C[NH+](C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F ZINC000091625659 193081345 /nfs/dbraw/zinc/08/13/45/193081345.db2.gz XEQHACZRVZEFAS-KRWDZBQOSA-N 1 2 311.360 2.616 50 30 DFEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000014135270 181927755 /nfs/dbraw/zinc/92/77/55/181927755.db2.gz QGZNKFBTFDBHFD-UHFFFAOYSA-N 1 2 311.410 2.578 50 30 DFEALO O[C@@](CC#CC[NH+]1CCOCC1)(c1ccccc1)C1CCCC1 ZINC000019907340 182163159 /nfs/dbraw/zinc/16/31/59/182163159.db2.gz UDRKGXNOWRXDBM-FQEVSTJZSA-N 1 2 313.441 2.790 50 30 DFEALO Cc1cc(NC(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)cc[nH+]1 ZINC000328628197 257263800 /nfs/dbraw/zinc/26/38/00/257263800.db2.gz NMYGDYALUVOONA-NVXWUHKLSA-N 1 2 311.385 2.916 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3nc(C)c(C)o3)C2)n1 ZINC000328620940 257264451 /nfs/dbraw/zinc/26/44/51/257264451.db2.gz HLJRBQYOFZKBDR-CYBMUJFWSA-N 1 2 303.366 2.543 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CC[N@@H+](Cc3nc(C)c(C)o3)C2)n1 ZINC000328620940 257264453 /nfs/dbraw/zinc/26/44/53/257264453.db2.gz HLJRBQYOFZKBDR-CYBMUJFWSA-N 1 2 303.366 2.543 50 30 DFEALO 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ZINC000252617327 427190612 /nfs/dbraw/zinc/19/06/12/427190612.db2.gz KQKRPXZSIRAHTK-UHFFFAOYSA-N 1 2 306.369 2.758 50 30 DFEALO N#Cc1ccc(C2=CCN(c3nc[nH+]c(N)c3Cl)CC2)cc1 ZINC000365238240 429285194 /nfs/dbraw/zinc/28/51/94/429285194.db2.gz GXDSARLCHWPJMM-UHFFFAOYSA-N 1 2 311.776 2.878 50 30 DFEALO N#Cc1ccc(C2=CCN(c3[nH+]cnc(N)c3Cl)CC2)cc1 ZINC000365238240 429285198 /nfs/dbraw/zinc/28/51/98/429285198.db2.gz GXDSARLCHWPJMM-UHFFFAOYSA-N 1 2 311.776 2.878 50 30 DFEALO Cc1[nH]cc(-c2c(C#N)c(N)nc3c2CCc2cc(O)ccc2-3)[nH+]1 ZINC000071775529 279061418 /nfs/dbraw/zinc/06/14/18/279061418.db2.gz KEYSCAQZXSFKTR-UHFFFAOYSA-N 1 2 317.352 2.705 50 30 DFEALO Cc1cc(N2CC[C@H](C(=O)N(C)c3ccccc3)C2)c(C#N)c[nH+]1 ZINC000574805502 318041399 /nfs/dbraw/zinc/04/13/99/318041399.db2.gz GLWQHODLVCNFAM-HNNXBMFYSA-N 1 2 320.396 2.751 50 30 DFEALO CN(CCCc1ccccc1)c1[nH+]cnc2c1cnn2CCC#N ZINC000097199860 332194250 /nfs/dbraw/zinc/19/42/50/332194250.db2.gz AMVILNQTXJLMAA-UHFFFAOYSA-N 1 2 320.400 2.809 50 30 DFEALO C=CCc1cc(C)c(OCCOCC[NH+]2CCOCC2)c(C)c1 ZINC000020653343 519129994 /nfs/dbraw/zinc/12/99/94/519129994.db2.gz IMRIYEQZHFUCLV-UHFFFAOYSA-N 1 2 319.445 2.760 50 30 DFEALO CCCN(CC#N)C(=O)CSCc1cn2cc(C)ccc2[nH+]1 ZINC000069776920 521523692 /nfs/dbraw/zinc/52/36/92/521523692.db2.gz FTVMHLOAGDMUHG-UHFFFAOYSA-N 1 2 316.430 2.638 50 30 DFEALO Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[N@H+](C)CCC#N ZINC000032682354 524201889 /nfs/dbraw/zinc/20/18/89/524201889.db2.gz XREYDJOHUHWOGA-MRXNPFEDSA-N 1 2 304.434 2.878 50 30 DFEALO Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[N@@H+](C)CCC#N ZINC000032682354 524201895 /nfs/dbraw/zinc/20/18/95/524201895.db2.gz XREYDJOHUHWOGA-MRXNPFEDSA-N 1 2 304.434 2.878 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccccc1)c1ccc(-c2csnn2)cc1 ZINC000004389502 526810303 /nfs/dbraw/zinc/81/03/03/526810303.db2.gz RVHHYZAPJVEQGY-UHFFFAOYSA-N 1 2 324.365 2.682 50 30 DFEALO N#CC1(NC(=O)CSc2[nH+]cc3ccccn32)CCCCC1 ZINC000008709379 190632513 /nfs/dbraw/zinc/63/25/13/190632513.db2.gz RQEOXOQKNMFSKD-UHFFFAOYSA-N 1 2 314.414 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/nfs/dbraw/zinc/17/26/62/218172662.db2.gz XNJMHKAGNORYRZ-KBAYOESNSA-N 1 2 318.392 2.713 50 30 DFEALO C[C@H](NC(=O)c1ccnc(-n2cc[nH+]c2)c1)c1ccc(C#N)cc1 ZINC000058091254 184073851 /nfs/dbraw/zinc/07/38/51/184073851.db2.gz HRAFEEQASZDIMH-ZDUSSCGKSA-N 1 2 317.352 2.630 50 30 DFEALO N#Cc1c(C[NH+]2CCC(c3ccn[nH]3)CC2)cn2ccccc12 ZINC000058265965 184096259 /nfs/dbraw/zinc/09/62/59/184096259.db2.gz GCOCOKYYHYGZOP-UHFFFAOYSA-N 1 2 305.385 2.914 50 30 DFEALO COc1ccccc1[C@@H](C)[N@H+](C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000106085081 257261404 /nfs/dbraw/zinc/26/14/04/257261404.db2.gz SGTBDEILZYSIGQ-RDTXWAMCSA-N 1 2 317.433 2.742 50 30 DFEALO COc1ccccc1[C@@H](C)[N@@H+](C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000106085081 257261405 /nfs/dbraw/zinc/26/14/05/257261405.db2.gz SGTBDEILZYSIGQ-RDTXWAMCSA-N 1 2 317.433 2.742 50 30 DFEALO CCN1CCN(C(=O)Nc2cscc2C)C[C@H]1c1[nH]cc[nH+]1 ZINC000328631492 257263153 /nfs/dbraw/zinc/26/31/53/257263153.db2.gz RBCUCGZFLHQSPL-ZDUSSCGKSA-N 1 2 319.434 2.704 50 30 DFEALO Cc1cc(C(=O)N[C@@H]2CCO[C@H](c3c[nH+]cn3C)C2)c(C)o1 ZINC000328629895 257263443 /nfs/dbraw/zinc/26/34/43/257263443.db2.gz PHNXFJPLKYPTPL-DOMZBBRYSA-N 1 2 303.362 2.855 50 30 DFEALO Cn1c[nH+]cc1[C@@H]1C[C@H](NC(=O)c2cc3ccccn3c2)CCO1 ZINC000328627373 257263550 /nfs/dbraw/zinc/26/35/50/257263550.db2.gz MSXLJXRJEMKPCY-PBHICJAKSA-N 1 2 324.384 2.898 50 30 DFEALO COc1ccccc1N1CC[N@H+](Cc2cc(C#N)ccn2)[C@@H](C)C1 ZINC000299763026 543043962 /nfs/dbraw/zinc/04/39/62/543043962.db2.gz OHCNBGXIOCYDGR-HNNXBMFYSA-N 1 2 322.412 2.673 50 30 DFEALO COc1ccccc1N1CC[N@@H+](Cc2cc(C#N)ccn2)[C@@H](C)C1 ZINC000299763026 543043964 /nfs/dbraw/zinc/04/39/64/543043964.db2.gz OHCNBGXIOCYDGR-HNNXBMFYSA-N 1 2 322.412 2.673 50 30 DFEALO C=CCn1cc(C[N@@H+](C)[C@H](COC)c2ccccn2)c(C)n1 ZINC000055243354 425892759 /nfs/dbraw/zinc/89/27/59/425892759.db2.gz BMGFYPBJJOWPMJ-QGZVFWFLSA-N 1 2 300.406 2.592 50 30 DFEALO C=CCn1cc(C[N@H+](C)[C@H](COC)c2ccccn2)c(C)n1 ZINC000055243354 425892760 /nfs/dbraw/zinc/89/27/60/425892760.db2.gz BMGFYPBJJOWPMJ-QGZVFWFLSA-N 1 2 300.406 2.592 50 30 DFEALO C=CCN1CC[N@@H+](Cc2ccccc2C(F)(F)F)CCC1=O ZINC000064053499 425901385 /nfs/dbraw/zinc/90/13/85/425901385.db2.gz FESNPCFPGSFSAW-UHFFFAOYSA-N 1 2 312.335 2.926 50 30 DFEALO C=CCN1CC[N@H+](Cc2ccccc2C(F)(F)F)CCC1=O ZINC000064053499 425901386 /nfs/dbraw/zinc/90/13/86/425901386.db2.gz FESNPCFPGSFSAW-UHFFFAOYSA-N 1 2 312.335 2.926 50 30 DFEALO COc1cccc(-n2cc[nH+]c2-c2ccc(C#CCO)cc2)c1 ZINC000067947070 425914878 /nfs/dbraw/zinc/91/48/78/425914878.db2.gz RASUZVMERJCAKR-UHFFFAOYSA-N 1 2 304.349 2.892 50 30 DFEALO N#Cc1cccnc1N1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000012682871 425735654 /nfs/dbraw/zinc/73/56/54/425735654.db2.gz DGLVETVIPNGCQV-UHFFFAOYSA-N 1 2 318.833 2.990 50 30 DFEALO N#Cc1c(Cl)nsc1N1CC[NH+](Cc2ccco2)CC1 ZINC000044944598 425858890 /nfs/dbraw/zinc/85/88/90/425858890.db2.gz JABGGPQXYFXGEP-UHFFFAOYSA-N 1 2 308.794 2.583 50 30 DFEALO CCN1C[C@@H](C[N@H+](C)C[C@@H](C#N)CCC#N)Oc2ccccc21 ZINC000104801723 425965062 /nfs/dbraw/zinc/96/50/62/425965062.db2.gz URVCPDVXGRMGKT-HZPDHXFCSA-N 1 2 312.417 2.649 50 30 DFEALO CCN1C[C@@H](C[N@@H+](C)C[C@@H](C#N)CCC#N)Oc2ccccc21 ZINC000104801723 425965064 /nfs/dbraw/zinc/96/50/64/425965064.db2.gz URVCPDVXGRMGKT-HZPDHXFCSA-N 1 2 312.417 2.649 50 30 DFEALO C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000109335323 426031316 /nfs/dbraw/zinc/03/13/16/426031316.db2.gz YDZSUMJBAWIGQJ-AWEZNQCLSA-N 1 2 315.417 2.999 50 30 DFEALO C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1Cc1ccc(C#N)cc1 ZINC000109335323 426031319 /nfs/dbraw/zinc/03/13/19/426031319.db2.gz YDZSUMJBAWIGQJ-AWEZNQCLSA-N 1 2 315.417 2.999 50 30 DFEALO C[C@@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1c(F)cccc1Cl ZINC000095985945 426383500 /nfs/dbraw/zinc/38/35/00/426383500.db2.gz TXXPQTCFHHIQQT-QLJPJBMISA-N 1 2 323.799 2.938 50 30 DFEALO CC1(C)CC(=O)C(=CNCCc2[nH]c3ccccc3[nH+]2)C(=O)C1 ZINC000100168064 426481134 /nfs/dbraw/zinc/48/11/34/426481134.db2.gz GYPWQGRRTAKCJK-UHFFFAOYSA-N 1 2 311.385 2.537 50 30 DFEALO C[C@@H]([NH2+]Cc1ncnn1C(C)(C)C)c1ccc(C#N)cc1F ZINC000252482950 427178561 /nfs/dbraw/zinc/17/85/61/427178561.db2.gz DRAUDACCPIUOMO-LLVKDONJSA-N 1 2 301.369 2.895 50 30 DFEALO COc1cc(OC)c(OC)cc1C=NNC1=[NH+]CCCCC1 ZINC000254394008 427220773 /nfs/dbraw/zinc/22/07/73/427220773.db2.gz VBNYMUPSRRQAJS-UHFFFAOYSA-N 1 2 305.378 2.608 50 30 DFEALO C=C(C)CNC(=S)NN=C(C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254884270 427224165 /nfs/dbraw/zinc/22/41/65/427224165.db2.gz PRCIMBVAYNNLIB-UHFFFAOYSA-N 1 2 313.430 2.637 50 30 DFEALO Cn1cc([C@H]2CSCC[N@@H+]2Cc2ccc(F)c(C#N)c2)cn1 ZINC000191206750 427286176 /nfs/dbraw/zinc/28/61/76/427286176.db2.gz AXNCOTCKRYGNRH-MRXNPFEDSA-N 1 2 316.405 2.721 50 30 DFEALO Cn1cc([C@H]2CSCC[N@H+]2Cc2ccc(F)c(C#N)c2)cn1 ZINC000191206750 427286184 /nfs/dbraw/zinc/28/61/84/427286184.db2.gz AXNCOTCKRYGNRH-MRXNPFEDSA-N 1 2 316.405 2.721 50 30 DFEALO N#Cc1ccccc1C[N@@H+]1CC[C@@H]2CN(Cc3cccnc3)[C@@H]2C1 ZINC000257191661 427306051 /nfs/dbraw/zinc/30/60/51/427306051.db2.gz QWSNAPUWGWSIPN-WOJBJXKFSA-N 1 2 318.424 2.660 50 30 DFEALO N#Cc1ccccc1C[N@H+]1CC[C@@H]2CN(Cc3cccnc3)[C@@H]2C1 ZINC000257191661 