smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCNC(=O)[C@@H]1CCCN(Cc2ccc(C#N)o2)C1 ZINC000092704848 185334141 /nfs/dbraw/zinc/33/41/41/185334141.db2.gz TZVHNVWULLQBCF-OAHLLOKOSA-N 0 1 317.433 3.060 10 30 DGEEMN C=CCCOCCCCC(=O)Nc1nc2ccc(F)cc2[nH]1 ZINC000488928838 245247992 /nfs/dbraw/zinc/24/79/92/245247992.db2.gz BMGUAKHEAGXQGP-UHFFFAOYSA-N 0 1 305.353 3.404 10 30 DGEEMN Cc1cccc(NC[C@@H]2CCN(c3ccc(C#N)cc3F)C2)n1 ZINC000171365324 432127029 /nfs/dbraw/zinc/12/70/29/432127029.db2.gz SXZYVATVOVIZOU-HNNXBMFYSA-N 0 1 310.376 3.339 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@@H]2C(=O)N(CC)CC)cc1 ZINC000092509709 400178232 /nfs/dbraw/zinc/17/82/32/400178232.db2.gz QPGYLQHHCSWRIU-GOSISDBHSA-N 0 1 316.445 3.084 10 30 DGEEMN CC(C)(C)OC(=O)NCCN1CCC[C@@H]1c1ccc(C#N)cc1 ZINC000616606416 400183071 /nfs/dbraw/zinc/18/30/71/400183071.db2.gz AOYSRXWQNAFMGL-MRXNPFEDSA-N 0 1 315.417 3.220 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2ccc(OC)cc2)CC1 ZINC000091506491 400124890 /nfs/dbraw/zinc/12/48/90/400124890.db2.gz HPYIZOASQRFRIR-INIZCTEOSA-N 0 1 316.445 3.198 10 30 DGEEMN C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000617042066 400291239 /nfs/dbraw/zinc/29/12/39/400291239.db2.gz MSLCNLXULMDDNH-CJNGLKHVSA-N 0 1 310.401 3.336 10 30 DGEEMN C=CCOc1cccc(NC(=O)c2cc(-c3ccoc3)n[nH]2)c1 ZINC000619218582 400803646 /nfs/dbraw/zinc/80/36/46/400803646.db2.gz IBQSOUURNLDPET-UHFFFAOYSA-N 0 1 309.325 3.487 10 30 DGEEMN C=CCCC[C@H](C)NC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000180792160 400885586 /nfs/dbraw/zinc/88/55/86/400885586.db2.gz KZJCDYOYWWWWAE-AWEZNQCLSA-N 0 1 321.440 3.431 10 30 DGEEMN C=C(C)[C@H](NCCOC1CCOCC1)c1ccc(F)c(F)c1 ZINC000625340298 401104439 /nfs/dbraw/zinc/10/44/39/401104439.db2.gz MMFJAMAQNYGLNX-KRWDZBQOSA-N 0 1 311.372 3.367 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)Nc2cc(C)c(Cl)cc2OC)C1 ZINC000625699660 401184200 /nfs/dbraw/zinc/18/42/00/401184200.db2.gz CBRSIGNZKPDDBS-ZDUSSCGKSA-N 0 1 322.836 3.494 10 30 DGEEMN C=CCN(CCc1ccccc1)C(=O)c1n[nH]cc1C(F)(F)F ZINC000630844281 401340039 /nfs/dbraw/zinc/34/00/39/401340039.db2.gz IBWLVVYVEPEQNW-UHFFFAOYSA-N 0 1 323.318 3.299 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)c2cc(-c3cccc(OC)c3)[nH]n2)C1 ZINC000628489217 401607382 /nfs/dbraw/zinc/60/73/82/401607382.db2.gz RLYPJYSRSXWJHJ-CYBMUJFWSA-N 0 1 311.385 3.124 10 30 DGEEMN N#C[C@@H](NC(=O)c1cc(Cl)c2ccccc2c1O)C1CC1 ZINC000179556034 228352738 /nfs/dbraw/zinc/35/27/38/228352738.db2.gz KQMFSMSIJRXQNT-CQSZACIVSA-N 0 1 300.745 3.231 10 30 DGEEMN Cc1nccn1-c1ccc([C@@H](C)NC[C@@H](C#N)CCC#N)cc1 ZINC000183681809 228374820 /nfs/dbraw/zinc/37/48/20/228374820.db2.gz VGVFARIKPORTEI-GDBMZVCRSA-N 0 1 307.401 3.275 10 30 DGEEMN Cc1ccc(OC2CCN(Cc3cccc(C#N)c3)CC2)nc1 ZINC000182838431 432234732 /nfs/dbraw/zinc/23/47/32/432234732.db2.gz IDHCHBBVXJWMHY-UHFFFAOYSA-N 0 1 307.397 3.305 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@@H](C)c1ccc(F)c(F)c1 ZINC000073716799 431376968 /nfs/dbraw/zinc/37/69/68/431376968.db2.gz XZJFQRBLFPZRCY-STQMWFEESA-N 0 1 308.372 3.205 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)Nc1ccccc1SCC#N ZINC000076737966 431561986 /nfs/dbraw/zinc/56/19/86/431561986.db2.gz RVXHAYJCUXTISR-UHFFFAOYSA-N 0 1 303.431 3.139 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccccc1SCC#N ZINC000076737966 431561990 /nfs/dbraw/zinc/56/19/90/431561990.db2.gz RVXHAYJCUXTISR-UHFFFAOYSA-N 0 1 303.431 3.139 10 30 DGEEMN CC(=NNc1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000035003447 431822429 /nfs/dbraw/zinc/82/24/29/431822429.db2.gz RTUJNMNBYUSXIH-GDNBJRDFSA-N 0 1 300.274 3.339 10 30 DGEEMN C=CCN(Cc1cccs1)C[C@H](O)COCc1ccccc1 ZINC000057950454 431994512 /nfs/dbraw/zinc/99/45/12/431994512.db2.gz PPTFDTNRQSRUPL-KRWDZBQOSA-N 0 1 317.454 3.314 10 30 DGEEMN C(#Cc1ccccc1)CN(C[C@@H]1CCCO1)[C@H]1CCSC1 ZINC000248911640 432328849 /nfs/dbraw/zinc/32/88/49/432328849.db2.gz YDOTZKIUXLOLKY-ROUUACIJSA-N 0 1 301.455 3.025 10 30 DGEEMN CC(C)n1cnnc1[C@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000192118656 432333147 /nfs/dbraw/zinc/33/31/47/432333147.db2.gz SUASVBUVCPQVIX-SFHVURJKSA-N 0 1 308.429 3.090 10 30 DGEEMN C=CCOc1cccc(C[N@H+]2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)c1 ZINC000263466623 432547105 /nfs/dbraw/zinc/54/71/05/432547105.db2.gz CRYGLRKELCZZTQ-SZMVWBNQSA-N 0 1 315.413 3.469 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N1Cc2ccccc2C2(CC2)C1 ZINC000186213650 432569805 /nfs/dbraw/zinc/56/98/05/432569805.db2.gz YBMUUJSNDIHYHJ-MRXNPFEDSA-N 0 1 310.441 3.123 10 30 DGEEMN C=CCC[C@H](NC(=O)N1CC[N@H+]2CCC[C@@H]2C1)c1ccccc1 ZINC000178453273 432738231 /nfs/dbraw/zinc/73/82/31/432738231.db2.gz BKUCQKVIEQWKBM-MSOLQXFVSA-N 0 1 313.445 3.184 10 30 DGEEMN C#CCC(CC#C)C(=O)Nc1ccc2nc(C3CCC3)[nH]c2c1 ZINC000277601324 432863602 /nfs/dbraw/zinc/86/36/02/432863602.db2.gz GYXVWLNTQRUSGI-UHFFFAOYSA-N 0 1 305.381 3.432 10 30 DGEEMN C=CC[C@H]1N(C(=O)[C@@H]2CCCc3[nH]ncc32)CCCC1(C)C ZINC000278387582 432893089 /nfs/dbraw/zinc/89/30/89/432893089.db2.gz JPSDZHNAMSVRJQ-CZUORRHYSA-N 0 1 301.434 3.423 10 30 DGEEMN Cn1c(C#N)ccc1C(=O)Nc1ccc2nc(C(C)(C)C)[nH]c2c1 ZINC000448619155 433460260 /nfs/dbraw/zinc/46/02/60/433460260.db2.gz UQVHTPZMFVPECX-UHFFFAOYSA-N 0 1 321.384 3.323 10 30 DGEEMN C=CCOc1cccc(C[N@@H+]2C[C@@H](CC)O[C@@]3(CCOC3)C2)c1 ZINC000366246377 434371499 /nfs/dbraw/zinc/37/14/99/434371499.db2.gz DTZWFHIFLXGJSU-MJGOQNOKSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1cccc(CN2C[C@@H](CC)O[C@@]3(CCOC3)C2)c1 ZINC000366246377 434371509 /nfs/dbraw/zinc/37/15/09/434371509.db2.gz DTZWFHIFLXGJSU-MJGOQNOKSA-N 0 1 317.429 3.021 10 30 DGEEMN CC(C)c1nc([C@H](C)N[C@@H](C)c2ccc(C#N)cc2F)n[nH]1 ZINC000358559904 434396331 /nfs/dbraw/zinc/39/63/31/434396331.db2.gz DWBNAIRLLLDXQL-QWRGUYRKSA-N 0 1 301.369 3.351 10 30 DGEEMN O=C(N[C@@H]1CCCCC12CCCC2)[C@H]1CCc2[nH]nnc2C1 ZINC000329736634 434469792 /nfs/dbraw/zinc/46/97/92/434469792.db2.gz LOLBXEYXRAYJPR-SWLSCSKDSA-N 0 1 302.422 3.369 10 30 DGEEMN O=C(N[C@@H]1CCCCC12CCCC2)[C@H]1CCc2nn[nH]c2C1 ZINC000329736634 434469801 /nfs/dbraw/zinc/46/98/01/434469801.db2.gz LOLBXEYXRAYJPR-SWLSCSKDSA-N 0 1 302.422 3.369 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC([O-])=[NH+][C@@H]1CCc2c[nH]nc2C1 ZINC000329865301 434495439 /nfs/dbraw/zinc/49/54/39/434495439.db2.gz UDAHNCFYCDELGL-DNNBLBMLSA-N 0 1 318.465 3.231 10 30 DGEEMN C=CCOc1cccc(CN[C@@H](CC(=O)NC)c2ccccc2)c1 ZINC000360769202 434688109 /nfs/dbraw/zinc/68/81/09/434688109.db2.gz AECBPXRTRAERNA-IBGZPJMESA-N 0 1 324.424 3.218 10 30 DGEEMN C=CCCCC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1 ZINC000371884171 434766461 /nfs/dbraw/zinc/76/64/61/434766461.db2.gz NGNIHSZKLFDSIU-UHFFFAOYSA-N 0 1 315.339 3.491 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1N[C@H](C)c1cc(-c2ccccc2)n(C)n1 ZINC000527903490 435017030 /nfs/dbraw/zinc/01/70/30/435017030.db2.gz IMAVRAGPEKAIGM-OGWOLHLISA-N 0 1 311.429 3.471 10 30 DGEEMN C=CCCCCCN(C)CC(=O)Nc1nc2c(s1)CCC2 ZINC000533288874 435224462 /nfs/dbraw/zinc/22/44/62/435224462.db2.gz FQPHVKHJPAMRLA-UHFFFAOYSA-N 0 1 307.463 3.249 10 30 DGEEMN C=CCCCCCNC(=O)NCc1nc2ccc(C)cc2[nH]1 ZINC000568186786 435404611 /nfs/dbraw/zinc/40/46/11/435404611.db2.gz LOZOCGNGOGASTJ-UHFFFAOYSA-N 0 1 300.406 3.417 10 30 DGEEMN C=CC[C@@H](CO)N[C@@H]1CCc2c1c(Br)ccc2F ZINC000186708549 332943397 /nfs/dbraw/zinc/94/33/97/332943397.db2.gz GLCFWWPUELWUFD-TVQRCGJNSA-N 0 1 314.198 3.102 10 30 DGEEMN