427306057 /nfs/dbraw/zinc/30/60/57/427306057.db2.gz QWSNAPUWGWSIPN-WOJBJXKFSA-N 1 2 318.424 2.660 50 30 DFEALO C=CC[N@@H+](Cc1cnc(COC)nc1)Cc1cccc(OC)c1 ZINC000055270937 518791168 /nfs/dbraw/zinc/79/11/68/518791168.db2.gz URZVCAFJLJZKSN-UHFFFAOYSA-N 1 2 313.401 2.820 50 30 DFEALO C=CC[N@H+](Cc1cnc(COC)nc1)Cc1cccc(OC)c1 ZINC000055270937 518791175 /nfs/dbraw/zinc/79/11/75/518791175.db2.gz URZVCAFJLJZKSN-UHFFFAOYSA-N 1 2 313.401 2.820 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)CC1 ZINC000020572948 518863671 /nfs/dbraw/zinc/86/36/71/518863671.db2.gz VJPQFKNYPLFFFG-GOSISDBHSA-N 1 2 316.445 2.791 50 30 DFEALO COc1ccccc1NC(=[NH2+])SCc1ccc(C(N)=O)cc1 ZINC000011160029 524329187 /nfs/dbraw/zinc/32/91/87/524329187.db2.gz BCJINEBLBOBMHD-UHFFFAOYSA-N 1 2 315.398 2.674 50 30 DFEALO CCCn1cc(-c2cc(-c3c[nH]c[nH+]3)c(C#N)c(N)n2)c(C)n1 ZINC000071751554 191022352 /nfs/dbraw/zinc/02/23/52/191022352.db2.gz NIONJOCFWCJTRY-UHFFFAOYSA-N 1 2 307.361 2.508 50 30 DFEALO N#Cc1ccc(CC(=O)NCc2cccc(-n3cc[nH+]c3)c2)cc1 ZINC000072285702 191104974 /nfs/dbraw/zinc/10/49/74/191104974.db2.gz LOOSHNONHYUQJR-UHFFFAOYSA-N 1 2 316.364 2.603 50 30 DFEALO C[C@H]1C(c2cccs2)[N+](=O)[C@@](C)(C(=O)c2cccs2)N1O ZINC000005477618 181248155 /nfs/dbraw/zinc/24/81/55/181248155.db2.gz APRFEXFDNANUOU-XPTSAGLGSA-N 1 2 322.411 2.801 50 30 DFEALO Cc1nnc(NCc2ccccc2-n2cc[nH+]c2)c(C#N)c1C ZINC000091506260 193065686 /nfs/dbraw/zinc/06/56/86/193065686.db2.gz VUBVZOOHUQOMAW-UHFFFAOYSA-N 1 2 304.357 2.763 50 30 DFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccccc3)CC2)cc1 ZINC000018175764 182096532 /nfs/dbraw/zinc/09/65/32/182096532.db2.gz BBRXYKZFVXVMBK-UHFFFAOYSA-N 1 2 320.396 2.908 50 30 DFEALO Cc1ccc2c(C)nc(NC3=[NH+]CN(C4CCCC4)CN3)nc2c1 ZINC000019324436 182116089 /nfs/dbraw/zinc/11/60/89/182116089.db2.gz FMTGSHUAYDQLEA-UHFFFAOYSA-N 1 2 324.432 2.587 50 30 DFEALO Clc1ccccc1C[NH+]1CCN(/N=C\c2ccccn2)CC1 ZINC000019771520 182145510 /nfs/dbraw/zinc/14/55/10/182145510.db2.gz QQFRYNCSSQTHOT-MOSHPQCFSA-N 1 2 314.820 2.887 50 30 DFEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc(OC)cc2)C1=N ZINC000020806304 182248095 /nfs/dbraw/zinc/24/80/95/182248095.db2.gz KOCBBOGEPDJKBW-UHFFFAOYSA-N 1 2 321.380 3.000 50 30 DFEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(OC)cc2)C1=N ZINC000020806304 182248097 /nfs/dbraw/zinc/24/80/97/182248097.db2.gz KOCBBOGEPDJKBW-UHFFFAOYSA-N 1 2 321.380 3.000 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@@H+]1Cc1cc(F)ccc1C#N ZINC000284657511 218118336 /nfs/dbraw/zinc/11/83/36/218118336.db2.gz DCRMXSQQUCFYOC-FGTMMUONSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@H+]1Cc1cc(F)ccc1C#N ZINC000284657511 218118337 /nfs/dbraw/zinc/11/83/37/218118337.db2.gz DCRMXSQQUCFYOC-FGTMMUONSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000284733005 218153186 /nfs/dbraw/zinc/15/31/86/218153186.db2.gz IKXUSCBKZWZOKK-BPQIPLTHSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@H+]1Cc1ccc(F)c(C#N)c1 ZINC000284733005 218153188 /nfs/dbraw/zinc/15/31/88/218153188.db2.gz IKXUSCBKZWZOKK-BPQIPLTHSA-N 1 2 318.392 2.713 50 30 DFEALO Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)NC1(c3cccc(C#N)c3)CC1)C2 ZINC000408523684 257254446 /nfs/dbraw/zinc/25/44/46/257254446.db2.gz UQQDFXVXHAKQNX-AWEZNQCLSA-N 1 2 320.396 2.500 50 30 DFEALO Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)NC1(c3cccc(C#N)c3)CC1)CC2 ZINC000408523684 257254447 /nfs/dbraw/zinc/25/44/47/257254447.db2.gz UQQDFXVXHAKQNX-AWEZNQCLSA-N 1 2 320.396 2.500 50 30 DFEALO Cc1cc(C[N@@H+](C)Cc2ccc(C#CC(C)(C)O)s2)on1 ZINC000670433715 544039757 /nfs/dbraw/zinc/03/97/57/544039757.db2.gz OMFJSGXGPAWGDS-UHFFFAOYSA-N 1 2 304.415 2.799 50 30 DFEALO Cc1cc(C[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)on1 ZINC000670433715 544039759 /nfs/dbraw/zinc/03/97/59/544039759.db2.gz OMFJSGXGPAWGDS-UHFFFAOYSA-N 1 2 304.415 2.799 50 30 DFEALO COCc1noc([C@H]2CCCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000067350486 425910017 /nfs/dbraw/zinc/91/00/17/425910017.db2.gz UXMVBJHQSJHASG-OAHLLOKOSA-N 1 2 312.373 2.815 50 30 DFEALO COCc1noc([C@H]2CCCC[N@H+]2Cc2cccc(C#N)c2)n1 ZINC000067350486 425910018 /nfs/dbraw/zinc/91/00/18/425910018.db2.gz UXMVBJHQSJHASG-OAHLLOKOSA-N 1 2 312.373 2.815 50 30 DFEALO Nc1[nH+]c(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000000240640 425548395 /nfs/dbraw/zinc/54/83/95/425548395.db2.gz FVSHRSDOCXNNGT-VCHYOVAHSA-N 1 2 307.313 2.923 50 30 DFEALO C[N@@H+]1[C@@H]2CC[C@H]1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1 ZINC000008654465 425673118 /nfs/dbraw/zinc/67/31/18/425673118.db2.gz JMGRVFAALAEULJ-KZQVZDKTSA-N 1 2 317.392 2.989 50 30 DFEALO C[N@H+]1[C@@H]2CC[C@H]1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1 ZINC000008654465 425673119 /nfs/dbraw/zinc/67/31/19/425673119.db2.gz JMGRVFAALAEULJ-KZQVZDKTSA-N 1 2 317.392 2.989 50 30 DFEALO C[C@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)n1cc[nH+]c1 ZINC000047918509 425872177 /nfs/dbraw/zinc/87/21/77/425872177.db2.gz ZSQGPTCLKGGTJS-OAHLLOKOSA-N 1 2 316.364 2.878 50 30 DFEALO COc1cccc(OC)c1OC1CC[NH+]([C@H](C)CC#N)CC1 ZINC000071822706 425992578 /nfs/dbraw/zinc/99/25/78/425992578.db2.gz RARZTHGPGKVNRT-CYBMUJFWSA-N 1 2 304.390 2.849 50 30 DFEALO N#Cc1ccccc1NC(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000069534049 425945912 /nfs/dbraw/zinc/94/59/12/425945912.db2.gz MFVUDRUFRXFPLT-UHFFFAOYSA-N 1 2 321.384 2.875 50 30 DFEALO CCCCCCN(CC[NH+]1CCOCC1)c1ncccc1C#N ZINC000072312218 426015887 /nfs/dbraw/zinc/01/58/87/426015887.db2.gz XOBXEDNNCKAFIT-UHFFFAOYSA-N 1 2 316.449 2.672 50 30 DFEALO CC[C@H](CC#N)NC(=O)Nc1ccc(N2CCCC2)[nH+]c1C ZINC000097163331 426456150 /nfs/dbraw/zinc/45/61/50/426456150.db2.gz ALHDULOHEGHRBQ-CYBMUJFWSA-N 1 2 301.394 2.804 50 30 DFEALO Cc1cccc(O[C@@H](C)c2ccnc3nc(/[NH+]=C/N(C)C)nn32)c1 ZINC000100912172 426483542 /nfs/dbraw/zinc/48/35/42/426483542.db2.gz MPRLVLNLKOWRER-MDBUFAAASA-N 1 2 324.388 2.794 50 30 DFEALO N#Cc1ccc(C(=O)N[C@@H](Cn2cc[nH+]c2)c2ccccc2)cc1 ZINC000223351264 426588227 /nfs/dbraw/zinc/58/82/27/426588227.db2.gz CDGLNGPMIJBQMG-SFHVURJKSA-N 1 2 316.364 2.926 50 30 DFEALO N#Cc1ccc(NCc2cc[nH+]c(N3CCOCC3)c2)c(F)c1 ZINC000299353576 427765503 /nfs/dbraw/zinc/76/55/03/427765503.db2.gz NUWOKTYPRYEFQF-UHFFFAOYSA-N 1 2 312.348 2.541 50 30 DFEALO C[C@H]1CCCC[N@@H+]1CC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000003583763 278331360 /nfs/dbraw/zinc/33/13/60/278331360.db2.gz IAMMBXXZEGDFAN-NSHDSACASA-N 1 2 303.431 2.921 50 30 DFEALO C[C@H]1CCCC[N@H+]1CC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000003583763 278331362 /nfs/dbraw/zinc/33/13/62/278331362.db2.gz IAMMBXXZEGDFAN-NSHDSACASA-N 1 2 303.431 2.921 50 30 DFEALO Cc1cc(Br)cn2c(CN(C)C[C@@H](C)C#N)c[nH+]c12 ZINC000273447836 334046926 /nfs/dbraw/zinc/04/69/26/334046926.db2.gz GZNXMXVOEHGDTK-JTQLQIEISA-N 1 2 321.222 2.997 50 30 DFEALO C=C[C@H]1CCN(C(=O)NCCc2[nH]c3ccc(C)c(C)c3[nH+]2)C1 ZINC000534649851 334316976 /nfs/dbraw/zinc/31/69/76/334316976.db2.gz YUHWOSCLRBDCPT-AWEZNQCLSA-N 1 2 312.417 2.940 50 30 DFEALO C=CC[NH+](CC=C)Cc1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000052868440 334834871 /nfs/dbraw/zinc/83/48/71/334834871.db2.gz GZOFMMGGXUGWTG-UHFFFAOYSA-N 1 2 315.373 2.928 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccc(Cl)cc2)CC1 ZINC000013323103 518863850 /nfs/dbraw/zinc/86/38/50/518863850.db2.gz PLOFWGNPWCSADQ-INIZCTEOSA-N 1 2 322.836 2.828 50 30 DFEALO CCN(c1cc[nH+]cc1)S(=O)(=O)c1cccc(Cl)c1C#N ZINC000095433382 185363730 /nfs/dbraw/zinc/36/37/30/185363730.db2.gz SJSLQPLDPFLGRO-UHFFFAOYSA-N 1 2 321.789 2.822 50 30 DFEALO N#CCc1ccc(NC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1 ZINC000072309822 191118894 /nfs/dbraw/zinc/11/88/94/191118894.db2.gz GPRITQHGCYNSOK-UHFFFAOYSA-N 1 2 309.373 2.887 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)[C@@H]1CSCCS1 ZINC000004324047 181098250 /nfs/dbraw/zinc/09/82/50/181098250.db2.gz DJPRQMIFEXKNBI-JTQLQIEISA-N 1 2 316.835 2.618 50 30 DFEALO Clc1ccc(C[NH+]2CCN(/N=C/c3cccnc3)CC2)cc1 ZINC000019773045 182145603 /nfs/dbraw/zinc/14/56/03/182145603.db2.gz QYXDBTHFPSCNQQ-DEDYPNTBSA-N 1 2 314.820 2.887 50 30 DFEALO N#CC1(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)CCCC1 ZINC000058393100 184111607 /nfs/dbraw/zinc/11/16/07/184111607.db2.gz KJCYUORCTUNAJA-UHFFFAOYSA-N 1 2 313.401 2.541 50 30 DFEALO C=CCN1CC[N@@H+](Cc2cccc(C(F)(F)F)c2)CCC1=O ZINC000064093716 184292435 /nfs/dbraw/zinc/29/24/35/184292435.db2.gz ARXATLHFTDNZTC-UHFFFAOYSA-N 1 2 312.335 2.926 50 30 DFEALO C=CCN1CC[N@H+](Cc2cccc(C(F)(F)F)c2)CCC1=O ZINC000064093716 184292437 /nfs/dbraw/zinc/29/24/37/184292437.db2.gz ARXATLHFTDNZTC-UHFFFAOYSA-N 1 2 312.335 2.926 50 30 DFEALO N#Cc1nc(COc2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000002203777 425591274 /nfs/dbraw/zinc/59/12/74/425591274.db2.gz XSTNPFLIBJIXMV-UHFFFAOYSA-N 1 2 323.356 2.824 50 30 DFEALO COc1ccccc1[C@@H](Nc1ccc(C#N)cn1)c1[nH+]ccn1C ZINC000009318963 425686004 /nfs/dbraw/zinc/68/60/04/425686004.db2.gz OROCMCBFCRAMQN-QGZVFWFLSA-N 1 2 319.368 2.897 50 30 DFEALO N#Cc1c(NC(=O)CCn2cc[nH+]c2)sc2c1CCCC2 ZINC000009415054 425687997 /nfs/dbraw/zinc/68/79/97/425687997.db2.gz ZJYZCCLZWBMOSR-UHFFFAOYSA-N 1 2 300.387 2.724 50 30 DFEALO CCOC(=O)N1CC[NH+](Cc2ccc(NC(C)=O)cc2)CC1 ZINC000023281880 425799130 /nfs/dbraw/zinc/79/91/30/425799130.db2.gz PJTUWIRMLOTVCP-UHFFFAOYSA-N 1 2 305.378 2.569 50 30 DFEALO N#Cc1cccc(C[N@@H+]2CCC[C@@H]2c2nnc3ccccn32)c1 ZINC000044874296 425858186 /nfs/dbraw/zinc/85/81/86/425858186.db2.gz RCDDXNJQNXBZJE-MRXNPFEDSA-N 1 2 303.369 2.938 50 30 DFEALO N#Cc1cccc(C[N@H+]2CCC[C@@H]2c2nnc3ccccn32)c1 ZINC000044874296 425858187 /nfs/dbraw/zinc/85/81/87/425858187.db2.gz RCDDXNJQNXBZJE-MRXNPFEDSA-N 1 2 303.369 2.938 50 30 DFEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)Cc1ccco1 ZINC000044874229 425858355 /nfs/dbraw/zinc/85/83/55/425858355.db2.gz BYFMENUWOHGKCA-CQSZACIVSA-N 1 2 303.406 2.785 50 30 DFEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+](C)Cc1ccco1 ZINC000044874229 425858356 /nfs/dbraw/zinc/85/83/56/425858356.db2.gz BYFMENUWOHGKCA-CQSZACIVSA-N 1 2 303.406 2.785 50 30 DFEALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000029067999 425824607 /nfs/dbraw/zinc/82/46/07/425824607.db2.gz MHSUOOACPNCWPA-KRWDZBQOSA-N 1 2 316.364 2.811 50 30 DFEALO COc1ccccc1[C@H](C)[N@H+](C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000047886968 425872151 /nfs/dbraw/zinc/87/21/51/425872151.db2.gz SGTBDEILZYSIGQ-KBXCAEBGSA-N 1 2 317.433 2.742 50 30 DFEALO COc1ccccc1[C@H](C)[N@@H+](C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000047886968 425872152 /nfs/dbraw/zinc/87/21/52/425872152.db2.gz SGTBDEILZYSIGQ-KBXCAEBGSA-N 1 2 317.433 2.742 50 30 DFEALO C[C@@H]1CN(c2ccc(Nc3ccc(C#N)cn3)c[nH+]2)C[C@H](C)O1 ZINC000071811076 425991656 /nfs/dbraw/zinc/99/16/56/425991656.db2.gz IVOBQHRUGRFXDJ-BETUJISGSA-N 1 2 309.373 2.705 50 30 DFEALO C=C(Br)C[N@@H+](C)[C@@H](CO)c1ccc(OC)cc1 ZINC000071904928 426002430 /nfs/dbraw/zinc/00/24/30/426002430.db2.gz JMCNIAQMBQIRNU-ZDUSSCGKSA-N 1 2 300.196 2.569 50 30 DFEALO C=C(Br)C[N@H+](C)[C@@H](CO)c1ccc(OC)cc1 ZINC000071904928 426002432 /nfs/dbraw/zinc/00/24/32/426002432.db2.gz JMCNIAQMBQIRNU-ZDUSSCGKSA-N 1 2 300.196 2.569 50 30 DFEALO N#Cc1cccc(NC(=O)COc2cccc(-n3cc[nH+]c3)c2)c1 ZINC000075147193 426064643 /nfs/dbraw/zinc/06/46/43/426064643.db2.gz XGPSZTSDOQLNGS-UHFFFAOYSA-N 1 2 318.336 2.761 50 30 DFEALO N#CCCn1ncc2c1nc[nH+]c2Nc1ccc2c(c1)CCC2 ZINC000097200062 426458168 /nfs/dbraw/zinc/45/81/68/426458168.db2.gz VBCAZSAGAZLEPU-UHFFFAOYSA-N 1 2 304.357 2.972 50 30 DFEALO Cn1cc([C@@H]2CSCC[N@@H+]2Cc2ccc(F)c(C#N)c2)cn1 ZINC000191206738 427287395 /nfs/dbraw/zinc/28/73/95/427287395.db2.gz AXNCOTCKRYGNRH-INIZCTEOSA-N 1 2 316.405 2.721 50 30 DFEALO Cn1cc([C@@H]2CSCC[N@H+]2Cc2ccc(F)c(C#N)c2)cn1 ZINC000191206738 427287404 /nfs/dbraw/zinc/28/74/04/427287404.db2.gz AXNCOTCKRYGNRH-INIZCTEOSA-N 1 2 316.405 2.721 50 30 DFEALO Cc1cc(N2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)[nH+]1 ZINC000089570231 278716529 /nfs/dbraw/zinc/71/65/29/278716529.db2.gz OOJDNZURKMZMQY-PBHICJAKSA-N 1 2 324.428 2.550 50 30 DFEALO C#CCOc1ccccc1C[NH2+][C@H](C)c1nnc2ccccn21 ZINC000015594263 518335450 /nfs/dbraw/zinc/33/54/50/518335450.db2.gz VVSFHVSBLWPREM-CQSZACIVSA-N 1 2 306.369 2.592 50 30 DFEALO CC12CN3CN(C1)CC(C)(C3)C2/[NH+]=C/c1c[nH]c2ccccc12 ZINC000032102090 520790306 /nfs/dbraw/zinc/79/03/06/520790306.db2.gz ARRCWICSOMOCED-ODCIPOBUSA-N 1 2 308.429 2.570 50 30 DFEALO CN(Cc1ccccc1)c1[nH+]cccc1CNC(=O)C1(C#N)CC1 ZINC000067754881 523354664 /nfs/dbraw/zinc/35/46/64/523354664.db2.gz VPDZORSICRJQKD-UHFFFAOYSA-N 1 2 320.396 2.638 50 30 DFEALO Clc1ccc(C[NH+]2CCN(N=Cc3ccncc3)CC2)cc1 ZINC000002193812 398347026 /nfs/dbraw/zinc/34/70/26/398347026.db2.gz KPQQUJRHKZMXNG-UHFFFAOYSA-N 1 2 314.820 2.887 50 30 DFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3[C@@H]4CCCC[C@@H]43)CC2)cc1 ZINC000253370681 186301347 /nfs/dbraw/zinc/30/13/47/186301347.db2.gz UTLYAVZTCASILB-BWTSREIZSA-N 1 2 323.440 2.639 50 30 DFEALO C[C@@H]1C(c2cccs2)[N+](=O)[C@@](C)(C(=O)c2cccs2)N1O ZINC000005477617 181248096 /nfs/dbraw/zinc/24/80/96/181248096.db2.gz APRFEXFDNANUOU-OTYXRUKQSA-N 1 2 322.411 2.801 50 30 DFEALO NC(=[NH+]OCc1csc(Cc2ccccc2)n1)[C@@H]1CCOC1 ZINC000075106472 398785730 /nfs/dbraw/zinc/78/57/30/398785730.db2.gz JJRKPYNCDZHXDN-CYBMUJFWSA-N 1 2 317.414 2.559 50 30 DFEALO Cn1cccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019419403 182122512 /nfs/dbraw/zinc/12/25/12/182122512.db2.gz WAPTVQITJCEQMB-CPNJWEJPSA-N 1 2 316.836 2.830 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@@H+]1Cc1cc(F)ccc1C#N ZINC000284657521 218119345 /nfs/dbraw/zinc/11/93/45/218119345.db2.gz DCRMXSQQUCFYOC-RCCFBDPRSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@H+]1Cc1cc(F)ccc1C#N ZINC000284657521 218119347 /nfs/dbraw/zinc/11/93/47/218119347.db2.gz DCRMXSQQUCFYOC-RCCFBDPRSA-N 1 2 318.392 2.713 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CC[N@@H+](Cc3nccn3C(C)C)C2)n1 ZINC000328624140 257264278 /nfs/dbraw/zinc/26/42/78/257264278.db2.gz JSNOUGIRWYYLGD-CQSZACIVSA-N 1 2 316.409 2.715 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3nccn3C(C)C)C2)n1 ZINC000328624140 257264280 /nfs/dbraw/zinc/26/42/80/257264280.db2.gz JSNOUGIRWYYLGD-CQSZACIVSA-N 1 2 316.409 2.715 50 30 DFEALO C#CC[N@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000052530570 425885000 /nfs/dbraw/zinc/88/50/00/425885000.db2.gz QDTIMFNIMWVKLI-UHFFFAOYSA-N 1 2 308.381 2.807 50 30 DFEALO C#CC[N@@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000052530570 425885001 /nfs/dbraw/zinc/88/50/01/425885001.db2.gz QDTIMFNIMWVKLI-UHFFFAOYSA-N 1 2 308.381 2.807 50 30 DFEALO CN(C)C=[NH+]c1nnc(SCC(=O)c2ccc(F)cc2)s1 ZINC000004300309 425619814 /nfs/dbraw/zinc/61/98/14/425619814.db2.gz FCKZJJFXBBGATP-OVCLIPMQSA-N 1 2 324.406 2.874 50 30 DFEALO N#Cc1nc2ccccc2n1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000012377440 425723575 /nfs/dbraw/zinc/72/35/75/425723575.db2.gz BQOZGVUGFRSHPA-UHFFFAOYSA-N 1 2 316.364 2.606 50 30 biogenic,in-vitro DFEALO N#Cc1nc2ccccc2n1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000012377440 425723578 /nfs/dbraw/zinc/72/35/78/425723578.db2.gz BQOZGVUGFRSHPA-UHFFFAOYSA-N 1 2 316.364 2.606 50 30 biogenic,in-vitro DFEALO COc1ccccc1[C@H](C)[N@H+](C)CC(=O)N[C@@](C)(C#N)C(C)C ZINC000047886970 425872088 /nfs/dbraw/zinc/87/20/88/425872088.db2.gz SGTBDEILZYSIGQ-KSSFIOAISA-N 1 2 317.433 2.742 50 30 DFEALO COc1ccccc1[C@H](C)[N@@H+](C)CC(=O)N[C@@](C)(C#N)C(C)C ZINC000047886970 425872089 /nfs/dbraw/zinc/87/20/89/425872089.db2.gz SGTBDEILZYSIGQ-KSSFIOAISA-N 1 2 317.433 2.742 50 30 DFEALO N#Cc1ccc(Cl)cc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000069777060 425956912 /nfs/dbraw/zinc/95/69/12/425956912.db2.gz QNWZSSBYOABAII-UHFFFAOYSA-N 1 2 312.804 2.929 50 30 DFEALO C[C@@H]1C[N@H+](Cc2cc(C#N)ccc2F)CCN1c1nccs1 ZINC000095351837 426367144 /nfs/dbraw/zinc/36/71/44/426367144.db2.gz SRRUUXHGZXUWJY-GFCCVEGCSA-N 1 2 316.405 2.865 50 30 DFEALO C[C@@H]1C[N@@H+](Cc2cc(C#N)ccc2F)CCN1c1nccs1 ZINC000095351837 426367147 /nfs/dbraw/zinc/36/71/47/426367147.db2.gz SRRUUXHGZXUWJY-GFCCVEGCSA-N 1 2 316.405 2.865 50 30 DFEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCc2sccc2C1 ZINC000095947107 426376602 /nfs/dbraw/zinc/37/66/02/426376602.db2.gz UXPOTCFYAVSLTB-ZDUSSCGKSA-N 1 2 317.458 2.837 50 30 DFEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCc2sccc2C1 ZINC000095947107 426376605 /nfs/dbraw/zinc/37/66/05/426376605.db2.gz UXPOTCFYAVSLTB-ZDUSSCGKSA-N 1 2 317.458 2.837 50 30 DFEALO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](Cc2ccc(F)cc2C#N)C1 ZINC000096404637 426414821 /nfs/dbraw/zinc/41/48/21/426414821.db2.gz DAFNPPMYYRMFHW-OAHLLOKOSA-N 1 2 319.380 2.796 50 30 DFEALO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(F)cc2C#N)C1 ZINC000096404637 426414825 /nfs/dbraw/zinc/41/48/25/426414825.db2.gz DAFNPPMYYRMFHW-OAHLLOKOSA-N 1 2 319.380 2.796 50 30 DFEALO CN(C)/C=[NH+]/c1c(C#N)nnn1-c1cc(Cl)cc(Cl)c1 ZINC000100403304 426481884 /nfs/dbraw/zinc/48/18/84/426481884.db2.gz IYWWOZCVWQNSTQ-FRKPEAEDSA-N 