C=C(C)[C@H](NC(=O)CN1CC[C@H](C)C1)c1ccc(F)c(F)c1 ZINC000580209559 333009751 /nfs/dbraw/zinc/00/97/51/333009751.db2.gz BFBLFURFSAFLHF-SJCJKPOMSA-N 0 1 308.372 3.040 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(C(C)C)CC1 ZINC000505011523 340158755 /nfs/dbraw/zinc/15/87/55/340158755.db2.gz WRVAXYAGBTXXPS-UHFFFAOYSA-N 0 1 301.434 3.363 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C ZINC000184989801 526715092 /nfs/dbraw/zinc/71/50/92/526715092.db2.gz FASULZVWMSSTFU-INIZCTEOSA-N 0 1 315.461 3.288 10 30 DGEEMN C=CCOc1ccc(C=C(C)c2nc(C)c(C#N)c(=O)[nH]2)cc1 ZINC000435338400 526830765 /nfs/dbraw/zinc/83/07/65/526830765.db2.gz CRYDSQUUQIIDSW-BENRWUELSA-N 0 1 307.353 3.075 10 30 DGEEMN C=CCOc1ccc(CN[C@@H](CO)c2ccsc2)cc1OC ZINC000349658248 526889299 /nfs/dbraw/zinc/88/92/99/526889299.db2.gz YSCCLTGOTCNEQA-HNNXBMFYSA-N 0 1 319.426 3.145 10 30 DGEEMN C=CCOc1cccnc1C(=O)Nc1ccc2c(C)[nH]nc2c1 ZINC000342140364 526969467 /nfs/dbraw/zinc/96/94/67/526969467.db2.gz QLYGBYMEDZLUGP-UHFFFAOYSA-N 0 1 308.341 3.083 10 30 DGEEMN C=CC[C@H](CO)NCc1cc(Cl)ccc1Br ZINC000184265151 527209533 /nfs/dbraw/zinc/20/95/33/527209533.db2.gz FZCUWMISETZEEH-LLVKDONJSA-N 0 1 304.615 3.129 10 30 DGEEMN CCCCCCCCC(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1 ZINC000173556238 528120407 /nfs/dbraw/zinc/12/04/07/528120407.db2.gz NXHVORCDWDSYGP-AWEZNQCLSA-N 0 1 322.453 3.018 10 30 DGEEMN CCc1nnc(SCc2cc(Cl)ccc2OCC#N)[nH]1 ZINC000735230642 574692122 /nfs/dbraw/zinc/69/21/22/574692122.db2.gz NRUQREQRRMVREY-UHFFFAOYSA-N 0 1 308.794 3.215 10 30 DGEEMN CCc1n[nH]c(SCc2cc(Cl)ccc2OCC#N)n1 ZINC000735230642 574692123 /nfs/dbraw/zinc/69/21/23/574692123.db2.gz NRUQREQRRMVREY-UHFFFAOYSA-N 0 1 308.794 3.215 10 30 DGEEMN Cc1nnc([C@H]2CCCN(Cc3ccc(F)c(C#N)c3)[C@H]2C)o1 ZINC000886082500 627100440 /nfs/dbraw/zinc/10/04/40/627100440.db2.gz HTGMSIFYAXIECA-NHYWBVRUSA-N 0 1 314.364 3.157 10 30 DGEEMN C=C(C)CN(Cc1ccc(CO)o1)C1CC(OC(C)(C)C)C1 ZINC000450985076 660470282 /nfs/dbraw/zinc/47/02/82/660470282.db2.gz ZQBBBNIXNNNIGF-UHFFFAOYSA-N 0 1 307.434 3.496 10 30 DGEEMN C=C(Br)CN(C)[C@H]1CCN(Cc2ccccc2)C1 ZINC000309921142 656104477 /nfs/dbraw/zinc/10/44/77/656104477.db2.gz QVRMZPWRBDDSEJ-HNNXBMFYSA-N 0 1 309.251 3.101 10 30 DGEEMN COc1cnccc1[C@H](C)NCc1ccc(O[C@@H](C)C#N)cc1 ZINC000189547670 661981480 /nfs/dbraw/zinc/98/14/80/661981480.db2.gz GXGDLABQEQYHGU-KBPBESRZSA-N 0 1 311.385 3.232 10 30 DGEEMN C[C@@H]1C[C@@H](CC(=O)C(C#N)C(=O)N2CCCC2)CC(C)(C)C1 ZINC000245402626 662232351 /nfs/dbraw/zinc/23/23/51/662232351.db2.gz IUHBRGKCZZRHBH-ILXRZTDVSA-N 0 1 304.434 3.170 10 30 DGEEMN N#CC(C(=O)NC1CCCCC1)C(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000246519682 662263359 /nfs/dbraw/zinc/26/33/59/662263359.db2.gz HQZWIWOBFPEJTR-BBWFWOEESA-N 0 1 316.445 3.361 10 30 DGEEMN C=C(Cl)CNCc1ccc(I)cc1 ZINC000167888202 1082909632 /nfs/dbraw/zinc/90/96/32/1082909632.db2.gz PHTBHCLUHLXAQS-UHFFFAOYSA-N 0 1 307.562 3.133 10 30 DGEEMN COc1cccc([C@@H]2C[C@H]2C(=O)Nc2cc(C#N)ccc2O)c1 ZINC000176393266 1087723238 /nfs/dbraw/zinc/72/32/38/1087723238.db2.gz GMMWCHFKQFPCCE-LSDHHAIUSA-N 0 1 308.337 3.015 10 30 DGEEMN N#CCCCCN1CCN(Cc2nc(-c3ccccc3)co2)CC1 ZINC000105868934 432019582 /nfs/dbraw/zinc/01/95/82/432019582.db2.gz GVJUGZKARARVGR-UHFFFAOYSA-N 0 1 324.428 3.153 10 30 DGEEMN C=CCN(CCc1c(C)noc1C)Cc1cccc([N+](=O)[O-])c1 ZINC000165048865 432053680 /nfs/dbraw/zinc/05/36/80/432053680.db2.gz QNZNTURLRMGQHW-UHFFFAOYSA-N 0 1 315.373 3.430 10 30 DGEEMN CN1CC[C@H](NC(=O)C2(C#N)CCCCC2)[C@@H]1c1ccccc1 ZINC000180176343 432080451 /nfs/dbraw/zinc/08/04/51/432080451.db2.gz NUNKYHZDOSAMBT-IRXDYDNUSA-N 0 1 311.429 3.022 10 30 DGEEMN CCN(C(=O)[C@H]1CCCc2[nH]ncc21)[C@H](C)c1ccc(C#N)cc1 ZINC000134714516 432084510 /nfs/dbraw/zinc/08/45/10/432084510.db2.gz AXDOHJAMPWVCJC-CJNGLKHVSA-N 0 1 322.412 3.311 10 30 DGEEMN COc1c(C)cc(C=C(C)c2nc(C)c(C#N)c(=O)[nH]2)cc1C ZINC000435338494 238294436 /nfs/dbraw/zinc/29/44/36/238294436.db2.gz FPNKSMQEFZHCMK-WQLSENKSSA-N 0 1 309.369 3.136 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)[C@H](C)Oc3ccccc3C#N)ccc12 ZINC000091827370 193113206 /nfs/dbraw/zinc/11/32/06/193113206.db2.gz LCMCBDWTNLDEAN-LBPRGKRZSA-N 0 1 320.352 3.149 10 30 DGEEMN N#Cc1ccc(CN2CCC(c3c[nH]c4ncccc34)CC2)o1 ZINC000091955231 193133075 /nfs/dbraw/zinc/13/30/75/193133075.db2.gz XKBMPSLHDQBOPW-UHFFFAOYSA-N 0 1 306.369 3.407 10 30 DGEEMN C=CCC[C@@H](O)CN1CCN([C@@H](C)c2ccccc2Cl)CC1 ZINC000472744002 244313319 /nfs/dbraw/zinc/31/33/19/244313319.db2.gz CMCGOCPNXIQKPT-JKSUJKDBSA-N 0 1 322.880 3.346 10 30 DGEEMN COc1ccc(OC)c([C@@H](C)NCc2ccc(C#N)s2)c1 ZINC000135671541 432132535 /nfs/dbraw/zinc/13/25/35/432132535.db2.gz VXNNLRJEBSTYKJ-LLVKDONJSA-N 0 1 302.399 3.488 10 30 DGEEMN C=CCCC1(CNC(=O)[C@H]2CCCc3[nH]ncc32)CCCC1 ZINC000617417342 400385192 /nfs/dbraw/zinc/38/51/92/400385192.db2.gz VLWANEHTPAJLLC-AWEZNQCLSA-N 0 1 301.434 3.472 10 30 DGEEMN C=C(C)COc1cc(C[N@@H+](C)[C@@H](CO)CC(C)C)ccc1OC ZINC000579892911 400344253 /nfs/dbraw/zinc/34/42/53/400344253.db2.gz JSIHNHHKYUUXDB-QGZVFWFLSA-N 0 1 321.461 3.489 10 30 DGEEMN C[C@H](NCc1ccc([S@@](C)=O)cc1)c1ccc(C#N)cc1F ZINC000611589262 400427942 /nfs/dbraw/zinc/42/79/42/400427942.db2.gz WANSITKRKBWAQX-AMXDTQDGSA-N 0 1 316.401 3.286 10 30 DGEEMN Cc1nc([C@H](Nc2cccc(F)c2C#N)c2ccccc2)n[nH]1 ZINC000057840310 401031477 /nfs/dbraw/zinc/03/14/77/401031477.db2.gz IXBDCDQIFFMLMP-MRXNPFEDSA-N 0 1 307.332 3.325 10 30 DGEEMN C=CC[C@@H]1CCN(Cc2nc(Cc3cccc(F)c3)no2)C1 ZINC000625701681 401186337 /nfs/dbraw/zinc/18/63/37/401186337.db2.gz LMYUJZPISUFXPW-CYBMUJFWSA-N 0 1 301.365 3.198 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)c2cccc(Br)c2O)C1 ZINC000628489598 401607071 /nfs/dbraw/zinc/60/70/71/401607071.db2.gz AUIHSXBTQYCZDW-JTQLQIEISA-N 0 1 310.191 3.193 10 30 DGEEMN Cn1cc(CN2CC[C@@H](Oc3cccc(Cl)c3)C2)cc1C#N ZINC000191408653 165248899 /nfs/dbraw/zinc/24/88/99/165248899.db2.gz QSXWYTMKUHJPBL-QGZVFWFLSA-N 0 1 315.804 3.203 10 30 DGEEMN N#Cc1cc(C(=O)Nc2ccc3nc(C4CCC4)[nH]c3c2)ccn1 ZINC000193038706 165314655 /nfs/dbraw/zinc/31/46/55/165314655.db2.gz BLRLKKWDWAWQSD-UHFFFAOYSA-N 0 1 317.352 3.349 10 30 DGEEMN Cc1ccnc(C2CCN(Cc3ccc(C#N)c(F)c3)CC2)n1 ZINC000365269926 287116434 /nfs/dbraw/zinc/11/64/34/287116434.db2.gz FAUFMZBILIJZEN-UHFFFAOYSA-N 0 1 310.376 3.175 10 30 DGEEMN C[C@@H]1CCCCN1C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329185131 287256778 /nfs/dbraw/zinc/25/67/78/287256778.db2.gz AKDRBKAPNWOANM-ZIAGYGMSSA-N 0 1 318.465 3.284 10 30 DGEEMN C[C@H](NCc1cccnc1-n1cccn1)c1ccc(C#N)cc1F ZINC000358567825 267185434 /nfs/dbraw/zinc/18/54/34/267185434.db2.gz JUSJQDQXHWLFPI-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN Cc1csc(NC2CCN(Cc3ccc(C#N)cc3)CC2)n1 ZINC000371189170 267551241 /nfs/dbraw/zinc/55/12/41/267551241.db2.gz QNBUSHHEVLVAQM-UHFFFAOYSA-N 0 1 312.442 3.400 10 30 DGEEMN N#Cc1csc(CNCCc2ccc(Br)cc2)n1 ZINC000352838302 268320133 /nfs/dbraw/zinc/32/01/33/268320133.db2.gz MBDIVRVEAKMWHB-UHFFFAOYSA-N 0 1 322.231 3.110 10 30 DGEEMN C=CCCC[N@H+](C)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000076735508 431562831 /nfs/dbraw/zinc/56/28/31/431562831.db2.gz PHLIWVJIKUCCRL-UHFFFAOYSA-N 0 1 302.334 3.043 10 30 DGEEMN C=CCCCN(C)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000076735508 431562838 /nfs/dbraw/zinc/56/28/38/431562838.db2.gz PHLIWVJIKUCCRL-UHFFFAOYSA-N 0 1 302.334 3.043 10 30 DGEEMN C=CCC[C@@H](O)C[N@H+](Cc1cccc(OC)c1OC)C(C)C ZINC000036031991 431833388 /nfs/dbraw/zinc/83/33/88/431833388.db2.gz