1 2 309.160 2.667 50 30 DFEALO C[C@@H](c1cccc(C#N)c1)[N@@H+]1CCO[C@H](COCC2CC2)C1 ZINC000225458098 426601702 /nfs/dbraw/zinc/60/17/02/426601702.db2.gz QDEUYYIOKFPOAP-KSSFIOAISA-N 1 2 300.402 2.747 50 30 DFEALO C[C@@H](c1cccc(C#N)c1)[N@H+]1CCO[C@H](COCC2CC2)C1 ZINC000225458098 426601707 /nfs/dbraw/zinc/60/17/07/426601707.db2.gz QDEUYYIOKFPOAP-KSSFIOAISA-N 1 2 300.402 2.747 50 30 DFEALO C[C@H]([NH2+]Cc1ncnn1C(C)(C)C)c1ccc(C#N)cc1F ZINC000252482951 427179626 /nfs/dbraw/zinc/17/96/26/427179626.db2.gz DRAUDACCPIUOMO-NSHDSACASA-N 1 2 301.369 2.895 50 30 DFEALO CN(c1[nH+]cnc2c1cnn2CCC#N)[C@@H]1CCc2ccccc21 ZINC000065519952 523668982 /nfs/dbraw/zinc/66/89/82/523668982.db2.gz INATVAMMVFMAMQ-MRXNPFEDSA-N 1 2 318.384 2.864 50 30 DFEALO C=CC[NH+]1CCN(C(=O)COc2cccc3ccccc32)CC1 ZINC000012343748 398385624 /nfs/dbraw/zinc/38/56/24/398385624.db2.gz YWHYSWHXTWKUHS-UHFFFAOYSA-N 1 2 310.397 2.549 50 30 DFEALO N#Cc1ccc(/C=C/CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000097375348 398668125 /nfs/dbraw/zinc/66/81/25/398668125.db2.gz BVQWKDMAKJZYCH-DUXPYHPUSA-N 1 2 318.424 2.784 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccco1)c1cccc(Br)c1 ZINC000004832594 181158614 /nfs/dbraw/zinc/15/86/14/181158614.db2.gz BYNZYHUTKKIKCX-UHFFFAOYSA-N 1 2 309.119 2.519 50 30 DFEALO Cc1nc(C(=O)Nc2cccc(-c3[nH]cc[nH+]3)c2)ccc1C#N ZINC000076017882 398833630 /nfs/dbraw/zinc/83/36/30/398833630.db2.gz VSUDNPQQYRUNBF-UHFFFAOYSA-N 1 2 303.325 2.904 50 30 DFEALO CC(=O)C[C@@H]1COCC[N@@H+]1Cc1ccccc1C(C)(C)C#N ZINC000170607241 399010009 /nfs/dbraw/zinc/01/00/09/399010009.db2.gz ONJBWBXTNVLARL-MRXNPFEDSA-N 1 2 300.402 2.668 50 30 DFEALO CC(=O)C[C@@H]1COCC[N@H+]1Cc1ccccc1C(C)(C)C#N ZINC000170607241 399010014 /nfs/dbraw/zinc/01/00/14/399010014.db2.gz ONJBWBXTNVLARL-MRXNPFEDSA-N 1 2 300.402 2.668 50 30 DFEALO C=CC[C@]1(CO)CCC[N@H+](Cc2noc(C3CCCC3)n2)C1 ZINC000092076880 193154251 /nfs/dbraw/zinc/15/42/51/193154251.db2.gz CBYCCSWTMMSQGM-KRWDZBQOSA-N 1 2 305.422 2.878 50 30 DFEALO C=CC[C@]1(CO)CCC[N@@H+](Cc2noc(C3CCCC3)n2)C1 ZINC000092076880 193154253 /nfs/dbraw/zinc/15/42/53/193154253.db2.gz CBYCCSWTMMSQGM-KRWDZBQOSA-N 1 2 305.422 2.878 50 30 DFEALO Cc1cc(C)cc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000018161859 182095179 /nfs/dbraw/zinc/09/51/79/182095179.db2.gz JGHJYHZVEREZEL-UHFFFAOYSA-N 1 2 313.313 2.689 50 30 DFEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2cccnc2)CC1 ZINC000019419384 182122209 /nfs/dbraw/zinc/12/22/09/182122209.db2.gz MZASMPSWHWZVJY-DEDYPNTBSA-N 1 2 314.820 2.887 50 30 DFEALO Cc1ccc2cc(C#N)c(SCC[NH+]3CCOCC3)nc2c1 ZINC000019898420 182161799 /nfs/dbraw/zinc/16/17/99/182161799.db2.gz BIQAAOLRVZECRF-UHFFFAOYSA-N 1 2 313.426 2.839 50 30 DFEALO Cc1ccc(C[C@H](C#N)Sc2[nH+]cnc3c2cnn3C)cc1 ZINC000021754678 182288121 /nfs/dbraw/zinc/28/81/21/182288121.db2.gz HAELWKVHQYEFBH-CYBMUJFWSA-N 1 2 309.398 2.899 50 30 DFEALO C=CCNc1nc2c(cnn2C)c(NCc2ccccc2C)[nH+]1 ZINC000021930473 182299013 /nfs/dbraw/zinc/29/90/13/182299013.db2.gz JQVAIIVYGBQOFN-UHFFFAOYSA-N 1 2 308.389 2.882 50 30 DFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000023675056 182366052 /nfs/dbraw/zinc/36/60/52/182366052.db2.gz YPQGTKWPIKVNCS-UHFFFAOYSA-N 1 2 323.371 2.655 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@@H+]1Cc1ccccc1C#N ZINC000284655975 218117560 /nfs/dbraw/zinc/11/75/60/218117560.db2.gz NNNZOSUZYLFAJV-RCCFBDPRSA-N 1 2 300.402 2.574 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@H+]1Cc1ccccc1C#N ZINC000284655975 218117564 /nfs/dbraw/zinc/11/75/64/218117564.db2.gz NNNZOSUZYLFAJV-RCCFBDPRSA-N 1 2 300.402 2.574 50 30 DFEALO C[C@@H]1CC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)[C@H](c2ccco2)C1 ZINC000076184253 257211087 /nfs/dbraw/zinc/21/10/87/257211087.db2.gz PBNNKEIHMZKYJQ-XUWXXGDYSA-N 1 2 315.417 2.861 50 30 DFEALO C[C@@H]1CC[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)[C@H](c2ccco2)C1 ZINC000076184253 257211089 /nfs/dbraw/zinc/21/10/89/257211089.db2.gz PBNNKEIHMZKYJQ-XUWXXGDYSA-N 1 2 315.417 2.861 50 30 DFEALO C[C@@H]1CCC[C@H](C)N1C(=O)CO[NH+]=C(N)c1ccc(Cl)cc1 ZINC000029465206 257269518 /nfs/dbraw/zinc/26/95/18/257269518.db2.gz LMXIILLLUNYAQB-TXEJJXNPSA-N 1 2 323.824 2.766 50 30 DFEALO N#Cc1cc2n(n1)CCC[N@H+](Cc1cc(-c3ccccc3)no1)C2 ZINC000670444600 544041307 /nfs/dbraw/zinc/04/13/07/544041307.db2.gz QKQYZTJRZHMURE-UHFFFAOYSA-N 1 2 319.368 2.816 50 30 DFEALO N#Cc1cc2n(n1)CCC[N@@H+](Cc1cc(-c3ccccc3)no1)C2 ZINC000670444600 544041309 /nfs/dbraw/zinc/04/13/09/544041309.db2.gz QKQYZTJRZHMURE-UHFFFAOYSA-N 1 2 319.368 2.816 50 30 DFEALO Cc1cc(C[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)no1 ZINC000670443370 544041328 /nfs/dbraw/zinc/04/13/28/544041328.db2.gz CEMNFAQBUVDQJO-UHFFFAOYSA-N 1 2 304.415 2.799 50 30 DFEALO Cc1cc(C[N@@H+](C)Cc2ccc(C#CC(C)(C)O)s2)no1 ZINC000670443370 544041331 /nfs/dbraw/zinc/04/13/31/544041331.db2.gz CEMNFAQBUVDQJO-UHFFFAOYSA-N 1 2 304.415 2.799 50 30 DFEALO CC(C)(C)c1oc(C(N)=O)cc1C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000670453929 544042701 /nfs/dbraw/zinc/04/27/01/544042701.db2.gz LPXPEQGUNBVAFM-QGZVFWFLSA-N 1 2 303.406 2.802 50 30 DFEALO CC(C)(C)c1oc(C(N)=O)cc1C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000670453929 544042704 /nfs/dbraw/zinc/04/27/04/544042704.db2.gz LPXPEQGUNBVAFM-QGZVFWFLSA-N 1 2 303.406 2.802 50 30 DFEALO COc1cccc(OC)c1OC1CC[NH+]([C@@H](C)CC#N)CC1 ZINC000071822705 425991824 /nfs/dbraw/zinc/99/18/24/425991824.db2.gz RARZTHGPGKVNRT-ZDUSSCGKSA-N 1 2 304.390 2.849 50 30 DFEALO N#CCC[N@H+](C[C@@H]1CCOC1)Cn1ccc(-c2cccs2)n1 ZINC000071890225 426000316 /nfs/dbraw/zinc/00/03/16/426000316.db2.gz UCEDTJXVWSFOMO-AWEZNQCLSA-N 1 2 316.430 2.821 50 30 DFEALO N#CCC[N@@H+](C[C@@H]1CCOC1)Cn1ccc(-c2cccs2)n1 ZINC000071890225 426000319 /nfs/dbraw/zinc/00/03/19/426000319.db2.gz UCEDTJXVWSFOMO-AWEZNQCLSA-N 1 2 316.430 2.821 50 30 DFEALO Cc1cc(C[NH+]2CCN(c3ccc(C#N)c(Cl)c3)CC2)on1 ZINC000070037660 425966996 /nfs/dbraw/zinc/96/69/96/425966996.db2.gz FBCGQYQZQZVPAH-UHFFFAOYSA-N 1 2 316.792 2.830 50 30 DFEALO Cn1c2c([nH+]c1C1CC1)CN(CCOc1ccccc1C#N)CC2 ZINC000089745593 426305985 /nfs/dbraw/zinc/30/59/85/426305985.db2.gz ZJQAQJVLFLHKIF-UHFFFAOYSA-N 1 2 322.412 2.606 50 30 DFEALO Cn1c2c(nc1C1CC1)C[N@H+](CCOc1ccccc1C#N)CC2 ZINC000089745593 426305988 /nfs/dbraw/zinc/30/59/88/426305988.db2.gz ZJQAQJVLFLHKIF-UHFFFAOYSA-N 1 2 322.412 2.606 50 30 DFEALO Cn1c2c(nc1C1CC1)C[N@@H+](CCOc1ccccc1C#N)CC2 ZINC000089745593 426305992 /nfs/dbraw/zinc/30/59/92/426305992.db2.gz ZJQAQJVLFLHKIF-UHFFFAOYSA-N 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CSc1nc2cc(-c3ccccc3)nn2c(/[NH+]=C/N(C)C)n1 ZINC000004344784 425618621 /nfs/dbraw/zinc/61/86/21/425618621.db2.gz GREFPIULCSEALU-MHWRWJLKSA-N 1 2 312.402 2.735 50 30 DFEALO N#Cc1cnc(SCc2cn3cc(Cl)ccc3[nH+]2)nc1N ZINC000012538523 425729837 /nfs/dbraw/zinc/72/98/37/425729837.db2.gz RRALRDRYUWLJOE-UHFFFAOYSA-N 1 2 316.777 2.524 50 30 DFEALO C[C@H](C#N)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000036821616 425846681 /nfs/dbraw/zinc/84/66/81/425846681.db2.gz MKVPVLWDSHIGGK-CYBMUJFWSA-N 1 2 313.430 2.867 50 30 DFEALO Cc1noc([C@H](C)[N@@H+]2CCCN(c3ccccc3C#N)CC2)n1 ZINC000048374351 425875269 /nfs/dbraw/zinc/87/52/69/425875269.db2.gz OCUAIKQGGBRYFZ-ZDUSSCGKSA-N 1 2 311.389 2.523 50 30 DFEALO Cc1noc([C@H](C)[N@H+]2CCCN(c3ccccc3C#N)CC2)n1 ZINC000048374351 425875270 /nfs/dbraw/zinc/87/52/70/425875270.db2.gz OCUAIKQGGBRYFZ-ZDUSSCGKSA-N 1 2 311.389 2.523 50 30 DFEALO Cn1cc([C@H]2CCC[N@@H+]2Cc2cn3ccccc3c2C#N)cn1 ZINC000069972207 425964826 /nfs/dbraw/zinc/96/48/26/425964826.db2.gz DEZYGGZHDZTIDN-QGZVFWFLSA-N 1 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N#CCN(C(=O)CSc1[nH+]cc2ccccn21)c1ccccc1 ZINC000024457069 526469799 /nfs/dbraw/zinc/46/97/99/526469799.db2.gz VYAIEOHQFKTKIY-UHFFFAOYSA-N 1 2 322.393 2.983 50 30 DFEALO Cc1[nH+]c[nH]c1CSCCn1cc(-c2ccc(C#N)cc2)nn1 ZINC000091678512 193090666 /nfs/dbraw/zinc/09/06/66/193090666.db2.gz XUHGYHBHYNQQDD-UHFFFAOYSA-N 1 2 324.413 2.782 50 30 DFEALO C=C(C)CNC(=O)Nc1ccccc1C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000156583308 197125566 /nfs/dbraw/zinc/12/55/66/197125566.db2.gz UWYUYTIUMGEJIO-HUUCEWRRSA-N 1 2 317.433 2.993 50 30 DFEALO COC(=O)CC[N@H+](Cc1ccc(F)c(F)c1)CC1(C#N)CC1 ZINC000095452703 257272110 /nfs/dbraw/zinc/27/21/10/257272110.db2.gz HGPDYRZIOOWNQE-UHFFFAOYSA-N 1 2 308.328 2.634 50 30 DFEALO COC(=O)CC[N@@H+](Cc1ccc(F)c(F)c1)CC1(C#N)CC1 ZINC000095452703 257272112 /nfs/dbraw/zinc/27/21/12/257272112.db2.gz HGPDYRZIOOWNQE-UHFFFAOYSA-N 1 2 308.328 2.634 50 30 DFEALO