HPCBAUDFCWJDCK-MRXNPFEDSA-N 0 1 307.434 3.241 10 30 DGEEMN CC(C)n1cnnc1[C@@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000192118647 432333107 /nfs/dbraw/zinc/33/31/07/432333107.db2.gz SUASVBUVCPQVIX-GOSISDBHSA-N 0 1 308.429 3.090 10 30 DGEEMN C[C@@H]1C[C@@H](O)C[C@H](C)N1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000249044489 432334910 /nfs/dbraw/zinc/33/49/10/432334910.db2.gz NLAMYFXOEMGNTC-YWVIFJGQSA-N 0 1 311.347 3.291 10 30 DGEEMN C=C(Cl)COc1ccc([C@H](C)NCc2ccnn2C)cc1 ZINC000152214954 432313250 /nfs/dbraw/zinc/31/32/50/432313250.db2.gz QMAFNVBOBHXKEZ-ZDUSSCGKSA-N 0 1 305.809 3.402 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@@H](C)c1ccc(Cl)s1 ZINC000193112119 432450005 /nfs/dbraw/zinc/45/00/05/432450005.db2.gz YKXICQNWVYLMBJ-NSHDSACASA-N 0 1 300.855 3.477 10 30 DGEEMN COc1ccc(CSc2nc(C(C)(C)C)n[nH]2)cc1C#N ZINC000162254233 432816791 /nfs/dbraw/zinc/81/67/91/432816791.db2.gz IUAXZYJSLBUEBE-UHFFFAOYSA-N 0 1 302.403 3.275 10 30 DGEEMN COc1ccc(CSc2n[nH]c(C(C)(C)C)n2)cc1C#N ZINC000162254233 432816792 /nfs/dbraw/zinc/81/67/92/432816792.db2.gz IUAXZYJSLBUEBE-UHFFFAOYSA-N 0 1 302.403 3.275 10 30 DGEEMN C=CCc1cccc(C(C)C)c1NC(=O)NCCc1nc[nH]n1 ZINC000276405548 432805195 /nfs/dbraw/zinc/80/51/95/432805195.db2.gz LHFCGVKQONETNK-UHFFFAOYSA-N 0 1 313.405 3.021 10 30 DGEEMN C=CCCCNC(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@H]1C ZINC000448031745 433354907 /nfs/dbraw/zinc/35/49/07/433354907.db2.gz RVJATJHLMSUIHN-IAGOWNOFSA-N 0 1 315.461 3.257 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)O[C@]3(CCO[C@H]3C)C2)cc1 ZINC000448377200 433405494 /nfs/dbraw/zinc/40/54/94/433405494.db2.gz RGWQWYGVLKCYBN-TXPKVOOTSA-N 0 1 317.429 3.020 10 30 DGEEMN C#CC[C@H](Cc1ccccc1)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000285185868 433919497 /nfs/dbraw/zinc/91/94/97/433919497.db2.gz ROKYIGYARQYMMQ-UXHICEINSA-N 0 1 320.436 3.040 10 30 DGEEMN C=CCC[C@H](NC(=O)N[C@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000378071174 434068627 /nfs/dbraw/zinc/06/86/27/434068627.db2.gz LPUVDXYJWNAYKU-HOTGVXAUSA-N 0 1 324.428 3.274 10 30 DGEEMN Cc1cn2c(n1)[C@H](CNC([O-])=[NH+][C@@H]1CCc3ccccc31)CCC2 ZINC000328659426 434296845 /nfs/dbraw/zinc/29/68/45/434296845.db2.gz SSZWDQPLKRNEDU-DOTOQJQBSA-N 0 1 324.428 3.260 10 30 DGEEMN C=CCN(CC1CCCCC1)C(=O)N[C@@H]1CCc2nc[nH]c2C1 ZINC000366144924 434345254 /nfs/dbraw/zinc/34/52/54/434345254.db2.gz TWSXABBZULCOSK-OAHLLOKOSA-N 0 1 316.449 3.045 10 30 DGEEMN C[C@H](NCc1ccc(NC(N)=O)cc1)c1ccc(C#N)cc1F ZINC000358599168 434398893 /nfs/dbraw/zinc/39/88/93/434398893.db2.gz ZHINEVXNVFGBBN-NSHDSACASA-N 0 1 312.348 3.039 10 30 DGEEMN CC#CCN1CCC([C@@H]2C(=O)Nc3cc(Cl)ccc32)CC1 ZINC000369620791 434600071 /nfs/dbraw/zinc/60/00/71/434600071.db2.gz HIYUFKGTXMKWBW-INIZCTEOSA-N 0 1 302.805 3.111 10 30 DGEEMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)Nc1ccc(CC#N)cc1)C2 ZINC000370159788 434610161 /nfs/dbraw/zinc/61/01/61/434610161.db2.gz GYFGZPLBBHBWJQ-AWEZNQCLSA-N 0 1 322.412 3.343 10 30 DGEEMN C=CCOc1cccc(CNCc2c3c(nn2C)CCCC3)c1 ZINC000361060329 434784078 /nfs/dbraw/zinc/78/40/78/434784078.db2.gz LMGOAMNSQLBAFG-UHFFFAOYSA-N 0 1 311.429 3.154 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1nc2ccc(C)cc2s1 ZINC000554819175 434948225 /nfs/dbraw/zinc/94/82/25/434948225.db2.gz UWVUJVJDIWHGTI-UHFFFAOYSA-N 0 1 303.431 3.441 10 30 DGEEMN C=C(C)Cn1c(C2CCCC2)nnc1N1CCN(CCC)CC1 ZINC000558993461 435118806 /nfs/dbraw/zinc/11/88/06/435118806.db2.gz NJXGXRQXGQCOJI-UHFFFAOYSA-N 0 1 317.481 3.044 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CC[C@@](C)(c2ccc(F)cc2)C1 ZINC000483411903 435517516 /nfs/dbraw/zinc/51/75/16/435517516.db2.gz RPZXQSFVGAYREH-LJQANCHMSA-N 0 1 318.436 3.214 10 30 DGEEMN N#Cc1cnccc1N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000551898799 435857710 /nfs/dbraw/zinc/85/77/10/435857710.db2.gz BQLLYHFCMSHDPR-SNVBAGLBSA-N 0 1 321.306 3.079 10 30 DGEEMN N#Cc1cnccc1N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000551898795 435858606 /nfs/dbraw/zinc/85/86/06/435858606.db2.gz BQLLYHFCMSHDPR-JTQLQIEISA-N 0 1 321.306 3.079 10 30 DGEEMN N#Cc1cccc(CN2CCC(C3CCOCC3)CC2)c1F ZINC000552828237 314625338 /nfs/dbraw/zinc/62/53/38/314625338.db2.gz LOPCAUKIQFSEGG-UHFFFAOYSA-N 0 1 302.393 3.336 10 30 DGEEMN COc1cccc(F)c1[C@H](C)NCCOc1ccccc1C#N ZINC000179938106 323217767 /nfs/dbraw/zinc/21/77/67/323217767.db2.gz JWMGQYKLUIBPIS-ZDUSSCGKSA-N 0 1 314.360 3.436 10 30 DGEEMN C=CCNC(=O)CN[C@@H](c1ccccc1)c1ccc(C)cc1C ZINC000181161849 332186862 /nfs/dbraw/zinc/18/68/62/332186862.db2.gz KKLMSQBXVYMXJS-FQEVSTJZSA-N 0 1 308.425 3.285 10 30 DGEEMN CCN(C[C@H](C)C#N)C(=O)c1cc(-c2ccc(C)cc2C)[nH]n1 ZINC000188389968 333365220 /nfs/dbraw/zinc/36/52/20/333365220.db2.gz GPILFDGRUGPKNJ-CYBMUJFWSA-N 0 1 310.401 3.315 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(C)[C@@H](C)[C@H]1C ZINC000505038683 340159646 /nfs/dbraw/zinc/15/96/46/340159646.db2.gz LAYJDZRFQAMSCS-LSDHHAIUSA-N 0 1 301.434 3.362 10 30 DGEEMN Cc1cc(C)n2c(CN[C@H](CCC#N)c3ccccc3)cnc2n1 ZINC000130390085 341020650 /nfs/dbraw/zinc/02/06/50/341020650.db2.gz VAJMQEZYLJGLQS-GOSISDBHSA-N 0 1 319.412 3.481 10 30 DGEEMN C=CCN(CCc1ccco1)Cc1cnc2ccc(C#N)cn12 ZINC000352929881 526327772 /nfs/dbraw/zinc/32/77/72/526327772.db2.gz IUDYSLMFAMOTCE-UHFFFAOYSA-N 0 1 306.369 3.030 10 30 DGEEMN C=CCNC(=O)[C@H](C)N1CCC([C@H](F)c2ccccc2F)CC1 ZINC000352542981 526632770 /nfs/dbraw/zinc/63/27/70/526632770.db2.gz ASJWEJPMSNLXCE-GUYCJALGSA-N 0 1 322.399 3.239 10 30 DGEEMN C=CCNC(=O)[C@H](C)N1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000127737668 526633109 /nfs/dbraw/zinc/63/31/09/526633109.db2.gz RTVQBKQHTQTRDY-UONOGXRCSA-N 0 1 321.490 3.137 10 30 DGEEMN C=C(C)COc1cc(CN2CCOCC3(CC3)C2)ccc1OC ZINC000341559456 526660405 /nfs/dbraw/zinc/66/04/05/526660405.db2.gz GLSZGWOICBJWFK-UHFFFAOYSA-N 0 1 317.429 3.263 10 30 DGEEMN C=CC[C@H](CO)[NH2+][C@H](CC)c1cc(Br)ccc1[O-] ZINC000186402477 527210788 /nfs/dbraw/zinc/21/07/88/527210788.db2.gz LEKXSYQNEBUWHA-DGCLKSJQSA-N 0 1 314.223 3.132 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000340757139 527274476 /nfs/dbraw/zinc/27/44/76/527274476.db2.gz XNDSNAVPYHIOEL-HNNXBMFYSA-N 0 1 304.409 3.328 10 30 DGEEMN C=CCCN(C)Cc1nc2cc(C(=O)OCC)ccc2n1CC ZINC000343703082 527322964 /nfs/dbraw/zinc/32/29/64/527322964.db2.gz ZGLJRGWTJDORLS-UHFFFAOYSA-N 0 1 315.417 3.241 10 30 DGEEMN C=CCCOCCNc1nccc2cc(OC)c(OC)cc21 ZINC000318568336 546463202 /nfs/dbraw/zinc/46/32/02/546463202.db2.gz BBUALETXWBUSJI-UHFFFAOYSA-N 0 1 302.374 3.257 10 30 DGEEMN Cc1sc2[nH]cnc(=NN=Cc3cnn4ccccc34)c2c1C ZINC000729636123 575257848 /nfs/dbraw/zinc/25/78/48/575257848.db2.gz VQXLVVFTQYQLQW-UHFFFAOYSA-N 0 1 322.397 3.402 10 30 DGEEMN CC(=O)[C@@H](C)CCCCC(=O)C(C#N)C(=O)Nc1ccccc1 ZINC000122820869 622412876 /nfs/dbraw/zinc/41/28/76/622412876.db2.gz TXKSUZKOPQYDGU-BBRMVZONSA-N 0 1 314.385 3.119 10 30 DGEEMN Cc1nnc([C@H]2CCCN(Cc3cc(C#N)ccc3F)[C@H]2C)o1 ZINC000886078120 627100023 /nfs/dbraw/zinc/10/00/23/627100023.db2.gz LZEVYWRUVASQCW-NHYWBVRUSA-N 0 1 314.364 3.157 10 30 DGEEMN C#C[C@H](CC)NCc1cccc2c1N(C(=O)OC(C)(C)C)CC2 ZINC000229899306 655961877 /nfs/dbraw/zinc/96/18/77/655961877.db2.gz TZKSLNOUEIRJPO-MRXNPFEDSA-N 0 1 314.429 3.486 10 30 DGEEMN CCCCCCCS(=O)(=O)Nc1cc(-c2ccncc2)[nH]n1 ZINC000194798289 656204934 /nfs/dbraw/zinc/20/49/34/656204934.db2.gz UTMIDCPXMFAKBS-UHFFFAOYSA-N 0 1 322.434 3.184 10 30 DGEEMN COc1cnccc1[C@@H](C)NCc1ccc(O[C@H](C)C#N)cc1 ZINC000189547737 661981277 /nfs/dbraw/zinc/98/12/77/661981277.db2.gz GXGDLABQEQYHGU-ZIAGYGMSSA-N 0 1 311.385 3.232 10 30 DGEEMN CCc1cccc2c(CC(=O)Nc3cc(C#N)ccc3O)c[nH]c21 ZINC000176393376 1087723425 /nfs/dbraw/zinc/72/34/25/1087723425.db2.gz CJMLWXCYOVSSJE-UHFFFAOYSA-N 0 1 319.364 3.489 10 30 DGEEMN C=CCC[C@@H](CN1CCSCC1)Oc1cc(CC)nc(C)n1 ZINC000072475997 191177086 /nfs/dbraw/zinc/17/70/86/191177086.db2.gz IYMSDOFXBAGMQM-INIZCTEOSA-N 0 1 321.490 3.110 10 30 DGEEMN CC(C)[C@@H](NCc1ccc(C#N)o1)c1ccc2c(c1)OCCO2 ZINC000174247486 198309848 /nfs/dbraw/zinc/30/98/48/198309848.db2.gz KGEYKWRYLJBGPE-GOSISDBHSA-N 0 1 312.369 3.409 10 30 DGEEMN N#Cc1ccc(CNC[C@H]2CCCC[N@@H+]2Cc2ccccc2)o1 ZINC000174322045 198318858 /nfs/dbraw/zinc/31/88/58/198318858.db2.gz YGUCCPPZWKGKPA-QGZVFWFLSA-N 0 1 309.413 3.296 10 30 DGEEMN CCCCc1nc2ccc(NC(=O)c3cc(C#N)cn3C)cc2[nH]1 ZINC000081051374 192221284 /nfs/dbraw/zinc/22/12/84/192221284.db2.gz YDJLCIUFFAFGCH-UHFFFAOYSA-N 0 1 321.384 3.368 10 30 DGEEMN N#Cc1cccc(OCCCOc2ccccc2-c2nnc[nH]2)c1 ZINC000165359211 432055636 /nfs/dbraw/zinc/05/56/36/432055636.db2.gz FBEFHPLPPXDJJA-UHFFFAOYSA-N 0 1 320.352 3.191 10 30 DGEEMN Cc1cccc(OCCN(C)Cc2cnc3ccc(C#N)cn23)c1 ZINC000179771954 432070586 /nfs/dbraw/zinc/07/05/86/432070586.db2.gz HRJSKVKGXQTPKH-UHFFFAOYSA-N 0 1 320.396 3.025 10 30 DGEEMN CN(CCOc1ccccc1C#N)Cc1ccc(Cl)nc1 ZINC000170988317 432092825 /nfs/dbraw/zinc/09/28/25/432092825.db2.gz OKDCVDWCBRSJBU-UHFFFAOYSA-N 0 1 301.777 3.117 10 30 DGEEMN C[C@H](NCc1cccnc1-n1cccn1)c1ccc(C#N)s1 ZINC000181474611 432130849 /nfs/dbraw/zinc/13/08/49/432130849.db2.gz XASPGSMEBYFLNI-LBPRGKRZSA-N 0 1 309.398 3.051 10 30 DGEEMN CCC1S/C(=N\N=C\c2ccc(C(C)(C)C)cc2)NC1=O ZINC000059434422 184138506 /nfs/dbraw/zinc/13/85/06/184138506.db2.gz IUDKVGLPCOIFCH-VZWMTCDZSA-N 0 1 303.431 3.316 10 30 DGEEMN C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(CN(C)C)nc1 ZINC000617042507 400290937 /nfs/dbraw/zinc/29/09/37/400290937.db2.gz SFWCCXUTAYOMCP-PBHICJAKSA-N 0 1 301.434 3.008 10 30 DGEEMN C=CCN1CC[C@H](N(C)CCc2ccc(C(C)(C)C)cc2)C1=O ZINC000580984155 400349497 /nfs/dbraw/zinc/34/94/97/400349497.db2.gz IRRYUZFUVJNXSC-SFHVURJKSA-N 0 1 314.473 3.245 10 30 DGEEMN C[C@H](NCc1ccc([S@](C)=O)cc1)c1ccc(C#N)cc1F ZINC000611589271 400427754 /nfs/dbraw/zinc/42/77/54/400427754.db2.gz WANSITKRKBWAQX-YTEVENLXSA-N 0 1 316.401 3.286 10 30 DGEEMN C=CCCC(C)(C)CNC(=O)c1c(C)n[nH]c1C(F)(F)F ZINC000633964277 401168345 /nfs/dbraw/zinc/16/83/45/401168345.db2.gz JCYWDFNULAHPDN-UHFFFAOYSA-N 0 1 303.328 3.459 10 30 DGEEMN C=CC[C@@H]1CCN(Cc2nc3sc(C)c(C)c3c(N)n2)C1 ZINC000625703803 401188368 /nfs/dbraw/zinc/18/83/68/401188368.db2.gz SSKUUQYWBGCCSB-GFCCVEGCSA-N 0 1 302.447 3.288 10 30 DGEEMN C=C1CC(C)(C(=O)NC[C@H](c2ccc(C)o2)N2CCCC2)C1 ZINC000630885702 401346973 /nfs/dbraw/zinc/34/69/73/401346973.db2.gz TWNANFJMUCMKPB-OAHLLOKOSA-N 0 1 302.418 3.197 10 30 DGEEMN C=CCOc1ccc(CN[C@@H]2CCCn3nccc32)cc1OC ZINC000631301342 401448486 /nfs/dbraw/zinc/44/84/86/401448486.db2.gz PZHWOIZTTIJKLL-OAHLLOKOSA-N 0 1 313.401 3.081 10 30 DGEEMN C=CCOCCNCc1cccc(F)c1OCC(F)(F)F ZINC000623487656 401530002 /nfs/dbraw/zinc/53/00/02/401530002.db2.gz LRDXGQRILMQCDV-UHFFFAOYSA-N 0 1 307.287 3.059 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)NC[C@H](c2ccco2)N2CCCC2)C1 ZINC000623342922 401494973 /nfs/dbraw/zinc/49/49/73/401494973.db2.gz VJIWTKYDZRCALX-HZPDHXFCSA-N 0 1 317.433 3.024 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)c2cc(-c3ccc(OC)cc3)[nH]n2)C1 ZINC000628489164 401607311 /nfs/dbraw/zinc/60/73/11/401607311.db2.gz QJSCTGVRIWGVQO-ZDUSSCGKSA-N 0 1 311.385 3.124 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@@H](C)c1ccc(C)c(F)c1 ZINC000126688129 545924013 /nfs/dbraw/zinc/92/40/13/545924013.db2.gz DSYLMEVQYAXYNL-GJZGRUSLSA-N 0 1 304.409 3.374 10 30 DGEEMN N#Cc1cc(CN2CC[C@H](n3cnc4c3CCCC4)C2)ccc1F ZINC000299753756 229399690 /nfs/dbraw/zinc/39/96/90/229399690.db2.gz ZFUIZGPHJOLNDX-INIZCTEOSA-N 0 1 324.403 3.220 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCCC[C@@H]2c2ccnn2C)cc1 ZINC000376672857 229593340 /nfs/dbraw/zinc/59/33/40/229593340.db2.gz OZWZHVYPBIDTMH-DNVCBOLYSA-N 0 1 324.428 3.438 10 30 DGEEMN COc1ccc([C@@H](C)NCc2cccc(C#N)c2)cc1NC(C)=O ZINC000151388561 432242353 /nfs/dbraw/zinc/24/23/53/432242353.db2.gz HUHPFPKVTDWRBL-CYBMUJFWSA-N 0 1 323.396 3.376 10 30 DGEEMN O[C@@]12CCCC[C@@H]1CN(CC#Cc1cccc(Cl)c1)CC2 ZINC000157185267 275056330 /nfs/dbraw/zinc/05/63/30/275056330.db2.gz YDGKDRVOZGEVNR-SJLPKXTDSA-N 0 1 303.833 3.319 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCCC1(C)C)C2 ZINC000329256154 277270535 /nfs/dbraw/zinc/27/05/35/277270535.db2.gz DNQOKJYXMGTJGZ-ZDUSSCGKSA-N 0 1 318.465 3.284 10 30 DGEEMN C=CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000070742996 431259011 /nfs/dbraw/zinc/25/90/11/431259011.db2.gz LUOAPPLGHDSADS-NXEZZACHSA-N 0 1 301.217 3.335 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)Nc1cc(C(=O)OC)ccc1C ZINC000076734387 431561119 /nfs/dbraw/zinc/56/11/19/431561119.db2.gz PEJNRLVPFZJLMH-AWEZNQCLSA-N 0 1 318.417 3.007 10 30 DGEEMN COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc1 ZINC000014726226 431595803 /nfs/dbraw/zinc/59/58/03/431595803.db2.gz YROJPKUFDFWHAO-VMPITWQZSA-N 0 1 300.310 3.011 10 30 biogenic,in-vitro DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@H](C)c1ccc(OC)c(F)c1 ZINC000078691256 431696735 /nfs/dbraw/zinc/69/67/35/431696735.db2.gz NJEBLHOUIDMLJR-ZIAGYGMSSA-N 0 1 320.408 3.074 10 30 DGEEMN C=CCOc1cccc(CN2CCC[C@H](NC(=O)CCC)C2)c1 ZINC000124269033 431887670 /nfs/dbraw/zinc/88/76/70/431887670.db2.gz VEWKNXXZMFJCQZ-KRWDZBQOSA-N 0 1 316.445 3.132 10 30 DGEEMN COc1cccc(F)c1[C@@H](C)NCCOc1ccc(C#N)cc1 ZINC000090107037 431889884 /nfs/dbraw/zinc/88/98/84/431889884.db2.gz YEPZUTFKIGVNRF-CYBMUJFWSA-N 0 1 314.360 3.436 10 30 DGEEMN Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccc(C#N)c(F)c1 ZINC000192009049 432321174 /nfs/dbraw/zinc/32/11/74/432321174.db2.gz LWWHDYIVCXDFSU-QGZVFWFLSA-N 0 1 312.392 3.385 10 30 DGEEMN C(#Cc1ccccc1)CN1CCC(OC[C@@H]2CCCCO2)CC1 ZINC000192061499 432328886 /nfs/dbraw/zinc/32/88/86/432328886.db2.gz ZSDYPERDNFMGJE-FQEVSTJZSA-N 0 1 313.441 3.088 10 30 DGEEMN C(#Cc1ccccc1)CN(C[C@@H]1CCCO1)[C@@H]1CCSC1 ZINC000192134542 432335572 /nfs/dbraw/zinc/33/55/72/432335572.db2.gz YDOTZKIUXLOLKY-MSOLQXFVSA-N 0 1 301.455 3.025 10 30 DGEEMN N#C[C@@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2)C[C@H]1c1ccccc1 ZINC000263407107 432541380 /nfs/dbraw/zinc/54/13/80/432541380.db2.gz KHOGDMPBGROHSU-MSOLQXFVSA-N 0 1 306.365 3.124 10 30 DGEEMN N#C[C@@H]1C[N@H+](Cc2ccc(C(=O)[O-])cc2)C[C@H]1c1ccccc1 ZINC000263407107 432541383 /nfs/dbraw/zinc/54/13/83/432541383.db2.gz KHOGDMPBGROHSU-MSOLQXFVSA-N 0 1 306.365 3.124 10 30 DGEEMN Cc1nc([C@@H]2CCCN2C[C@H](O)c2ccc(C#N)cc2)cs1 ZINC000189784164 432818677 /nfs/dbraw/zinc/81/86/77/432818677.db2.gz NRHDSDYHZZXGGU-IRXDYDNUSA-N 0 1 313.426 3.194 10 30 DGEEMN C=CC[C@@H](CC)NC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000337565554 433243609 /nfs/dbraw/zinc/24/36/09/433243609.db2.gz QDBFKMHOLAFGMF-SNVBAGLBSA-N 0 1 322.206 3.410 10 30 DGEEMN C=C[C@H](CC(=O)N1CCC(c2cnc[nH]2)CC1)c1ccccc1 ZINC000361785595 433390478 /nfs/dbraw/zinc/39/04/78/433390478.db2.gz BSKKIPLIJPSPEU-OAHLLOKOSA-N 0 1 309.413 3.476 10 30 DGEEMN C=C[C@@H](CC(=O)N1CCC(c2cnc[nH]2)CC1)c1ccccc1 ZINC000361785594 433391029 /nfs/dbraw/zinc/39/10/29/433391029.db2.gz BSKKIPLIJPSPEU-HNNXBMFYSA-N 0 1 309.413 3.476 