CCc1nc(C[N@@H+]2CC[C@@H](n3ccc(NC(C)=O)n3)C2)cs1 ZINC000328618294 257264117 /nfs/dbraw/zinc/26/41/17/257264117.db2.gz 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Cc1cc(N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)[nH+]1 ZINC000089570229 280571334 /nfs/dbraw/zinc/57/13/34/280571334.db2.gz OOJDNZURKMZMQY-RHSMWYFYSA-N 1 2 324.428 2.550 50 30 DFEALO Cc1ccsc1[C@H]1C2=C(CC(C)(C)CC2=O)[NH+]=C2N=CNN21 ZINC000013132186 302313121 /nfs/dbraw/zinc/31/31/21/302313121.db2.gz IGIZMOMXCYQAAX-CYBMUJFWSA-N 1 2 314.414 2.959 50 30 DFEALO Cc1cc(Br)cn2c(CN(C)C[C@H](C)C#N)c[nH+]c12 ZINC000273447838 334047058 /nfs/dbraw/zinc/04/70/58/334047058.db2.gz GZNXMXVOEHGDTK-SNVBAGLBSA-N 1 2 321.222 2.997 50 30 DFEALO Cn1c2c([nH+]c1[C@@H]1CCCN1CC(=O)NC1CC1)CCCC2 ZINC000328633168 341735222 /nfs/dbraw/zinc/73/52/22/341735222.db2.gz LURMWJAQWZJOOC-HNNXBMFYSA-N 1 2 302.422 2.555 50 30 DFEALO CC12CN3CN(C1)CC(C)(C3)C2/[NH+]=C/c1cccc2[nH]ccc21 ZINC000032071114 520791005 /nfs/dbraw/zinc/79/10/05/520791005.db2.gz CMBYSIBFOSQWLE-ODCIPOBUSA-N 1 2 308.429 2.570 50 30 DFEALO CCc1[nH+]c2ccccc2n1CC(=O)[C@H](C#N)c1ccccn1 ZINC000041493291 522500835 /nfs/dbraw/zinc/50/08/35/522500835.db2.gz 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N#CCCC[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000095353011 426366240 /nfs/dbraw/zinc/36/62/40/426366240.db2.gz SMNIHIBJIJEOAT-UHFFFAOYSA-N 1 2 306.797 2.793 50 30 DFEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1C ZINC000225409044 426599972 /nfs/dbraw/zinc/59/99/72/426599972.db2.gz NJYQJORPMDOVNW-BLLLJJGKSA-N 1 2 305.447 2.722 50 30 DFEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCc2sccc2[C@@H]1C ZINC000225409044 426599975 /nfs/dbraw/zinc/59/99/75/426599975.db2.gz NJYQJORPMDOVNW-BLLLJJGKSA-N 1 2 305.447 2.722 50 30 DFEALO C#C[C@@H](NC(=O)NCc1[nH+]ccn1CCc1ccccc1)C(C)C ZINC000225592708 426607933 /nfs/dbraw/zinc/60/79/33/426607933.db2.gz KWYGXIYTZSLTFT-QGZVFWFLSA-N 1 2 324.428 2.583 50 30 DFEALO Cn1c2c([nH+]c1[C@@H]1CCCN1c1ncccc1C#N)CCCC2 ZINC000275790476 426917659 /nfs/dbraw/zinc/91/76/59/426917659.db2.gz ZGBOYAOFDNUMKL-INIZCTEOSA-N 1 2 307.401 2.907 50 30 DFEALO Cn1cc(C[N@@H+]2C[C@@H](F)C[C@H]2CNC(=O)C[C@H]2C=CCC2)cn1 ZINC000328622522 426979822 /nfs/dbraw/zinc/97/98/22/426979822.db2.gz 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527171393 /nfs/dbraw/zinc/17/13/93/527171393.db2.gz JVVIWPQLXZCWEA-MRXNPFEDSA-N 1 2 321.380 2.851 50 30 DFEALO CC[N@H+](Cc1ccoc1)[C@H]1CCN(c2sccc2C#N)C1=O ZINC000095430649 185363270 /nfs/dbraw/zinc/36/32/70/185363270.db2.gz DISJIMHOEFDSDS-AWEZNQCLSA-N 1 2 315.398 2.840 50 30 DFEALO CC[N@@H+](Cc1ccoc1)[C@H]1CCN(c2sccc2C#N)C1=O ZINC000095430649 185363271 /nfs/dbraw/zinc/36/32/71/185363271.db2.gz DISJIMHOEFDSDS-AWEZNQCLSA-N 1 2 315.398 2.840 50 30 DFEALO N#CCCn1ncc2c1nc[nH+]c2N1CC[C@@H]2CCCC[C@H]2C1 ZINC000253369422 398421817 /nfs/dbraw/zinc/42/18/17/398421817.db2.gz CHSMGJCIERRNLS-KBPBESRZSA-N 1 2 310.405 2.756 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004300062 181094203 /nfs/dbraw/zinc/09/42/03/181094203.db2.gz HNCUMRVHBCEURX-UHFFFAOYSA-N 1 2 319.704 2.726 50 30 DFEALO COc1ccccc1-c1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000005997175 181304283 /nfs/dbraw/zinc/30/42/83/181304283.db2.gz AOZRCLXWQUJOQL-UHFFFAOYSA-N 1 2 323.356 2.921 50 30 DFEALO C[NH+](C)[C@@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F ZINC000091625660 193081164 /nfs/dbraw/zinc/08/11/64/193081164.db2.gz XEQHACZRVZEFAS-QGZVFWFLSA-N 1 2 311.360 2.616 50 30 DFEALO Cn1cc[nH+]c1C[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000151524066 196692614 /nfs/dbraw/zinc/69/26/14/196692614.db2.gz IIUIAKINIQSGJY-OAHLLOKOSA-N 1 2 323.400 2.778 50 30 DFEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccncc1 ZINC000018250254 182100844 /nfs/dbraw/zinc/10/08/44/182100844.db2.gz PDMAPXGYLPUQKK-UHFFFAOYSA-N 1 2 310.140 2.866 50 30 DFEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)Cc1ccco1 ZINC000044874224 183446050 /nfs/dbraw/zinc/44/60/50/183446050.db2.gz BYFMENUWOHGKCA-AWEZNQCLSA-N 1 2 303.406 2.785 50 30 DFEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+](C)Cc1ccco1 ZINC000044874224 183446051 /nfs/dbraw/zinc/44/60/51/183446051.db2.gz BYFMENUWOHGKCA-AWEZNQCLSA-N 1 2 303.406 2.785 50 30 DFEALO CN(Cc1[nH+]ccn1CC(F)(F)F)C(=O)c1cccc(C#N)c1 ZINC000057756907 184051101 /nfs/dbraw/zinc/05/11/01/184051101.db2.gz KAQVVZQYOJCTHF-UHFFFAOYSA-N 1 2 322.290 2.589 50 30 DFEALO C=C(C)CNC(=O)Nc1ccccc1C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000156583169 197125550 /nfs/dbraw/zinc/12/55/50/197125550.db2.gz UWYUYTIUMGEJIO-GJZGRUSLSA-N 1 2 317.433 2.993 50 30 DFEALO Cc1cccc(CNC(=O)C[N@@H+]2CCC[C@@]23CCNC3=O)c1 ZINC000328596852 257265224 /nfs/dbraw/zinc/26/52/24/257265224.db2.gz AWDCGOJCLHEUAM-KRWDZBQOSA-N 1 2 301.390 2.646 50 30 DFEALO Cc1cccc(CNC(=O)C[N@H+]2CCC[C@@]23CCNC3=O)c1 ZINC000328596852 257265225 /nfs/dbraw/zinc/26/52/25/257265225.db2.gz AWDCGOJCLHEUAM-KRWDZBQOSA-N 1 2 301.390 2.646 50 30 DFEALO NC(=[NH+]OCC(=O)NC1CCCCCC1)c1ccc(Cl)cc1 ZINC000029465201 257269535 /nfs/dbraw/zinc/26/95/35/257269535.db2.gz XNRBXSWQENDRMC-UHFFFAOYSA-N 1 2 323.824 2.816 50 30 DFEALO C#CC[N@@H+](CC(=O)Nc1cc(C)no1)[C@H]1CCc2ccccc21 ZINC000052845895 425885778 /nfs/dbraw/zinc/88/57/78/425885778.db2.gz RCZCGMODTJKUIV-INIZCTEOSA-N 1 2 309.369 2.544 50 30 DFEALO C#CC[N@H+](CC(=O)Nc1cc(C)no1)[C@H]1CCc2ccccc21 ZINC000052845895 425885779 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N#Cc1cc(F)c(N2CC[NH+](Cc3ccncc3)CC2)c(F)c1 ZINC000058245607 425897539 /nfs/dbraw/zinc/89/75/39/425897539.db2.gz MHIJNDOBLBARKS-UHFFFAOYSA-N 1 2 314.339 2.554 50 30 DFEALO N#Cc1nc(Cc2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000002441784 425593417 /nfs/dbraw/zinc/59/34/17/425593417.db2.gz NTQUUCMJUBYQMC-UHFFFAOYSA-N 1 2 307.357 2.836 50 30 DFEALO Cc1csc(N2CC[NH+](Cc3ccc(C#N)cc3F)CC2)n1 ZINC000047889838 425872322 /nfs/dbraw/zinc/87/23/22/425872322.db2.gz BBTPAAPQAVQPSG-UHFFFAOYSA-N 1 2 316.405 2.785 50 30 DFEALO COc1c(C)c[nH+]c(CNC(=O)/C=C/c2ccc(C#N)cc2)c1C ZINC000050449601 425881896 /nfs/dbraw/zinc/88/18/96/425881896.db2.gz HVUPENXYGMSOTL-CMDGGOBGSA-N 1 2 321.380 2.908 50 30 DFEALO Cc1nc([C@@H]2CCC[N@@H+]2CCCOc2ccc(C#N)cc2)no1 ZINC000075573032 426076624 /nfs/dbraw/zinc/07/66/24/426076624.db2.gz BDGSKAIMJIHGPZ-INIZCTEOSA-N 1 2 312.373 2.856 50 30 DFEALO Cc1nc([C@@H]2CCC[N@H+]2CCCOc2ccc(C#N)cc2)no1 ZINC000075573032 426076627 /nfs/dbraw/zinc/07/66/27/426076627.db2.gz BDGSKAIMJIHGPZ-INIZCTEOSA-N 1 2 312.373 2.856 50 30 DFEALO C[C@H](NC(=O)N(C)CCCn1cc[nH+]c1)c1cccc(C#N)c1 ZINC000089905157 426317598 /nfs/dbraw/zinc/31/75/98/426317598.db2.gz NFCYUBDHEUYKAB-AWEZNQCLSA-N 1 2 311.389 2.547 50 30 DFEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCc2sccc2C1 ZINC000095947108 426375664 /nfs/dbraw/zinc/37/56/64/426375664.db2.gz UXPOTCFYAVSLTB-CYBMUJFWSA-N 1 2 317.458 2.837 50 30 DFEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCc2sccc2C1 ZINC000095947108 426375667 /nfs/dbraw/zinc/37/56/67/426375667.db2.gz UXPOTCFYAVSLTB-CYBMUJFWSA-N 1 2 317.458 2.837 50 30 DFEALO COc1ccc(C[N@H+](C)Cc2ccc(C#N)o2)cc1[N+](=O)[O-] ZINC000095982879 426382677 /nfs/dbraw/zinc/38/26/77/426382677.db2.gz BSYDIEHBLUUDEC-UHFFFAOYSA-N 1 2 301.302 2.700 50 30 DFEALO COc1ccc(C[N@@H+](C)Cc2ccc(C#N)o2)cc1[N+](=O)[O-] ZINC000095982879 426382680 /nfs/dbraw/zinc/38/26/80/426382680.db2.gz BSYDIEHBLUUDEC-UHFFFAOYSA-N 1 2 301.302 2.700 50 30 DFEALO C=C(Cl)C[N@@H+]1CCc2cc(OC)c(OC)c(OC)c2CC1 ZINC000241439879 426716552 /nfs/dbraw/zinc/71/65/52/426716552.db2.gz NNCQALDATBHBFD-UHFFFAOYSA-N 1 2 311.809 2.866 50 30 DFEALO C=C(Cl)C[N@H+]1CCc2cc(OC)c(OC)c(OC)c2CC1 ZINC000241439879 426716553 /nfs/dbraw/zinc/71/65/53/426716553.db2.gz NNCQALDATBHBFD-UHFFFAOYSA-N 1 2 311.809 2.866 50 30 DFEALO C[C@@H]1CC[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)[C@@H](c2ccco2)C1 ZINC000245338889 426732398 /nfs/dbraw/zinc/73/23/98/426732398.db2.gz PBNNKEIHMZKYJQ-DDUZABMNSA-N 1 2 315.417 2.861 50 30 DFEALO C[C@@H]1CC[N@@H+](CC(=O)N[C@](C)(C#N)C2CC2)[C@@H](c2ccco2)C1 ZINC000245338889 426732403 /nfs/dbraw/zinc/73/24/03/426732403.db2.gz PBNNKEIHMZKYJQ-DDUZABMNSA-N 1 2 315.417 2.861 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@@H+]1Cc1ccc(F)cc1C#N ZINC000345825901 427922175 /nfs/dbraw/zinc/92/21/75/427922175.db2.gz BRXKYKNWNLYAOH-KZNAEPCWSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@H+]1Cc1ccc(F)cc1C#N ZINC000345825901 427922183 /nfs/dbraw/zinc/92/21/83/427922183.db2.gz BRXKYKNWNLYAOH-KZNAEPCWSA-N 1 2 318.392 2.713 50 30 DFEALO COC[C@@H]1C[C@H](OC)C[N@@H+]1Cc1ccc(F)c(C#N)c1Cl ZINC000583617617 430412028 /nfs/dbraw/zinc/41/20/28/430412028.db2.gz NQTORGIDWHPYCW-RYUDHWBXSA-N 1 2 312.772 2.586 50 30 DFEALO COC[C@@H]1C[C@H](OC)C[N@H+]1Cc1ccc(F)c(C#N)c1Cl ZINC000583617617 430412032 /nfs/dbraw/zinc/41/20/32/430412032.db2.gz NQTORGIDWHPYCW-RYUDHWBXSA-N 1 2 312.772 2.586 50 30 DFEALO COCCn1ccnc1C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000215047986 333385605 /nfs/dbraw/zinc/38/56/05/333385605.db2.gz GWYAOTVVSNQSJA-UHFFFAOYSA-N 1 2 324.428 2.587 50 30 DFEALO COCCn1cc[nH+]c1CN1CCC(C#N)(c2ccccc2)CC1 ZINC000215047986 333385607 /nfs/dbraw/zinc/38/56/07/333385607.db2.gz GWYAOTVVSNQSJA-UHFFFAOYSA-N 1 2 324.428 2.587 50 30 DFEALO C=CCN(Cc1[nH+]ccn1CCOC)Cc1cccc(OC)c1 ZINC000055401202 518801687 /nfs/dbraw/zinc/80/16/87/518801687.db2.gz DPUSZMQEEADDFK-UHFFFAOYSA-N 1 2 315.417 2.726 50 30 DFEALO CC12CN3CN(C1)CC(C)(C3)C2/[NH+]=C/c1ccc2cc[nH]c2c1 ZINC000032073146 520789186 /nfs/dbraw/zinc/78/91/86/520789186.db2.gz BGXKJUGTTLJKAV-ODCIPOBUSA-N 1 2 308.429 2.570 50 30 DFEALO Cn1c[nH+]cc1[C@H]1C[C@@H](Nc2ncc(C#N)cc2Cl)CCO1 ZINC000328628737 534814881 /nfs/dbraw/zinc/81/48/81/534814881.db2.gz OAHBIVBGHKDWLC-SMDDNHRTSA-N 1 2 317.780 2.672 50 30 DFEALO Cc1nc(CC(N)=[NH+]OCc2cccc([N+](=O)[O-])c2C)cs1 ZINC000058342555 526767567 /nfs/dbraw/zinc/76/75/67/526767567.db2.gz FVEQCKHZRQIRCD-UHFFFAOYSA-N 1 2 320.374 2.700 50 30 DFEALO O=C(/C=C/N1CC[NH+](C/C=C/c2ccccc2)CC1)C(F)(F)F ZINC000025158127 527597354 /nfs/dbraw/zinc/59/73/54/527597354.db2.gz FRKNZAZYQUFDBI-DAAQNPAKSA-N 1 2 324.346 2.963 50 30 DFEALO Cn1cc(C[N@H+](C)Cc2nc(-c3ccccc3)no2)cc1C#N ZINC000072157183 191061106 /nfs/dbraw/zinc/06/11/06/191061106.db2.gz UMGOIQXUXRQCGT-UHFFFAOYSA-N 1 2 307.357 2.579 50 30 DFEALO Cn1cc(C[N@@H+](C)Cc2nc(-c3ccccc3)no2)cc1C#N ZINC000072157183 191061109 /nfs/dbraw/zinc/06/11/09/191061109.db2.gz UMGOIQXUXRQCGT-UHFFFAOYSA-N 1 2 307.357 2.579 50 30 DFEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCC3)sc2C1 ZINC000003291352 181000954 /nfs/dbraw/zinc/00/09/54/181000954.db2.gz MMQWBHXUIJQVMM-LLVKDONJSA-N 1 2 303.431 2.779 50 30 DFEALO Cc1ccc(S[C@@H](C)C(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004833126 181158735 /nfs/dbraw/zinc/15/87/35/181158735.db2.gz LJUIXNCKDBZDSY-LBPRGKRZSA-N 1 2 315.398 2.734 50 30 DFEALO CC(=O)c1c(-c2ccccc2)nc2nonc2c1[NH+]=CN(C)C ZINC000005041559 181195455 /nfs/dbraw/zinc/19/54/55/181195455.db2.gz UJVBGKRFYKVGDZ-RQZCQDPDSA-N 1 2 309.329 2.709 50 30 DFEALO C[C@H](CC#N)N(C)Cc1c[nH+]c2ccc(Br)cn12 ZINC000093090460 193202899 /nfs/dbraw/zinc/20/28/99/193202899.db2.gz HZXBTXIBVMTHSY-SNVBAGLBSA-N 1 2 307.195 2.831 50 30 DFEALO C=CC[NH+]1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 ZINC000012381167 181753759 /nfs/dbraw/zinc/75/37/59/181753759.db2.gz KRBCKLLYKXAUKE-UHFFFAOYSA-N 1 2 322.836 2.828 50 30 DFEALO C[N+](C)(C)c1ccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1 ZINC000018255909 182100752 /nfs/dbraw/zinc/10/07/52/182100752.db2.gz XDMFZIGZQISUSB-YBFXNURJSA-O 1 2 323.376 2.576 50 30 DFEALO C=CCn1c2ccccc2n(C[C@@H](O)COc2ccccc2)c1=[NH2+] ZINC000019732844 182139115 /nfs/dbraw/zinc/13/91/15/182139115.db2.gz MYTKFYQGGVKTQT-OAHLLOKOSA-N 1 2 323.396 2.548 50 30 DFEALO CC(C)(C)OC(=O)N1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000098213394 193792225 /nfs/dbraw/zinc/79/22/25/193792225.db2.gz LHNLUSMHXRJUKL-UHFFFAOYSA-N 1 2 301.390 2.611 50 30 DFEALO Cc1oc(NC(=O)C[N@@H+](C)Cc2cccs2)c(C#N)c1C ZINC000065503943 184356192 /nfs/dbraw/zinc/35/61/92/184356192.db2.gz LYUHUBQMHBBTIL-UHFFFAOYSA-N 1 2 303.387 2.900 50 30 DFEALO Cc1oc(NC(=O)C[N@H+](C)Cc2cccs2)c(C#N)c1C ZINC000065503943 184356194 /nfs/dbraw/zinc/35/61/94/184356194.db2.gz LYUHUBQMHBBTIL-UHFFFAOYSA-N 1 2 303.387 2.900 50 30 DFEALO Clc1ccccc1C[NH+]1CCN(N=Cc2ccncc2)CC1 ZINC000245231862 257259287 /nfs/dbraw/zinc/25/92/87/257259287.db2.gz KXTYPELBHWVWFC-UHFFFAOYSA-N 1 2 314.820 2.887 50 30 DFEALO COc1ccsc1C(=O)N[C@@H]1CCO[C@@H](c2c[nH+]cn2C)C1 ZINC000328636673 257263520 /nfs/dbraw/zinc/26/35/20/257263520.db2.gz VQLQCGMOACBVTB-ZWNOBZJWSA-N 1 2 321.402 2.715 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3csc(C)n3)C2)n1 ZINC000328624370 257263977 /nfs/dbraw/zinc/26/39/77/257263977.db2.gz JUTAXCQLUKKKAQ-CYBMUJFWSA-N 1 2 305.407 2.703 50 30 DFEALO CC(=O)Nc1ccn([C@@H]2CC[N@@H+](Cc3csc(C)n3)C2)n1 ZINC000328624370 257263978 /nfs/dbraw/zinc/26/39/78/257263978.db2.gz JUTAXCQLUKKKAQ-CYBMUJFWSA-N 1 2 305.407 2.703 50 30 DFEALO COc1ccccc1-c1noc(C2CC[NH+](CCC#N)CC2)n1 ZINC000328587551 257265716 /nfs/dbraw/zinc/26/57/16/257265716.db2.gz ATEQRNHRYHYFKN-UHFFFAOYSA-N 1 2 312.373 2.838 50 30 DFEALO N#Cc1ccccc1-c1ccc(C[N@H+]2C[C@H](F)C[C@H]2C(N)=O)cc1 ZINC000285419685 131166878 /nfs/dbraw/zinc/16/68/78/131166878.db2.gz ICHVBUBWDWHVQG-AEFFLSMTSA-N 1 2 323.371 2.623 50 30 DFEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2C[C@H](F)C[C@H]2C(N)=O)cc1 ZINC000285419685 131166880 /nfs/dbraw/zinc/16/68/80/131166880.db2.gz ICHVBUBWDWHVQG-AEFFLSMTSA-N 1 2 323.371 2.623 50 30 DFEALO C#CC[N@@H+](CC(=O)Nc1cc(C)no1)[C@@H]1CCc2ccccc21 ZINC000052845894 425885766 /nfs/dbraw/zinc/88/57/66/425885766.db2.gz RCZCGMODTJKUIV-MRXNPFEDSA-N 1 2 309.369 2.544 50 30 DFEALO C#CC[N@H+](CC(=O)Nc1cc(C)no1)[C@@H]1CCc2ccccc21 ZINC000052845894 425885767 /nfs/dbraw/zinc/88/57/67/425885767.db2.gz RCZCGMODTJKUIV-MRXNPFEDSA-N 1 2 309.369 2.544 50 30 DFEALO N#Cc1cc2n(n1)CCC[N@H+](Cc1ccc3ccccc3n1)C2 ZINC000670458224 544043618 /nfs/dbraw/zinc/04/36/18/544043618.db2.gz GAKVEPJYZYSCNY-UHFFFAOYSA-N 1 2 303.369 2.709 50 30 DFEALO N#Cc1cc2n(n1)CCC[N@@H+](Cc1ccc3ccccc3n1)C2 ZINC000670458224 544043621 /nfs/dbraw/zinc/04/36/21/544043621.db2.gz GAKVEPJYZYSCNY-UHFFFAOYSA-N 1 2 303.369 2.709 50 30 DFEALO N#Cc1ccc(C(=O)NCc2ccc[nH+]c2N2CCCCC2)cc1 ZINC000058290596 425897518 /nfs/dbraw/zinc/89/75/18/425897518.db2.gz RTXOWHSYXYNZMR-UHFFFAOYSA-N 1 2 320.396 2.874 50 30 DFEALO C=C(Br)C[N@H+]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000066322871 425903593 /nfs/dbraw/zinc/90/35/93/425903593.db2.gz HYRAYLBNBJUOEX-UHFFFAOYSA-N 1 2 319.243 2.838 50 30 DFEALO C=C(Br)C[N@@H+]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000066322871 425903594 /nfs/dbraw/zinc/90/35/94/425903594.db2.gz HYRAYLBNBJUOEX-UHFFFAOYSA-N 1 2 319.243 2.838 50 30 DFEALO N#Cc1c(NC(=O)C[NH+]2CCCCC2)sc2c1CCCC2 ZINC000000083561 425533893 /nfs/dbraw/zinc/53/38/93/425533893.db2.gz XXURZILITLKWSP-UHFFFAOYSA-N 1 2 303.431 2.923 50 30 DFEALO C[NH+]1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 ZINC000008613008 425671204 /nfs/dbraw/zinc/67/12/04/425671204.db2.gz VFTZNTAQHXCTLK-QPJJXVBHSA-N 1 2 312.348 2.608 50 30 aggregator DFEALO N#Cc1cc([N+](=O)[O-])ccc1NCCc1[nH]c2ccccc2[nH+]1 ZINC000007128697 425637375 /nfs/dbraw/zinc/63/73/75/425637375.db2.gz FNWPQNKBJSGRKU-UHFFFAOYSA-N 1 2 307.313 2.997 50 30 DFEALO O=C1CCCC2=C1[C@@H](c1[nH]cc[nH+]1)c1cc3c(cc1N2)OCO3 ZINC000018196681 425788888 /nfs/dbraw/zinc/78/88/88/425788888.db2.gz KMUJQIHUZUWSOE-HNNXBMFYSA-N 1 2 309.325 2.703 50 30 DFEALO C=CC[NH+](CC=C)CC(=O)N1CCCc2cc(OC)ccc21 ZINC000045914460 425863306 /nfs/dbraw/zinc/86/33/06/425863306.db2.gz HTYPLZPBFHUBCY-UHFFFAOYSA-N 1 2 300.402 2.648 50 30 DFEALO N#Cc1ccccc1N1CCC[N@H+](Cc2nnc(C3CC3)o2)CC1 ZINC000071824738 425992745 /nfs/dbraw/zinc/99/27/45/425992745.db2.gz QPDUHCVLJUFSMB-UHFFFAOYSA-N 1 2 323.400 2.531 50 30 DFEALO N#Cc1ccccc1N1CCC[N@@H+](Cc2nnc(C3CC3)o2)CC1 ZINC000071824738 425992748 /nfs/dbraw/zinc/99/27/48/425992748.db2.gz QPDUHCVLJUFSMB-UHFFFAOYSA-N 1 2 323.400 2.531 50 30 DFEALO N#CCC[N@H+](C[C@H]1CCOC1)Cn1ccc(-c2ccccc2)n1 ZINC000071890228 425999922 /nfs/dbraw/zinc/99/99/22/425999922.db2.gz LCFQTSXMPYHSSR-MRXNPFEDSA-N 1 2 310.401 2.760 50 30 DFEALO N#CCC[N@@H+](C[C@H]1CCOC1)Cn1ccc(-c2ccccc2)n1 ZINC000071890228 425999925 /nfs/dbraw/zinc/99/99/25/425999925.db2.gz LCFQTSXMPYHSSR-MRXNPFEDSA-N 1 2 310.401 2.760 50 30 DFEALO N#Cc1ccc(NCC(=O)Nc2cccc(-n3cc[nH+]c3)c2)cc1 ZINC000069419752 425940018 /nfs/dbraw/zinc/94/00/18/425940018.db2.gz WYLATYCEQPTDCO-UHFFFAOYSA-N 1 2 317.352 2.795 50 30 DFEALO C[N@H+](Cc1nnc(-c2ccc(C#N)cc2)o1)Cc1cccnc1 ZINC000096489101 426435105 /nfs/dbraw/zinc/43/51/05/426435105.db2.gz QLDRAUQDSNKTIB-UHFFFAOYSA-N 1 2 305.341 2.635 50 30 DFEALO C[N@@H+](Cc1nnc(-c2ccc(C#N)cc2)o1)Cc1cccnc1 ZINC000096489101 426435108 /nfs/dbraw/zinc/43/51/08/426435108.db2.gz QLDRAUQDSNKTIB-UHFFFAOYSA-N 1 2 305.341 2.635 50 30 DFEALO Cc1cc(NC(=O)c2ccc(C#N)cn2)c[nH+]c1N1CCCCC1 ZINC000097046257 426442825 /nfs/dbraw/zinc/44/28/25/426442825.db2.gz IBBNQLICMMUEFJ-UHFFFAOYSA-N 