10 30 DGEEMN C[C@@H]1CN(CCCNc2cc(C#N)nc3ccccc32)C[C@H](C)O1 ZINC000301339918 433513287 /nfs/dbraw/zinc/51/32/87/433513287.db2.gz HZCFAKHRMJEZNU-GASCZTMLSA-N 0 1 324.428 3.018 10 30 DGEEMN C=CCOc1cccc(C[NH2+]Cc2nc(C)c(C(=O)[O-])s2)c1 ZINC000426702471 433562683 /nfs/dbraw/zinc/56/26/83/433562683.db2.gz BLPKDBDOPWIXPS-UHFFFAOYSA-N 0 1 318.398 3.004 10 30 DGEEMN CCCCO[C@@H](C)C(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328622570 434291904 /nfs/dbraw/zinc/29/19/04/434291904.db2.gz IMECHOOBCIWSMM-XIRDDKMYSA-N 0 1 319.449 3.236 10 30 DGEEMN C[C@@H](NCc1ccc(-n2cncn2)cc1)c1ccc(C#N)cc1F ZINC000358561268 434395666 /nfs/dbraw/zinc/39/56/66/434395666.db2.gz GERSXSBXKFNPNS-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NC[C@H]1CC1(C)C)C2 ZINC000329471065 434416716 /nfs/dbraw/zinc/41/67/16/434416716.db2.gz ZGGMPLARVRRFBD-OLZOCXBDSA-N 0 1 318.465 3.045 10 30 DGEEMN C[C@H]1[C@H](C)[N@@H+](C)CCN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000408148050 434546473 /nfs/dbraw/zinc/54/64/73/434546473.db2.gz KERKPBVLMXOBFN-KBPBESRZSA-N 0 1 314.433 3.044 10 30 DGEEMN C[C@H]1[C@H](C)N(C(=O)Nc2ccc(C(C)(C)C#N)cc2)CCN1C ZINC000408148050 434546480 /nfs/dbraw/zinc/54/64/80/434546480.db2.gz KERKPBVLMXOBFN-KBPBESRZSA-N 0 1 314.433 3.044 10 30 DGEEMN CC1CC(C#N)(C(=O)Nc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 ZINC000533506429 435239650 /nfs/dbraw/zinc/23/96/50/435239650.db2.gz HVPBPTCYENRWGH-UHFFFAOYSA-N 0 1 322.290 3.460 10 30 DGEEMN C=C[C@@](C)(CCOC)c1nc(-c2cc3nc[nH]c3c(C)c2)no1 ZINC000570316302 435608793 /nfs/dbraw/zinc/60/87/93/435608793.db2.gz OACYUFCAZIJGHV-KRWDZBQOSA-N 0 1 312.373 3.402 10 30 DGEEMN CC[C@@H]1CN(c2ccncc2C#N)CCN1Cc1ccccc1 ZINC000547834842 435650764 /nfs/dbraw/zinc/65/07/64/435650764.db2.gz BMUXJLYMJJWPNP-GOSISDBHSA-N 0 1 306.413 3.054 10 30 DGEEMN N#Cc1cccc(CC(=O)Nc2cc(F)cc(Cl)c2O)c1 ZINC000548106637 314422430 /nfs/dbraw/zinc/42/24/30/314422430.db2.gz XJGODZKRRRAXLW-UHFFFAOYSA-N 0 1 304.708 3.238 10 30 DGEEMN COc1cc(C#N)ccc1CN[C@H](C)c1ccc2c(c1)OCO2 ZINC000182286972 323290929 /nfs/dbraw/zinc/29/09/29/323290929.db2.gz MWPRXQNSUHDGGX-GFCCVEGCSA-N 0 1 310.353 3.146 10 30 DGEEMN CC[C@@H](NCCC(=O)Nc1ccc(C#N)cc1)c1nccs1 ZINC000185047153 323379369 /nfs/dbraw/zinc/37/93/69/323379369.db2.gz JYBQHLAOZICLEX-CQSZACIVSA-N 0 1 314.414 3.084 10 30 DGEEMN C=CCCCCCNC(=O)NC[C@H](c1ccsc1)N(C)C ZINC000519638327 335884185 /nfs/dbraw/zinc/88/41/85/335884185.db2.gz AZSAIMAUNLQTIS-OAHLLOKOSA-N 0 1 309.479 3.396 10 30 DGEEMN CC(C)[C@](C)(C#N)NC(=O)CN[C@H](C)c1cccc(Cl)c1 ZINC000007018419 340127857 /nfs/dbraw/zinc/12/78/57/340127857.db2.gz JLXBPLZDTAZHNW-WBMJQRKESA-N 0 1 307.825 3.045 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(CC2CC2)CC1 ZINC000505016547 340158836 /nfs/dbraw/zinc/15/88/36/340158836.db2.gz IYQVOINSWNZCKL-UHFFFAOYSA-N 0 1 313.445 3.365 10 30 DGEEMN C=CCNC(=O)CN1CCCCC[C@H]1/C=C\c1cccs1 ZINC000543988872 341065396 /nfs/dbraw/zinc/06/53/96/341065396.db2.gz KNBCWOMZMFSZSM-KVPUOBJLSA-N 0 1 304.459 3.308 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc(Br)cc1 ZINC000076734984 341213249 /nfs/dbraw/zinc/21/32/49/341213249.db2.gz JAWOKGYMZREVSI-UHFFFAOYSA-N 0 1 311.223 3.286 10 30 DGEEMN Cc1cccc2nc(CCC(=O)NC3(C#N)CCCCC3)[nH]c21 ZINC000175983759 534770714 /nfs/dbraw/zinc/77/07/14/534770714.db2.gz LVBNDGMMSPBEHS-UHFFFAOYSA-N 0 1 310.401 3.147 10 30 DGEEMN C=C(C)CCN1CCC[C@H]1C(=O)Nc1cc(C)ccc1OC ZINC000351874373 526444047 /nfs/dbraw/zinc/44/40/47/526444047.db2.gz ITLKGALWUMJHOX-INIZCTEOSA-N 0 1 302.418 3.373 10 30 DGEEMN C=CCOc1ccc(CN(CCCO)Cc2ccccn2)cc1 ZINC000349320464 526862593 /nfs/dbraw/zinc/86/25/93/526862593.db2.gz VQWBVAAVBULOFU-UHFFFAOYSA-N 0 1 312.413 3.031 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000340757140 527248987 /nfs/dbraw/zinc/24/89/87/527248987.db2.gz XNDSNAVPYHIOEL-OAHLLOKOSA-N 0 1 304.409 3.328 10 30 DGEEMN CCCCCCCCC(=O)N1CCO[C@@H](c2n[nH]c(CC)n2)C1 ZINC000173556248 528120324 /nfs/dbraw/zinc/12/03/24/528120324.db2.gz NXHVORCDWDSYGP-CQSZACIVSA-N 0 1 322.453 3.018 10 30 DGEEMN CCCCCN(CCS(=O)(=O)c1cccc(C#N)c1)C(C)C ZINC000156652319 528180915 /nfs/dbraw/zinc/18/09/15/528180915.db2.gz XLJKHZWRXFKIQB-UHFFFAOYSA-N 0 1 322.474 3.233 10 30 DGEEMN C#CCN1CCC[C@H]1COC(=O)C1(c2cccc(C)c2)CCC1 ZINC000729808428 575263460 /nfs/dbraw/zinc/26/34/60/575263460.db2.gz BNOYFVYOYMGZCN-SFHVURJKSA-N 0 1 311.425 3.058 10 30 DGEEMN Cc1ccc([N-]N=C2C(=O)Nc3c2cccc3C(F)(F)F)[nH+]c1 ZINC000727260171 576116720 /nfs/dbraw/zinc/11/67/20/576116720.db2.gz RMMVTBPJEFTBGP-UHFFFAOYSA-N 0 1 320.274 3.177 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000121098376 622130742 /nfs/dbraw/zinc/13/07/42/622130742.db2.gz VZLSBHUDFDWVPD-UHFFFAOYSA-N 0 1 311.769 3.085 10 30 DGEEMN CCCCCCNC(=O)C(C#N)C(=O)C1CCC(F)(F)CC1 ZINC000136406901 627071373 /nfs/dbraw/zinc/07/13/73/627071373.db2.gz MEERDEUUBYMQBI-CYBMUJFWSA-N 0 1 314.376 3.217 10 30 DGEEMN N#CC(C(=O)CCCCCc1cccs1)C(=O)N1CCCC1 ZINC000109184281 632086211 /nfs/dbraw/zinc/08/62/11/632086211.db2.gz FCFBGBQBSZPLJK-HNNXBMFYSA-N 0 1 318.442 3.182 10 30 DGEEMN C=C[C@](C)(CCOC)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000187594292 655552012 /nfs/dbraw/zinc/55/20/12/655552012.db2.gz HRNYCDDIPPUNMZ-IEBWSBKVSA-N 0 1 317.429 3.033 10 30 DGEEMN CCCCCCCN1CCN([C@H](C)C(=O)NC2CCCC2)CC1 ZINC000157901561 661869454 /nfs/dbraw/zinc/86/94/54/661869454.db2.gz JRGIWQWBVQRJIS-QGZVFWFLSA-N 0 1 323.525 3.022 10 30 DGEEMN COc1cnccc1[C@@H](C)N[C@@H](C)c1ccc(OCC#N)cc1 ZINC000188777016 661944542 /nfs/dbraw/zinc/94/45/42/661944542.db2.gz VDWBZGFHSZLLFZ-UONOGXRCSA-N 0 1 311.385 3.404 10 30 DGEEMN C#CCN(CCCS(=O)(=O)c1cccc(C)c1)C1CCCC1 ZINC000155338206 685097307 /nfs/dbraw/zinc/09/73/07/685097307.db2.gz CYDXBXOSEPEXNE-UHFFFAOYSA-N 0 1 319.470 3.037 10 30 DGEEMN C=CCC1(C(=O)N2CCC[C@H](c3nc[nH]n3)C2)CCCCC1 ZINC000450048033 1176215999 /nfs/dbraw/zinc/21/59/99/1176215999.db2.gz NHABKPGKIPRXGR-AWEZNQCLSA-N 0 1 302.422 3.037 10 30 DGEEMN Cc1[nH]nc(CNc2cc(Br)c(C#N)cc2F)c1C ZINC000716492087 1084507021 /nfs/dbraw/zinc/50/70/21/1084507021.db2.gz BPAJOKHKDJPHMV-UHFFFAOYSA-N 0 1 323.169 3.412 10 30 DGEEMN COc1cccc([C@H]2C[C@H]2C(=O)Nc2cc(C#N)ccc2O)c1 ZINC000176393279 1087723267 /nfs/dbraw/zinc/72/32/67/1087723267.db2.gz GMMWCHFKQFPCCE-HUUCEWRRSA-N 0 1 308.337 3.015 10 30 DGEEMN CCCCCCNC(=O)[C@H]1CCCN(Cc2ccc(C#N)o2)C1 ZINC000092704849 185334159 /nfs/dbraw/zinc/33/41/59/185334159.db2.gz TZVHNVWULLQBCF-HNNXBMFYSA-N 0 1 317.433 3.060 10 30 DGEEMN C#CCCOc1ccc(CN2CCC[C@@H]2c2cnn(C)c2)cc1 ZINC000131906627 432041288 /nfs/dbraw/zinc/04/12/88/432041288.db2.gz RJZDCGNDLOGUMF-LJQANCHMSA-N 0 1 309.413 3.159 10 30 DGEEMN Cc1nc([C@H](N[C@@H](C)c2ccc(C#N)s2)c2ccccc2)n[nH]1 ZINC000134874651 432087778 /nfs/dbraw/zinc/08/77/78/432087778.db2.gz PHOZNRDFZOIDCK-MEDUHNTESA-N 0 1 323.425 3.487 10 30 DGEEMN C[C@@H](NCCOc1ccc(C#N)cc1)c1nc2ccccc2n1C ZINC000091376304 193049379 /nfs/dbraw/zinc/04/93/79/193049379.db2.gz WGCNUBHIHLFBGS-CQSZACIVSA-N 0 1 320.396 3.175 10 30 DGEEMN COc1cc(OC)cc([C@H]2CCN(Cc3ccc(C#N)o3)C2)c1 ZINC000093837994 193314849 /nfs/dbraw/zinc/31/48/49/193314849.db2.gz NCCAGNZJFBCEEI-ZDUSSCGKSA-N 0 1 312.369 3.158 10 30 DGEEMN CCOCCN1CC[N@H+]([C@H](C)c2cccc(C#N)c2)C[C@@H]1CC ZINC000249264329 285065231 /nfs/dbraw/zinc/06/52/31/285065231.db2.gz IMOYDXHVQMQJGL-APWZRJJASA-N 0 1 315.461 3.052 10 30 DGEEMN C=C(C)COc1cc(CN[C@@H](C)c2cn[nH]c2)ccc1OC ZINC000270143529 208204913 /nfs/dbraw/zinc/20/49/13/208204913.db2.gz BJIQVVZATSIVPH-ZDUSSCGKSA-N 