1 2 321.384 2.899 50 30 DFEALO N#Cc1ccc(C(=O)N[C@H](Cn2cc[nH+]c2)c2ccccc2)cc1 ZINC000223351316 426588051 /nfs/dbraw/zinc/58/80/51/426588051.db2.gz CDGLNGPMIJBQMG-GOSISDBHSA-N 1 2 316.364 2.926 50 30 DFEALO Cc1c[nH]c(C[NH+]2CCN(c3ccccc3C#N)CC2)c(C)c1=O ZINC000253536701 427214502 /nfs/dbraw/zinc/21/45/02/427214502.db2.gz LHKGEFYZMIQZST-UHFFFAOYSA-N 1 2 322.412 2.598 50 30 DFEALO COc1cccc2c1OCCC[N@H+](Cc1cc(C#N)ccn1)C2 ZINC000299798442 427771207 /nfs/dbraw/zinc/77/12/07/427771207.db2.gz RRJKCGLHHBRKHP-UHFFFAOYSA-N 1 2 309.369 2.747 50 30 DFEALO COc1cccc2c1OCCC[N@@H+](Cc1cc(C#N)ccn1)C2 ZINC000299798442 427771209 /nfs/dbraw/zinc/77/12/09/427771209.db2.gz RRJKCGLHHBRKHP-UHFFFAOYSA-N 1 2 309.369 2.747 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(F)cc1C#N ZINC000345825903 427923128 /nfs/dbraw/zinc/92/31/28/427923128.db2.gz BRXKYKNWNLYAOH-OKZBNKHCSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@H+]1Cc1ccc(F)cc1C#N ZINC000345825903 427923133 /nfs/dbraw/zinc/92/31/33/427923133.db2.gz BRXKYKNWNLYAOH-OKZBNKHCSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@@H+]1Cc1ccc(F)cc1C#N ZINC000345825904 427923217 /nfs/dbraw/zinc/92/32/17/427923217.db2.gz BRXKYKNWNLYAOH-RCCFBDPRSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@H+]1Cc1ccc(F)cc1C#N ZINC000345825904 427923220 /nfs/dbraw/zinc/92/32/20/427923220.db2.gz BRXKYKNWNLYAOH-RCCFBDPRSA-N 1 2 318.392 2.713 50 30 DFEALO Cc1nnc([C@@H]2CCCC[N@@H+]2CCOc2ccccc2C#N)[nH]1 ZINC000408473377 428669957 /nfs/dbraw/zinc/66/99/57/428669957.db2.gz ZICIKPNNLIUMJB-HNNXBMFYSA-N 1 2 311.389 2.591 50 30 DFEALO Cc1nnc([C@@H]2CCCC[N@H+]2CCOc2ccccc2C#N)[nH]1 ZINC000408473377 428669963 /nfs/dbraw/zinc/66/99/63/428669963.db2.gz ZICIKPNNLIUMJB-HNNXBMFYSA-N 1 2 311.389 2.591 50 30 DFEALO C#CC[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032836269 518271228 /nfs/dbraw/zinc/27/12/28/518271228.db2.gz LDBKVGSWXMDQTM-UHFFFAOYSA-N 1 2 317.742 2.899 50 30 DFEALO C#CC[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032836269 518271231 /nfs/dbraw/zinc/27/12/31/518271231.db2.gz LDBKVGSWXMDQTM-UHFFFAOYSA-N 1 2 317.742 2.899 50 30 DFEALO CC(NCc1ccco1)=[NH+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006691218 518464934 /nfs/dbraw/zinc/46/49/34/518464934.db2.gz DJYAHLISYZHDDJ-UHFFFAOYSA-N 1 2 319.277 2.631 50 30 DFEALO C=CCn1cc(C[NH2+][C@H](C)c2nc(-c3ccccn3)no2)c(C)n1 ZINC000055392881 519283494 /nfs/dbraw/zinc/28/34/94/519283494.db2.gz POWAVRWYAVNFBD-CYBMUJFWSA-N 1 2 324.388 2.673 50 30 DFEALO Cn1c[nH+]cc1[C@@H]1C[C@@H](Nc2ncc(C#N)cc2Cl)CCO1 ZINC000328628735 534814235 /nfs/dbraw/zinc/81/42/35/534814235.db2.gz OAHBIVBGHKDWLC-FZMZJTMJSA-N 1 2 317.780 2.672 50 30 DFEALO Cc1cc(N2CCc3c(C#N)c(N)sc3C2)nc(C2CC2)[nH+]1 ZINC000095394635 185352336 /nfs/dbraw/zinc/35/23/36/185352336.db2.gz HXKRROPSCFMBQX-UHFFFAOYSA-N 1 2 311.414 2.741 50 30 DFEALO CCc1[nH]c(C)c(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)[nH+]1 ZINC000071736182 191020143 /nfs/dbraw/zinc/02/01/43/191020143.db2.gz FKXNIFMOBGPXOO-UHFFFAOYSA-N 1 2 321.388 2.803 50 30 DFEALO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3[nH]cnc32)cc1 ZINC000004059878 181068303 /nfs/dbraw/zinc/06/83/03/181068303.db2.gz BTLOXQODNPHDHB-ZVBGSRNCSA-N 1 2 309.377 2.645 50 30 DFEALO C=C(Br)CN1CC[NH+](CCc2ccccc2)CC1 ZINC000052440089 398840200 /nfs/dbraw/zinc/84/02/00/398840200.db2.gz ACVAREDRSQSGSA-UHFFFAOYSA-N 1 2 309.251 2.755 50 30 DFEALO CCN(CC)c1ccc(CNC(=O)c2ccc(C#N)cc2)c[nH+]1 ZINC000040115789 183037314 /nfs/dbraw/zinc/03/73/14/183037314.db2.gz FWSSFFCGSKPVAW-UHFFFAOYSA-N 1 2 308.385 2.729 50 30 DFEALO CC(C)(C#N)C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000042106189 183233033 /nfs/dbraw/zinc/23/30/33/183233033.db2.gz OWDAWYIGVKVKPG-UHFFFAOYSA-N 1 2 305.809 2.534 50 30 DFEALO CC[N@H+](CC(=O)NCc1cccs1)Cc1ccccc1C#N ZINC000057463332 184039048 /nfs/dbraw/zinc/03/90/48/184039048.db2.gz VMNQJCNPKGAWHP-UHFFFAOYSA-N 1 2 313.426 2.758 50 30 DFEALO CC[N@@H+](CC(=O)NCc1cccs1)Cc1ccccc1C#N ZINC000057463332 184039050 /nfs/dbraw/zinc/03/90/50/184039050.db2.gz VMNQJCNPKGAWHP-UHFFFAOYSA-N 1 2 313.426 2.758 50 30 DFEALO COc1ccsc1C(=O)N[C@@H]1CCO[C@H](c2c[nH+]cn2C)C1 ZINC000328636671 257263757 /nfs/dbraw/zinc/26/37/57/257263757.db2.gz VQLQCGMOACBVTB-MFKMUULPSA-N 1 2 321.402 2.715 50 30 DFEALO CC(=O)Nc1ccn([C@H]2CCN(c3cc[nH+]c(C4CC4)n3)C2)n1 ZINC000328609547 257264813 /nfs/dbraw/zinc/26/48/13/257264813.db2.gz DVICHIBDHUXLEJ-ZDUSSCGKSA-N 1 2 312.377 2.610 50 30 DFEALO Cc1c[nH+]c(N2CCC(C#N)(c3ccccc3)CC2)nc1N(C)C ZINC000065396142 425902665 /nfs/dbraw/zinc/90/26/65/425902665.db2.gz KGEMJFSZVOPWRH-UHFFFAOYSA-N 1 2 321.428 2.913 50 30 DFEALO C[N@H+](CCCC#N)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000007543659 425645916 /nfs/dbraw/zinc/64/59/16/425645916.db2.gz UDKRSAUCJFZHEZ-UHFFFAOYSA-N 1 2 315.295 2.759 50 30 DFEALO C[N@@H+](CCCC#N)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000007543659 425645921 /nfs/dbraw/zinc/64/59/21/425645921.db2.gz UDKRSAUCJFZHEZ-UHFFFAOYSA-N 1 2 315.295 2.759 50 30 DFEALO N#Cc1c(C[NH+]2CCN(c3ccccn3)CC2)cn2ccccc12 ZINC000008744641 425675783 /nfs/dbraw/zinc/67/57/83/425675783.db2.gz OEBHPAZBRIXULV-UHFFFAOYSA-N 1 2 317.396 2.528 50 30 DFEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CCc2ccccc2C1 ZINC000007378623 425641757 /nfs/dbraw/zinc/64/17/57/425641757.db2.gz MAZZUGRBUFSBGZ-CQSZACIVSA-N 1 2 305.381 2.944 50 30 DFEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+]1CCc2ccccc2C1 ZINC000007378623 425641760 /nfs/dbraw/zinc/64/17/60/425641760.db2.gz MAZZUGRBUFSBGZ-CQSZACIVSA-N 1 2 305.381 2.944 50 30 DFEALO Clc1cccc(OCC#CC[NH+]2CCOCC2)c1Cl ZINC000016623009 425786465 /nfs/dbraw/zinc/78/64/65/425786465.db2.gz YPOHEEGJSBZMRE-UHFFFAOYSA-N 1 2 300.185 2.708 50 30 DFEALO C[C@@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)n1cc[nH+]c1 ZINC000047918508 425872147 /nfs/dbraw/zinc/87/21/47/425872147.db2.gz ZSQGPTCLKGGTJS-HNNXBMFYSA-N 1 2 316.364 2.878 50 30 DFEALO C[C@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1c(F)cccc1Cl ZINC000095985942 426384401 /nfs/dbraw/zinc/38/44/01/426384401.db2.gz TXXPQTCFHHIQQT-QFYYESIMSA-N 1 2 323.799 2.938 50 30 DFEALO Cc1cc(Sc2nnc(C[NH+]3CCCC3)o2)c(C#N)c(C)n1 ZINC000096483166 426433711 /nfs/dbraw/zinc/43/37/11/426433711.db2.gz JFPLHHVKQZGEQY-UHFFFAOYSA-N 1 2 315.402 2.700 50 30 DFEALO Cc1ccc2[nH]c([C@@H]3CCCN(c4nccnc4C#N)C3)[nH+]c2c1 ZINC000097081872 426446380 /nfs/dbraw/zinc/44/63/80/426446380.db2.gz BYIBKUDJLXVPJI-CYBMUJFWSA-N 1 2 318.384 2.917 50 30 DFEALO Cc1ccc(OC2C[NH+](Cc3cc(C#CCO)cs3)C2)cc1 ZINC000216273982 426558256 /nfs/dbraw/zinc/55/82/56/426558256.db2.gz VETSQHWKQJOZIW-UHFFFAOYSA-N 1 2 313.422 2.664 50 30 DFEALO CC(C)[C@@H]1c2[nH+]ccn2CCCN1C(=O)c1ccc(C#N)cc1 ZINC000253408992 427204470 /nfs/dbraw/zinc/20/44/70/427204470.db2.gz LHGYVZBLAFZKNV-MRXNPFEDSA-N 1 2 308.385 2.998 50 30 DFEALO C#CCOc1ccccc1C[NH2+][C@@H](C)c1nnc2ccccn21 ZINC000015594264 518333477 /nfs/dbraw/zinc/33/34/77/518333477.db2.gz VVSFHVSBLWPREM-AWEZNQCLSA-N 1 2 306.369 2.592 50 30 DFEALO N#CCC[C@@H](C#N)CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000025230469 526462951 /nfs/dbraw/zinc/46/29/51/526462951.db2.gz ZVUBVZUJQOYUTM-INIZCTEOSA-N 1 2 316.836 2.901 50 30 DFEALO CCc1ccccc1C[N@@H+]1CCN(c2ccccc2C#N)C(=O)C1 ZINC000082097579 192355707 /nfs/dbraw/zinc/35/57/07/192355707.db2.gz QIXMSDGMTHXERZ-UHFFFAOYSA-N 1 2 319.408 2.969 50 30 DFEALO CCc1ccccc1C[N@H+]1CCN(c2ccccc2C#N)C(=O)C1 ZINC000082097579 192355709 /nfs/dbraw/zinc/35/57/09/192355709.db2.gz QIXMSDGMTHXERZ-UHFFFAOYSA-N 1 2 319.408 2.969 50 30 DFEALO N#Cc1ccc(N2CC[C@@H]([N@@H+]3CCc4sccc4C3)C2=O)cc1 ZINC000021420084 283165405 /nfs/dbraw/zinc/16/54/05/283165405.db2.gz AYBDNKAOQGVWAZ-MRXNPFEDSA-N 1 2 323.421 2.783 50 30 DFEALO N#Cc1ccc(N2CC[C@@H]([N@H+]3CCc4sccc4C3)C2=O)cc1 ZINC000021420084 283165410 /nfs/dbraw/zinc/16/54/10/283165410.db2.gz AYBDNKAOQGVWAZ-MRXNPFEDSA-N 1 2 323.421 2.783 50 30 DFEALO Cc1nnc(NC(=O)[C@@H](C)[N@@H+]2CCc3ccccc3C2)s1 ZINC000019855062 182156950 /nfs/dbraw/zinc/15/69/50/182156950.db2.gz DFSJHTQEXPNUEL-SNVBAGLBSA-N 1 2 302.403 2.881 50 30 DFEALO Cc1nnc(NC(=O)[C@@H](C)[N@H+]2CCc3ccccc3C2)s1 ZINC000019855062 182156951 /nfs/dbraw/zinc/15/69/51/182156951.db2.gz DFSJHTQEXPNUEL-SNVBAGLBSA-N 1 2 302.403 2.881 50 30 DFEALO CC(C)(C#N)C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000042127732 183234149 /nfs/dbraw/zinc/23/41/49/183234149.db2.gz DBLJMCQYXQIGRF-UHFFFAOYSA-N 1 2 305.809 2.534 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@@H+]1Cc1ccccc1C#N ZINC000284655961 218118715 /nfs/dbraw/zinc/11/87/15/218118715.db2.gz NNNZOSUZYLFAJV-FGTMMUONSA-N 1 2 300.402 2.574 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@H+]1Cc1ccccc1C#N ZINC000284655961 218118717 /nfs/dbraw/zinc/11/87/17/218118717.db2.gz NNNZOSUZYLFAJV-FGTMMUONSA-N 1 2 300.402 2.574 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000284733015 218153037 /nfs/dbraw/zinc/15/30/37/218153037.db2.gz IKXUSCBKZWZOKK-KBAYOESNSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@H+]1Cc1ccc(F)c(C#N)c1 ZINC000284733015 218153039 /nfs/dbraw/zinc/15/30/39/218153039.db2.gz IKXUSCBKZWZOKK-KBAYOESNSA-N 1 2 318.392 2.713 50 30 DFEALO N#CC1(C(=O)N2CC[NH+](Cc3ccsc3)CC2)CCCCC1 ZINC000057384679 184036852 /nfs/dbraw/zinc/03/68/52/184036852.db2.gz RNZHXZWQJPCKFZ-UHFFFAOYSA-N 1 2 317.458 2.866 50 30 DFEALO CC(C)n1c[nH+]cc1CN1CCC[C@@]2(CCCCO2)[C@@H]1C#N ZINC000521396122 257241235 /nfs/dbraw/zinc/24/12/35/257241235.db2.gz UXHIMWPQXHTPLI-IRXDYDNUSA-N 1 2 302.422 2.891 50 30 DFEALO Cn1c[nH+]cc1[C@@H]1C[C@@H](NC(=O)Nc2ccsc2)CCO1 ZINC000328617001 257264668 /nfs/dbraw/zinc/26/46/68/257264668.db2.gz CGOIYAXBTDINBY-GWCFXTLKSA-N 1 2 306.391 2.728 50 30 DFEALO CCc1c[nH+]c(C)nc1N1CCN(c2ccccc2C#N)CC1 ZINC000065508773 134826790 /nfs/dbraw/zinc/82/67/90/134826790.db2.gz BJEQCQNONPFIDT-UHFFFAOYSA-N 1 2 307.401 2.546 50 30 DFEALO C=CCOc1ccc(CN(C)c2[nH+]cnc3c2cnn3C)cc1 ZINC000014214352 425768567 /nfs/dbraw/zinc/76/85/67/425768567.db2.gz QKECVCXAVQLXDZ-UHFFFAOYSA-N 1 2 309.373 2.565 50 30 DFEALO Cc1cc(N2CCN(c3ncccc3C#N)CC2)nc(C(C)C)[nH+]1 ZINC000014081116 425766336 /nfs/dbraw/zinc/76/63/36/425766336.db2.gz JHJLUVUFHRPKQT-UHFFFAOYSA-N 1 2 322.416 2.502 50 30 DFEALO C[C@H](CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C1CC1 ZINC000071828304 425993677 /nfs/dbraw/zinc/99/36/77/425993677.db2.gz GNHZNSJKCNDEEO-OAHLLOKOSA-N 1 2 311.429 2.639 50 30 DFEALO N#CCC[N@H+](C[C@H]1CCOC1)Cn1ccc(-c2cccs2)n1 ZINC000071890226 425999513 /nfs/dbraw/zinc/99/95/13/425999513.db2.gz UCEDTJXVWSFOMO-CQSZACIVSA-N 1 2 316.430 2.821 50 30 DFEALO N#CCC[N@@H+](C[C@H]1CCOC1)Cn1ccc(-c2cccs2)n1 ZINC000071890226 425999516 /nfs/dbraw/zinc/99/95/16/425999516.db2.gz UCEDTJXVWSFOMO-CQSZACIVSA-N 1 2 316.430 2.821 50 30 DFEALO COCCN(C)c1ccc(NCc2cc(C#N)cs2)[nH+]c1 ZINC000096482425 426433361 /nfs/dbraw/zinc/43/33/61/426433361.db2.gz DWEQWWBXDAGJLR-UHFFFAOYSA-N 1 2 302.403 2.709 50 30 DFEALO Cc1cccc(O[C@H](C)c2ccnc3nc(/[NH+]=C/N(C)C)nn32)c1 ZINC000100912174 426483390 /nfs/dbraw/zinc/48/33/90/426483390.db2.gz MPRLVLNLKOWRER-OTGIAGGSSA-N 1 2 324.388 2.794 50 30 DFEALO Cc1ccc(NC(=O)CO[NH+]=C(N)c2ccc(F)cc2)cc1F ZINC000029464514 333412455 /nfs/dbraw/zinc/41/24/55/333412455.db2.gz IHISLQPMRGWZJZ-UHFFFAOYSA-N 1 2 319.311 2.549 50 30 DFEALO CC1CCC(NC(=O)CO[NH+]=C(N)c2ccc(Cl)cc2)CC1 ZINC000022321371 520947586 /nfs/dbraw/zinc/94/75/86/520947586.db2.gz GQFUKVMOGXHGLB-UHFFFAOYSA-N 1 2 323.824 2.672 50 30 DFEALO [NH2+]=C(NOC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000018161887 526803587 /nfs/dbraw/zinc/80/35/87/526803587.db2.gz LLNUVHJGJJANEG-UHFFFAOYSA-N 1 2 305.334 2.729 50 30 DFEALO Cc1c(C[NH2+][C@H](C(=O)OC(C)(C)C)C(C)C)cc(C#N)n1C ZINC000095415847 185359041 /nfs/dbraw/zinc/35/90/41/185359041.db2.gz GQFCFUMAECSOLL-HNNXBMFYSA-N 1 2 305.422 2.661 50 30 DFEALO CCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccccc2C#N)C1 ZINC000092036761 193144597 /nfs/dbraw/zinc/14/45/97/193144597.db2.gz QYMFCEOITYIDNN-HNNXBMFYSA-N 1 2 308.385 2.794 50 30 DFEALO Cn1cccc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019773297 182145502 /nfs/dbraw/zinc/14/55/02/182145502.db2.gz QKBVQLQYPZQKGR-CPNJWEJPSA-N 1 2 316.836 2.830 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@@H+]1Cc1cc(F)ccc1C#N ZINC000284657515 218120370 /nfs/dbraw/zinc/12/03/70/218120370.db2.gz DCRMXSQQUCFYOC-KZNAEPCWSA-N 1 2 318.392 2.713 50 30 DFEALO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@H+]1Cc1cc(F)ccc1C#N ZINC000284657515 218120371 /nfs/dbraw/zinc/12/03/71/218120371.db2.gz DCRMXSQQUCFYOC-KZNAEPCWSA-N 1 2 318.392 2.713 50 30 DFEALO C[N@@H+](Cc1ccc(C#N)cc1)Cn1cc(Br)cn1 ZINC000058325107 184105150 /nfs/dbraw/zinc/10/51/50/184105150.db2.gz IOEOWMJWKTVREZ-UHFFFAOYSA-N 1 2 305.179 2.607 50 30 DFEALO C[N@H+](Cc1ccc(C#N)cc1)Cn1cc(Br)cn1 ZINC000058325107 184105151 /nfs/dbraw/zinc/10/51/51/184105151.db2.gz IOEOWMJWKTVREZ-UHFFFAOYSA-N 1 2 305.179 2.607 50 30 DFEALO Cc1ccsc1CN(C)c1[nH+]cnc2c1cnn2CCC#N ZINC000097200069 257272408 /nfs/dbraw/zinc/27/24/08/257272408.db2.gz BENSXFOJNFVXEH-UHFFFAOYSA-N 1 2 312.402 2.746 50 30 DFEALO CCN1CCN(C(=O)Nc2cscc2C)C[C@@H]1c1[nH]cc[nH+]1 ZINC000328631491 257263197 /nfs/dbraw/zinc/26/31/97/257263197.db2.gz RBCUCGZFLHQSPL-CYBMUJFWSA-N 1 2 319.434 2.704 50 30 DFEALO N#Cc1cccc(C#N)c1N1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000302445431 230246975 /nfs/dbraw/zinc/24/69/75/230246975.db2.gz NXZSXHGBJDIQPH-CQSZACIVSA-N 1 2 303.369 2.763 50 30 DFEALO COCc1noc([C@@H]2CCCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000067350483 425910126 /nfs/dbraw/zinc/91/01/26/425910126.db2.gz UXMVBJHQSJHASG-HNNXBMFYSA-N 1 2 312.373 2.815 50 30 DFEALO COCc1noc([C@@H]2CCCC[N@H+]2Cc2cccc(C#N)c2)n1 ZINC000067350483 425910127 /nfs/dbraw/zinc/91/01/27/425910127.db2.gz UXMVBJHQSJHASG-HNNXBMFYSA-N 1 2 312.373 2.815 50 30 DFEALO CC(=O)c1ccc(OC[C@H](O)C[N@@H+](CCC#N)CC(C)C)cc1 ZINC000006654393 425626676 /nfs/dbraw/zinc/62/66/76/425626676.db2.gz LBHVEEBYTBLVKM-QGZVFWFLSA-N 1 2 318.417 2.501 50 30 DFEALO CC(=O)c1ccc(OC[C@H](O)C[N@H+](CCC#N)CC(C)C)cc1 ZINC000006654393 425626679 /nfs/dbraw/zinc/62/66/79/425626679.db2.gz LBHVEEBYTBLVKM-QGZVFWFLSA-N 1 2 318.417 2.501 50 30 DFEALO [NH2+]=C(NOC(=O)c1c(Cl)cccc1Cl)c1ccncc1 ZINC000012655443 425735449 /nfs/dbraw/zinc/73/54/49/425735449.db2.gz YASZCBAOJRMIGH-UHFFFAOYSA-N 1 2 310.140 2.866 50 30 DFEALO Fc1cc(Cl)ccc1NC(=S)NCC[NH+]1CCOCC1 ZINC000013518693 425754862 /nfs/dbraw/zinc/75/48/62/425754862.db2.gz YYLUQKSYMSAENG-UHFFFAOYSA-N 1 2 317.817 2.509 50 30 DFEALO N/C(=[NH+]\O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000043827995 425855373 /nfs/dbraw/zinc/85/53/73/425855373.db2.gz RONARYRUCGZETQ-UHFFFAOYSA-N 1 2 322.718 2.717 50 30 DFEALO C#CC[N@@H+](CC(=O)Nc1cc(C)on1)[C@H]1CCc2ccccc21 ZINC000047406001 425869549 /nfs/dbraw/zinc/86/95/49/425869549.db2.gz WGPFPCIBFMDZCI-INIZCTEOSA-N 1 2 309.369 2.544 50 30 DFEALO C#CC[N@H+](CC(=O)Nc1cc(C)on1)[C@H]1CCc2ccccc21 ZINC000047406001 425869550 /nfs/dbraw/zinc/86/95/50/425869550.db2.gz WGPFPCIBFMDZCI-INIZCTEOSA-N 1 2 309.369 2.544 50 30 DFEALO C[C@H]1CN(c2ccc(CNc3ccc(C#N)cn3)c[nH+]2)C[C@H](C)O1 ZINC000048356401 425875036 /nfs/dbraw/zinc/87/50/36/425875036.db2.gz AMBJQJHRKYTADH-KBPBESRZSA-N 1 2 323.400 2.574 50 30 DFEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(-n2cccc2)ccc1F ZINC000072277464 426012093 /nfs/dbraw/zinc/01/20/93/426012093.db2.gz QPDXGOKMTXQJPV-KRWDZBQOSA-N 1 2 311.360 2.653 50 30 DFEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(-n2cccc2)ccc1F ZINC000072277464 426012094 /nfs/dbraw/zinc/01/20/94/426012094.db2.gz QPDXGOKMTXQJPV-KRWDZBQOSA-N 1 2 311.360 2.653 50 30 DFEALO Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000151524000 426300195 /nfs/dbraw/zinc/30/01/95/426300195.db2.gz IIUIAKINIQSGJY-HNNXBMFYSA-N 1 2 323.400 2.778 50 30 DFEALO N#CCC[C@H](C#N)CN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000089800310 426309550 /nfs/dbraw/zinc/30/95/50/426309550.db2.gz QMCXKLQFFXUKDY-CYBMUJFWSA-N 1 2 322.865 2.963 50 30 DFEALO CCN(c1cc[nH+]cc1)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096500086 426436970 /nfs/dbraw/zinc/43/69/70/426436970.db2.gz MFNPJEFDWPEKET-UHFFFAOYSA-N 1 2 321.789 2.822 50 30 DFEALO Cc1ccc2[nH]c([C@H]3CCCN(c4nccnc4C#N)C3)[nH+]c2c1 ZINC000097081873 426446013 /nfs/dbraw/zinc/44/60/13/426446013.db2.gz BYIBKUDJLXVPJI-ZDUSSCGKSA-N 1 2 318.384 2.917 50 30 DFEALO CC(C(=O)c1ccc(F)cc1)[N+](=O)CC(=NO)c1ccccc1 ZINC000101271756 426484044 /nfs/dbraw/zinc/48/40/44/426484044.db2.gz WTXDLQPAZMRHLT-XAVITJERSA-N 1 2 314.316 2.858 50 30 DFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cc(C)ccc2Cl)CC1 ZINC000013324096 518862349 /nfs/dbraw/zinc/86/23/49/518862349.db2.gz PVOFPUWVTGTSSN-CQSZACIVSA-N 1 2 322.836 2.746 50 30 DFEALO CC(C)NC(=O)ONC(=[NH2+])COc1ccc(C(C)(C)C)cc1 ZINC000004392942 519713744 /nfs/dbraw/zinc/71/37/44/519713744.db2.gz KLLGDCBCZWCGEX-UHFFFAOYSA-N 1 2 307.394 2.770 50 30 DFEALO CN(c1[nH+]cnc2c1cnn2CCC#N)[C@H]1CCc2ccccc21 ZINC000065519956 523668751 /nfs/dbraw/zinc/66/87/51/523668751.db2.gz INATVAMMVFMAMQ-INIZCTEOSA-N 1 2 318.384 2.864 50 30 DFEALO