0 1 301.390 3.224 10 30 DGEEMN Cc1nc2c(s1)CCC[C@@H]2CNC(=O)Nc1cccnc1 ZINC000328626327 400182569 /nfs/dbraw/zinc/18/25/69/400182569.db2.gz LOHWMQQGZHXNQQ-LLVKDONJSA-N 0 1 302.403 3.293 10 30 DGEEMN CN(CC(=O)NCc1ccc(C#N)cc1)C(C)(C)c1ccccc1 ZINC000585754743 400138003 /nfs/dbraw/zinc/13/80/03/400138003.db2.gz YTLPUGQCTYMKGC-UHFFFAOYSA-N 0 1 321.424 3.042 10 30 DGEEMN C[C@@H](NCc1ccc([S@@](C)=O)cc1)c1ccc(C#N)cc1F ZINC000611589268 400428300 /nfs/dbraw/zinc/42/83/00/400428300.db2.gz WANSITKRKBWAQX-VERVWZFWSA-N 0 1 316.401 3.286 10 30 DGEEMN C[C@@]1(C#N)CCCN(C(=O)c2cc(C3CCCCC3)[nH]n2)C1 ZINC000612242655 400512690 /nfs/dbraw/zinc/51/26/90/400512690.db2.gz RGALZDLLUPUMHB-KRWDZBQOSA-N 0 1 300.406 3.223 10 30 DGEEMN C=CC[C@H](C)NC(=O)c1n[nH]c2ccc(Br)cc21 ZINC000172323193 400820596 /nfs/dbraw/zinc/82/05/96/400820596.db2.gz HJLYHZAJPDYXLL-QMMMGPOBSA-N 0 1 308.179 3.020 10 30 DGEEMN C=CC[C@@H]1N(C(=O)[C@H]2CCc3[nH]cnc3C2)CCCC1(C)C ZINC000614054925 400831589 /nfs/dbraw/zinc/83/15/89/400831589.db2.gz IACIMMUFEZCNJH-BBRMVZONSA-N 0 1 301.434 3.108 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(-c2ccc(OC)cc2)[nH]n1 ZINC000620306694 401051792 /nfs/dbraw/zinc/05/17/92/401051792.db2.gz NGQZDPUBADIQDQ-GASCZTMLSA-N 0 1 323.396 3.409 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@H](c1ccccn1)C1CCC1 ZINC000625784015 401216927 /nfs/dbraw/zinc/21/69/27/401216927.db2.gz BTXBTVAXWNPVFB-QAPCUYQASA-N 0 1 315.461 3.326 10 30 DGEEMN C=C1CC(C)(C(=O)NC[C@@H](c2ccc(C)o2)N2CCCC2)C1 ZINC000630885701 401346959 /nfs/dbraw/zinc/34/69/59/401346959.db2.gz TWNANFJMUCMKPB-HNNXBMFYSA-N 0 1 302.418 3.197 10 30 DGEEMN C=CCCn1cc(CN[C@H]2C[C@H](Sc3ccccc3)C2)nn1 ZINC000631252417 401438167 /nfs/dbraw/zinc/43/81/67/401438167.db2.gz VYXFCGPQPWUTIM-CZIWCDLHSA-N 0 1 314.458 3.267 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)NC[C@@H](c2ccc(F)cc2)N(C)C)C1 ZINC000623630256 401558870 /nfs/dbraw/zinc/55/88/70/401558870.db2.gz ABLZFPIGMUMTBM-YOEHRIQHSA-N 0 1 319.424 3.036 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NC[C@H](c1cccs1)N(C)C ZINC000624470043 401663452 /nfs/dbraw/zinc/66/34/52/401663452.db2.gz LLTSEDFPMAAOEP-CYBMUJFWSA-N 0 1 309.479 3.252 10 30 DGEEMN COc1ccc(CN[C@H]2CCOc3c(C)cccc32)cc1C#N ZINC000188945575 165143074 /nfs/dbraw/zinc/14/30/74/165143074.db2.gz YEGZWMDQGYWRJC-KRWDZBQOSA-N 0 1 308.381 3.489 10 30 DGEEMN C=CCC[C@H](O)CN1C[C@@H](c2cc(C)ccc2C)OC[C@H]1C ZINC000247383458 432226437 /nfs/dbraw/zinc/22/64/37/432226437.db2.gz LGLYGZSKFRAOEI-AOIWGVFYSA-N 0 1 303.446 3.392 10 30 DGEEMN Clc1cccc(C#CCN2CCCC[C@@H]2c2nnc[nH]2)c1 ZINC000182734624 432222448 /nfs/dbraw/zinc/22/24/48/432222448.db2.gz HYWHNURNENSCPZ-OAHLLOKOSA-N 0 1 300.793 3.037 10 30 DGEEMN C[C@@H](NC(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000358096869 229356654 /nfs/dbraw/zinc/35/66/54/229356654.db2.gz MLMSFUSHVNMECE-KCJUWKMLSA-N 0 1 319.817 3.472 10 30 DGEEMN C[C@H](N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc(C#N)cc1F ZINC000358560220 270004051 /nfs/dbraw/zinc/00/40/51/270004051.db2.gz QJUGEUHUVDFRFU-DZGCQCFKSA-N 0 1 323.371 3.153 10 30 DGEEMN CC1(C)CCCN(C(=O)c2[nH]nc3ccc(Cl)cc32)[C@@H]1C#N ZINC000288569258 276104962 /nfs/dbraw/zinc/10/49/62/276104962.db2.gz WJCFTZLQUKSDEY-CYBMUJFWSA-N 0 1 316.792 3.371 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1 ZINC000076734261 431560878 /nfs/dbraw/zinc/56/08/78/431560878.db2.gz WNLMSCTVKLNJAN-CYBMUJFWSA-N 0 1 310.388 3.382 10 30 DGEEMN C=CCCCN(C)Cc1nc(-c2ccc(OC)cc2OC)no1 ZINC000077176922 431571300 /nfs/dbraw/zinc/57/13/00/431571300.db2.gz LANMWXPUTGDXJI-UHFFFAOYSA-N 0 1 317.389 3.152 10 30 DGEEMN C#CCOc1ccc(C[N@@H+]2CCC[C@H]2c2c(C)nn(C)c2C)cc1 ZINC000122786026 431844194 /nfs/dbraw/zinc/84/41/94/431844194.db2.gz CSEMBJLATBYBPC-IBGZPJMESA-N 0 1 323.440 3.386 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@H](C)c1ccc(C)c(F)c1 ZINC000126688377 431956205 /nfs/dbraw/zinc/95/62/05/431956205.db2.gz DSYLMEVQYAXYNL-HUUCEWRRSA-N 0 1 304.409 3.374 10 30 DGEEMN N#Cc1ccc(CN2CC[C@@H](CNc3ccccn3)C2)cc1F ZINC000192034394 432325294 /nfs/dbraw/zinc/32/52/94/432325294.db2.gz HHQSDWMVLREFJI-HNNXBMFYSA-N 0 1 310.376 3.026 10 30 DGEEMN CC(C)c1[nH]ncc1C(=O)Nc1cccc(OCCCC#N)c1 ZINC000193437105 432474825 /nfs/dbraw/zinc/47/48/25/432474825.db2.gz BTUCUPUZSCQDBJ-UHFFFAOYSA-N 0 1 312.373 3.468 10 30 DGEEMN C[C@H](NCC(=O)N(CCC#N)c1ccccc1)c1cccs1 ZINC000195485299 432624717 /nfs/dbraw/zinc/62/47/17/432624717.db2.gz CLCUOEYTUZSRPY-AWEZNQCLSA-N 0 1 313.426 3.346 10 30 DGEEMN CC(C)CN1Cc2cccc(NC(=O)c3cc(C#N)cn3C)c2C1 ZINC000158296791 432641248 /nfs/dbraw/zinc/64/12/48/432641248.db2.gz ZABRPWIUKIQNQO-UHFFFAOYSA-N 0 1 322.412 3.121 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000245735965 432859933 /nfs/dbraw/zinc/85/99/33/432859933.db2.gz KSXOVUMSJICXDJ-KDOFPFPSSA-N 0 1 310.401 3.428 10 30 DGEEMN C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N[C@H]1CCCc2cn[nH]c21 ZINC000330065745 432891310 /nfs/dbraw/zinc/89/13/10/432891310.db2.gz DGDYAMOSGCMQAQ-XFBWCDHKSA-N 0 1 310.401 3.224 10 30 DGEEMN [O-]C(=[NH+][C@@H]1C[C@@H]1C1CCCCC1)N1CCC[C@H]1Cn1ccnc1 ZINC000330285911 432902204 /nfs/dbraw/zinc/90/22/04/432902204.db2.gz ZKHXFCYEXTXYRZ-GVDBMIGSSA-N 0 1 316.449 3.230 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@@H](C)c1ccccc1OC ZINC000298059276 433043764 /nfs/dbraw/zinc/04/37/64/433043764.db2.gz DWXUUGYSQDZDSB-LSDHHAIUSA-N 0 1 304.434 3.159 10 30 DGEEMN C=CCOc1cccc(CN[C@@H](c2nnc[nH]2)c2ccccc2)c1 ZINC000372919661 433062053 /nfs/dbraw/zinc/06/20/53/433062053.db2.gz DGHZNHQYVAKTFF-GOSISDBHSA-N 0 1 320.396 3.249 10 30 DGEEMN C#CCCCCC(=O)N1CCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 ZINC000374991600 433326813 /nfs/dbraw/zinc/32/68/13/433326813.db2.gz YMTTYJWPJRJTMX-MRXNPFEDSA-N 0 1 322.412 3.329 10 30 DGEEMN C#CCCCCC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000374991600 433326824 /nfs/dbraw/zinc/32/68/24/433326824.db2.gz YMTTYJWPJRJTMX-MRXNPFEDSA-N 0 1 322.412 3.329 10 30 DGEEMN C=C(C)COc1cc(CNc2nccn2CC)ccc1OC ZINC000414296180 433522055 /nfs/dbraw/zinc/52/20/55/433522055.db2.gz GLRAFQDIIAVMDM-UHFFFAOYSA-N 0 1 301.390 3.479 10 30 DGEEMN C=CC(C)(C)C(=O)NC[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000448809607 433562521 /nfs/dbraw/zinc/56/25/21/433562521.db2.gz JSJQQENAEGAIFY-KRWDZBQOSA-N 0 1 300.446 3.370 10 30 DGEEMN C=CCC1(NC(=O)c2ccc(CN(C)C)nc2)CCCCC1 ZINC000456361266 433619773 /nfs/dbraw/zinc/61/97/73/433619773.db2.gz FMXNDEORNKCOBI-UHFFFAOYSA-N 0 1 301.434 3.152 10 30 DGEEMN C=CCSc1ccccc1C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000362397733 433690413 /nfs/dbraw/zinc/69/04/13/433690413.db2.gz RYLRPQRTLCEURS-LBPRGKRZSA-N 0 1 315.442 3.357 10 30 DGEEMN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)Nc1cccc(C#N)c1)C2 ZINC000376629108 433790730 /nfs/dbraw/zinc/79/07/30/433790730.db2.gz VCCVIDMBRWNREJ-CYBMUJFWSA-N 0 1 308.385 3.148 10 30 DGEEMN CC(C)CN1Cc2cccc(NC(=O)c3ccc(C#N)n3C)c2C1 ZINC000450182296 434016554 /nfs/dbraw/zinc/01/65/54/434016554.db2.gz ZPTGNBWOFZTIIG-UHFFFAOYSA-N 0 1 322.412 3.121 10 30 DGEEMN C=C(C)CN(Cc1ccccc1)C(=O)N[C@@H]1CCc2nc[nH]c2C1 ZINC000378057218 434071553 /nfs/dbraw/zinc/07/15/53/434071553.db2.gz KCLJUYAGSNUSED-MRXNPFEDSA-N 0 1 324.428 3.055 10 30 DGEEMN C=CCC[C@@H](NCc1ncn(Cc2cccc(F)c2)n1)C1CC1 ZINC000437094481 434215124 /nfs/dbraw/zinc/21/51/24/434215124.db2.gz KMHQZKCQAPQWCG-QGZVFWFLSA-N 0 1 314.408 3.300 10 30 DGEEMN O=C(N[C@@H]1CCCc2cc(F)ccc21)[C@@H]1CCc2[nH]nnc2C1 ZINC000328946838 434333246 /nfs/dbraw/zinc/33/32/46/434333246.db2.gz BGMREFGRXGFDNG-BXUZGUMPSA-N 0 1 314.364 3.083 10 30 DGEEMN O=C(N[C@@H]1CCCc2cc(F)ccc21)[C@@H]1CCc2nn[nH]c2C1 ZINC000328946838 434333257 /nfs/dbraw/zinc/33/32/57/434333257.db2.gz BGMREFGRXGFDNG-BXUZGUMPSA-N 0 1 314.364 3.083 10 30 DGEEMN Cc1cscc1C(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000328622654 434291116 /nfs/dbraw/zinc/29/11/16/434291116.db2.gz IPDVDWXEWTXJMW-HOCLYGCPSA-N 0 1 315.442 3.449 10 30 DGEEMN C[C@@H](NCCC(=O)Nc1ccccc1)c1ccc(C#N)cc1F ZINC000358554518 434394432 /nfs/dbraw/zinc/39/44/32/434394432.db2.gz KLMRRXNAJWXFDE-CYBMUJFWSA-N 0 1 311.360 3.377 10 30 DGEEMN CC(C)c1nc([C@@H](C)N[C@H](C)c2ccc(C#N)cc2F)n[nH]1 ZINC000358559902 434397060 /nfs/dbraw/zinc/39/70/60/434397060.db2.gz DWBNAIRLLLDXQL-GHMZBOCLSA-N 0 1 301.369 3.351 10 30 DGEEMN C=CCOc1ccc(CN[C@H](CC(=O)NC)c2ccccc2)cc1 ZINC000360774070 434690624 /nfs/dbraw/zinc/69/06/24/434690624.db2.gz WKBAQEKNFHUWEC-LJQANCHMSA-N 0 1 324.424 3.218 10 30 DGEEMN C=CCN(CCc1cncs1)Cc1cccc([N+](=O)[O-])c1 ZINC000411186996 434741798 /nfs/dbraw/zinc/74/17/98/434741798.db2.gz AKDYVPBRUFOKTD-UHFFFAOYSA-N 0 1 303.387 3.282 10 30 DGEEMN CC#CCN[C@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(Cl)c(F)c1 ZINC000494204464 435194184 /nfs/dbraw/zinc/19/41/84/435194184.db2.gz JTJALHYHFQLOFF-RDJZCZTQSA-N 0 1 322.811 3.142 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)Nc1[nH]c(CCCC)nc1C(=O)OCC ZINC000485669678 435574911 /nfs/dbraw/zinc/57/49/11/435574911.db2.gz PMDDQHSMGCZNEY-GFCCVEGCSA-N 0 1 321.421 3.470 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000539197031 435543282 /nfs/dbraw/zinc/54/32/82/435543282.db2.gz DVIDULANVHAEGY-MRXNPFEDSA-N 0 1 318.436 3.257 10 30 DGEEMN C=C[C@](C)(CCOC)c1nc(-c2cc3nc[nH]c3c(C)c2)no1 ZINC000570316303 435609221 /nfs/dbraw/zinc/60/92/21/435609221.db2.gz OACYUFCAZIJGHV-QGZVFWFLSA-N 0 1 312.373 3.402 10 30 DGEEMN CCN(C[C@@H](C)C#N)C(=O)c1cc(-c2ccc(C)cc2C)[nH]n1 ZINC000188389948 333365253 /nfs/dbraw/zinc/36/52/53/333365253.db2.gz GPILFDGRUGPKNJ-ZDUSSCGKSA-N 0 1 310.401 3.315 10 30 DGEEMN CC1(C#N)CCN(C(=O)c2ccc(Nc3ccncc3)cc2)CC1 ZINC000356983903 336568739 /nfs/dbraw/zinc/56/87/39/336568739.db2.gz WVQYVWYNHSGMDM-UHFFFAOYSA-N 0 1 320.396 3.013 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2cscn2)[C@@H](C)C1 ZINC000459510544 339033357 /nfs/dbraw/zinc/03/33/57/339033357.db2.gz WSUAABZWWYOMQN-KBPBESRZSA-N 0 1 307.463 3.034 10 30 DGEEMN C=CCN(CCCSCC#N)Cc1cccc([N+](=O)[O-])c1 ZINC000074989333 341159073 /nfs/dbraw/zinc/15/90/73/341159073.db2.gz BEQGWYABBFDGKZ-UHFFFAOYSA-N 0 1 305.403 3.230 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1NCc1ncc(-c2ccc(OC)cc2)o1 ZINC000577818083 341939314 /nfs/dbraw/zinc/93/93/14/341939314.db2.gz OZLSEKZPBAZMPX-CVEARBPZSA-N 0 1 314.385 3.173 10 30 DGEEMN Cc1oc(NC(=O)[C@H](C)N2CC[C@H](C)C[C@H](C)C2)c(C#N)c1C ZINC000127498913 534548961 /nfs/dbraw/zinc/54/89/61/534548961.db2.gz ZOSDOVHKKIOZEN-OBJOEFQTSA-N 0 1 317.433 3.463 10 30 DGEEMN N#Cc1ccc(CN(Cc2ccccc2O)C[C@@H]2CCCO2)o1 ZINC000160180814 526610277 /nfs/dbraw/zinc/61/02/77/526610277.db2.gz VRSZXBLFVZLVJA-INIZCTEOSA-N 0 1 312.369 3.038 10 30 DGEEMN C=CCNC(=O)[C@H](C)N1CCC([C@@H](F)c2ccccc2F)CC1 ZINC000352542982 526632838 /nfs/dbraw/zinc/63/28/38/526632838.db2.gz ASJWEJPMSNLXCE-SUMWQHHRSA-N 0 1 322.399 3.239 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)NC[C@@H](c1ccc(C)o1)N1CCCC1 ZINC000185396469 526711088 /nfs/dbraw/zinc/71/10/88/526711088.db2.gz ITFJLQKQOLKZDU-HOCLYGCPSA-N 0 1 304.434 3.443 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)N[C@H]1CCN(Cc2ccccn2)C[C@H]1C ZINC000185590417 526713965 /nfs/dbraw/zinc/71/39/65/526713965.db2.gz VTVNPHWGFHOGTG-JZXOWHBKSA-N 0 1 315.461 3.011 10 30 DGEEMN C=CCOc1ccc(CN2CCN(C3CC3)CC2)cc1Cl ZINC000349872496 526869733 /nfs/dbraw/zinc/86/97/33/526869733.db2.gz INHXRRHQOLPOSZ-UHFFFAOYSA-N 0 1 306.837 3.185 10 30 DGEEMN C=C1CCN(Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000360053444 526906507 /nfs/dbraw/zinc/90/65/07/526906507.db2.gz KNXITQYLEJUQKE-UHFFFAOYSA-N 0 1 306.207 3.477 10 30 DGEEMN C=CC[C@@H](C)NC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000337506133 527030930 /nfs/dbraw/zinc/03/09/30/527030930.db2.gz OZQRWOMZLXAZOV-MRVPVSSYSA-N 0 1 308.179 3.020 10 30 DGEEMN C=CCCCN(C)CC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000076738135 527192676 /nfs/dbraw/zinc/19/26/76/527192676.db2.gz AMVSLODSFDBFEV-UHFFFAOYSA-N 0 1 313.445 3.448 10 30 DGEEMN C=C[C@H](CC(=O)N1CCCC[C@@H]1c1nnc[nH]1)c1ccccc1 ZINC000181377667 527574312 /nfs/dbraw/zinc/57/43/12/527574312.db2.gz BENAFAAXSWZHQB-GDBMZVCRSA-N 0 1 310.401 3.218 10 30 DGEEMN C[C@@H](NCC#Cc1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000181731343 546160599 /nfs/dbraw/zinc/16/05/99/546160599.db2.gz ZVDGSNCEXXTREX-CQSZACIVSA-N 0 1 311.356 3.299 10 30 DGEEMN C#CCCNC(=O)NC[C@H](c1ccccc1Cl)N(CC)CC ZINC000733639450 574633284 /nfs/dbraw/zinc/63/32/84/574633284.db2.gz DHRDBDUFVMYCCW-MRXNPFEDSA-N 0 1 321.852 3.045 10 30 DGEEMN C#CCOc1ccccc1CNCc1ccc(O)c(Cl)c1 ZINC000734159580 574653406 /nfs/dbraw/zinc/65/34/06/574653406.db2.gz RCTBJMGGUMCJEB-UHFFFAOYSA-N 0 1 301.773 3.347 10 30 DGEEMN CCOC[C@H]1CCCN(Cc2cc(Cl)ccc2OCC#N)C1 ZINC000735311468 574696821 /nfs/dbraw/zinc/69/68/21/574696821.db2.gz QNHVIIJBDJKSCX-AWEZNQCLSA-N 0 1 322.836 3.491 10 30 DGEEMN FC(F)(F)c1ccc(N=NCc2cnn3ccccc23)nc1 ZINC000729632458 575258171 /nfs/dbraw/zinc/25/81/71/575258171.db2.gz AEUSRKNBELVRGG-UHFFFAOYSA-N 0 1 305.263 3.194 10 30 DGEEMN Cc1ccc(NN=Cc2ccc(OC[C@@H]3CCCO3)cc2)nc1 ZINC000727260577 576116787 /nfs/dbraw/zinc/11/67/87/576116787.db2.gz ZKVLMBCSCFMGBB-KRWDZBQOSA-N 0 1 311.385 3.394 10 30 DGEEMN COc1cccc2c1OC/C(=C/c1cc(F)c(O)c(F)c1)C2=O ZINC000255067791 655589448 /nfs/dbraw/zinc/58/94/48/655589448.db2.gz LGRYVIRVJMRAGT-YHYXMXQVSA-N 0 1 318.275 3.338 10 30 DGEEMN COc1cc(/C=C\C(=O)c2ccccc2O)cc2c1OCCO2 ZINC000255071962 655591780 /nfs/dbraw/zinc/59/17/80/655591780.db2.gz DLCORFMFXYWGML-SREVYHEPSA-N 0 1 312.321 3.068 10 30 DGEEMN C[C@@](O)(CN1CCCC(F)(F)CC1)C(F)(F)C(F)(F)F ZINC000724115935 655744249 /nfs/dbraw/zinc/74/42/49/655744249.db2.gz UOOBPYBQNACKDY-MRVPVSSYSA-N 0 1 311.241 3.056 10 30 DGEEMN N#Cc1ccccc1-c1ccc(CNC(=O)C(F)(F)F)cc1 ZINC000180709011 655968104 /nfs/dbraw/zinc/96/81/04/655968104.db2.gz IMQKEJAAGWKJJJ-UHFFFAOYSA-N 0 1 304.271 3.404 10 30 DGEEMN C#CC[C@@H](COC)NCc1cc(Br)ccc1Cl ZINC000716932879 661234080 /nfs/dbraw/zinc/23/40/80/661234080.db2.gz FUVRWPSEMPXEDV-LBPRGKRZSA-N 0 1 316.626 3.230 10 30 DGEEMN C#CC[C@@H](COC)NCc1ccc(Cl)cc1Br ZINC000716937260 661234345 /nfs/dbraw/zinc/23/43/45/661234345.db2.gz UOFXEOMKNIENIK-LBPRGKRZSA-N 0 1 316.626 3.230 10 30 DGEEMN Cc1ccc(CCCC(=O)C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000125202867 656268729 /nfs/dbraw/zinc/26/87/29/656268729.db2.gz QGZBIJCXIHYLCL-INIZCTEOSA-N 0 1 321.380 3.060 10 30 DGEEMN N#Cc1ccc(OCCCOc2ccccc2-c2nnc[nH]2)cc1 ZINC000165358377 658981289 /nfs/dbraw/zinc/98/12/89/658981289.db2.gz AOPZKSHLKDPBKJ-UHFFFAOYSA-N 0 1 320.352 3.191 10 30 DGEEMN CC(C)(C)OC(=O)N(CCN[C@@H]1CCC[C@H]1C#N)C(C)(C)C ZINC000230974031 659361876 /nfs/dbraw/zinc/36/18/76/659361876.db2.gz IOLQSCPJTABZNX-UONOGXRCSA-N 0 1 309.454 3.304 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000076738196 661995802 /nfs/dbraw/zinc/99/58/02/661995802.db2.gz JPJDJRIOLRSLOL-UHFFFAOYSA-N 0 1 311.769 3.085 10 30 DGEEMN N#CC(C(=O)NCc1ccccc1)C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076826180 662001318 /nfs/dbraw/zinc/00/13/18/662001318.db2.gz JKPQXJRCIPFKGJ-SQNIBIBYSA-N 0 1 324.424 3.228 10 30 DGEEMN Oc1ccccc1CN(CC#Cc1ccccc1)C[C@@H]1CCCO1 ZINC000192102151 662087269 /nfs/dbraw/zinc/08/72/69/662087269.db2.gz BLRSTEPOWNZALE-FQEVSTJZSA-N 0 1 321.420 3.425 10 30 DGEEMN CC1=CCN(CCNC(=O)[C@H]2CC(=O)Nc3ccccc32)CC1 ZINC000329184336 1176997117 /nfs/dbraw/zinc/99/71/17/1176997117.db2.gz OGVUKVXLKMCAHC-HNNXBMFYSA-N 0 1 313.401 3.370 10 30 DGEEMN C=CCC[C@H](C(=O)N1CCC[C@H](c2nc[nH]n2)C1)c1ccccc1 ZINC000364464776 1197698855 /nfs/dbraw/zinc/69/88/55/1197698855.db2.gz YXPYTIFMYAFQCH-IRXDYDNUSA-N 0 1 324.428 3.261 10 30 DGEEMN C=CCNC(=O)CNCc1ccc2c(c1)c1ccccc1n2CC ZINC000393851660 1197720435 /nfs/dbraw/zinc/72/04/35/1197720435.db2.gz LXEPJQVPDFFKMR-UHFFFAOYSA-N 0 1 321.424 3.206 10 30 DGEEMN N#Cc1ccc(N[C@H]2CCN(C3CC3)C2)c(F)c1Br ZINC000231845521 1202600305 /nfs/dbraw/zinc/60/03/05/1202600305.db2.gz MWQIJYZVXVUWPT-JTQLQIEISA-N 0 1 324.197 3.108 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CCCSCC1 ZINC000089983316 185274073 /nfs/dbraw/zinc/27/40/73/185274073.db2.gz DWGPAJZSLVVHEZ-AWEZNQCLSA-N 0 1 324.515 3.090 10 30 DGEEMN N#Cc1ccc2ncc(CN3CCC[C@H](c4nccs4)C3)n2c1 ZINC000092788646 185341316 /nfs/dbraw/zinc/34/13/16/185341316.db2.gz BAKFASHITLDZLO-AWEZNQCLSA-N 0 1 323.425 3.042 10 30 DGEEMN Cc1nn(C)c(C)c1[C@@H]1CCCN1CC#Cc1ccc(F)cc1 ZINC000159998915 282265375 /nfs/dbraw/zinc/26/53/75/282265375.db2.gz JJOCYDIQUZHOEL-SFHVURJKSA-N 0 1 311.404 3.365 10 30 DGEEMN C[C@@H](NCc1cn(C)nc1C(F)(F)F)c1cccc(C#N)c1 ZINC000182053676 199380456 /nfs/dbraw/zinc/38/04/56/199380456.db2.gz KMDUOMBLVSDMFU-SNVBAGLBSA-N 0 1 308.307 3.161 10 30 DGEEMN CCn1cc(C2CCN(Cc3ccc(OC)c(C#N)c3)CC2)cn1 ZINC000135020988 432094894 /nfs/dbraw/zinc/09/48/94/432094894.db2.gz FMGWRLJZYTWQOM-UHFFFAOYSA-N 0 1 324.428 3.163 10 30 DGEEMN N=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc(F)cc1 ZINC000017083856 182074680 /nfs/dbraw/zinc/07/46/80/182074680.db2.gz BXEGTQCONUMLGE-UHFFFAOYSA-N 0 1 306.724 3.151 10 30 DGEEMN Cc1cnccc1-n1nc(C(C)C)nc1-c1ccc(C#N)nc1 ZINC000065370975 184330127 /nfs/dbraw/zinc/33/01/27/184330127.db2.gz LKJUHPMZLUHQMP-UHFFFAOYSA-N 0 1 304.357 3.028 10 30 DGEEMN CN(CC(=O)Nc1ccc(C#N)cc1)C(C)(C)c1ccccc1 ZINC000585754479 400138558 /nfs/dbraw/zinc/13/85/58/400138558.db2.gz PNNNPZIVKWXQBY-UHFFFAOYSA-N 0 1 307.397 3.364 10 30 DGEEMN C=CCC1(c2nc(-c3ccc4[nH]cnc4c3)no2)CCOCC1 ZINC000351366681 400249239 /nfs/dbraw/zinc/24/92/39/400249239.db2.gz ZOHMYKUTRVWTNL-UHFFFAOYSA-N 0 1 310.357 3.237 10 30 DGEEMN C=CCOc1ccc(CN2CCC([C@H](C)O)CC2)cc1Cl ZINC000092969267 400217630 /nfs/dbraw/zinc/21/76/30/400217630.db2.gz QZZUQLPCCGPXGI-ZDUSSCGKSA-N 0 1 309.837 3.498 10 30 DGEEMN N#C[C@H](c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1 ZINC000611553351 400419733 /nfs/dbraw/zinc/41/97/33/400419733.db2.gz XGADHVKCXWZMMR-HXUWFJFHSA-N 0 1 323.415 3.251 10 30 DGEEMN C=CCC[C@@H](NC(=O)[C@@H]1CCc2[nH]cnc2C1)c1ccccc1 ZINC000612708097 400590248 /nfs/dbraw/zinc/59/02/48/400590248.db2.gz HMQMYCLVUVWXOP-HZPDHXFCSA-N 0 1 309.413 3.338 10 30 DGEEMN COc1ccc(OC)c(CN[C@H]2CCc3cc(C#N)ccc32)c1 ZINC000618742625 400680329 /nfs/dbraw/zinc/68/03/29/400680329.db2.gz NEAWTUGGISUJPJ-SFHVURJKSA-N 0 1 308.381 3.353 10 30 DGEEMN CCN(CC)Cc1ccc(C(=O)NCC2CCC(C#N)CC2)o1 ZINC000619660249 400880033 /nfs/dbraw/zinc/88/00/33/400880033.db2.gz UOBDLKMFXXJHRC-UHFFFAOYSA-N 0 1 317.433 3.181 10 30 DGEEMN C=CC[C@@H]1N(C(=O)[C@@H]2CCc3[nH]cnc3C2)CCCC1(C)C ZINC000614054928 400832104 /nfs/dbraw/zinc/83/21/04/400832104.db2.gz IACIMMUFEZCNJH-CJNGLKHVSA-N 0 1 301.434 3.108 10 30 DGEEMN C=CCCC[C@@H](C)NC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000180792178 400885370 /nfs/dbraw/zinc/88/53/70/400885370.db2.gz KZJCDYOYWWWWAE-CQSZACIVSA-N 0 1 321.440 3.431 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN(C)[C@H](C)Cc1ccc(C)cc1 ZINC000606447399 400914763 /nfs/dbraw/zinc/91/47/63/400914763.db2.gz GQYVZLVDPAXBRK-QGZVFWFLSA-N 0 1 302.462 3.282 10 30 DGEEMN C=C(C)[C@H](CO)N[C@@H](C)c1cc(F)c(Br)cc1F ZINC000625749917 401201313 /nfs/dbraw/zinc/20/13/13/401201313.db2.gz BMDRDXWVLUZWOL-SDBXPKJASA-N 0 1 320.177 3.315 10 30 DGEEMN C=CCCSCCNCc1c(F)cncc1Br ZINC000594968045 401213075 /nfs/dbraw/zinc/21/30/75/401213075.db2.gz MNCRFZIKQOXIEJ-UHFFFAOYSA-N 0 1 319.243 3.382 10 30 DGEEMN C=C1CC(C)(C(=O)NC[C@H](c2ccc(Cl)cc2)N(C)C)C1 ZINC000631597642 401510287 /nfs/dbraw/zinc/51/02/87/401510287.db2.gz UXOMPCVQGVKWDD-OAHLLOKOSA-N 0 1 306.837 3.415 10 30 DGEEMN C=C(C)COCCNCc1cccc(F)c1OCC(F)(F)F ZINC000623449615 401521840 /nfs/dbraw/zinc/52/18/40/401521840.db2.gz DOXZDJPXDYMYMV-UHFFFAOYSA-N 0 1 321.314 3.449 10 30 DGEEMN C=CC(C)(C)CCNCc1csc(N(C(C)=O)C2CC2)n1 ZINC000623593128 401552330 /nfs/dbraw/zinc/55/23/30/401552330.db2.gz UWKJMXCHEQXMLM-UHFFFAOYSA-N 0 1 307.463 3.350 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000247271111 432218277 /nfs/dbraw/zinc/21/82/77/432218277.db2.gz JXETYRVQAUKDRO-GOEBONIOSA-N 0 1 321.490 3.174 10 30 DGEEMN Oc1c(Cl)cc(Cl)cc1/C=N/[C@@H]1CCCn2ncnc21 ZINC000176449016 228313404 /nfs/dbraw/zinc/31/34/04/228313404.db2.gz XIPYKPPWJGTGJV-OHUUDMDPSA-N 0 1 311.172 3.245 10 30 DGEEMN O=C(N[C@@H]1CCCC[C@@H]1n1cccn1)c1ccc2cncn2c1 ZINC000328796991 228914719 /nfs/dbraw/zinc/91/47/19/228914719.db2.gz DPNPLDJHCCLKQE-CVEARBPZSA-N 0 1 309.373 3.019 10 30 DGEEMN CC(=O)c1cc(F)c(NC(=O)c2sccc2C#N)c(F)c1F ZINC000359427089 270004324 /nfs/dbraw/zinc/00/43/24/270004324.db2.gz PZQQJKGSBKAPAR-UHFFFAOYSA-N 0 1 324.283 3.492 10 30 DGEEMN N#Cc1csc(CNCCCCOCc2ccccc2)n1 ZINC000352856388 268320036 /nfs/dbraw/zinc/32/00/36/268320036.db2.gz WEEDMQOQVZLEDG-UHFFFAOYSA-N 0 1 301.415 3.101 10 30 DGEEMN C[C@H](C(=O)NC1CCCCC1)N1CCC[C@@H](n2cccn2)C1 ZINC000328717890 279180435 /nfs/dbraw/zinc/18/04/35/279180435.db2.gz UULLYKJMNBTREZ-GDBMZVCRSA-N 0 1 304.438 3.198 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N1CCC[C@H]1c1ccc(OC)cc1 ZINC000076738352 431560099 /nfs/dbraw/zinc/56/00/99/431560099.db2.gz NAENJKZJXHOUEJ-SFHVURJKSA-N 0 1 316.445 3.257 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000076736605 431560786 /nfs/dbraw/zinc/56/07/86/431560786.db2.gz WKAPNWOGIAZZIX-LBPRGKRZSA-N 0 1 317.458 3.333 10 30 DGEEMN C=CCCCN(C)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000076736605 431560791 /nfs/dbraw/zinc/56/07/91/431560791.db2.gz WKAPNWOGIAZZIX-LBPRGKRZSA-N 0 1 317.458 3.333 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](c1ccc(C)o1)N1CCCC1 ZINC000076954555 431563992 /nfs/dbraw/zinc/56/39/92/431563992.db2.gz SRZDDCRWFMYXET-MRXNPFEDSA-N 0 1 319.449 3.333 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@H](C)c1ccc(OC)c(F)c1 ZINC000078691250 431696395 /nfs/dbraw/zinc/69/63/95/431696395.db2.gz NJEBLHOUIDMLJR-KGLIPLIRSA-N 0 1 320.408 3.074 10 30 DGEEMN CN(CCC#N)c1ccc(CN2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000091979175 431906399 /nfs/dbraw/zinc/90/63/99/431906399.db2.gz HXPJIAAJNGKBGO-OALUTQOASA-N 0 1 313.445 3.180 10 30 DGEEMN CCN1CCC[C@H](Nc2ccc(C#N)cc2Br)C1 ZINC000213324124 432641097 /nfs/dbraw/zinc/64/10/97/432641097.db2.gz IXFJGNGAZYEGAF-LBPRGKRZSA-N 0 1 308.223 3.217 10 30 DGEEMN C=CCCCNC(=O)N1CCN(Cc2ccccc2)[C@@H](CC)C1 ZINC000448029551 433352062 /nfs/dbraw/zinc/35/20/62/433352062.db2.gz HZSOFGSTEMYGJM-SFHVURJKSA-N 0 1 315.461 3.259 10 30 DGEEMN Cc1ccc2nc(CNC(=O)Nc3ccc(C#N)cc3)[nH]c2c1 ZINC000362568154 433760737 /nfs/dbraw/zinc/76/07/37/433760737.db2.gz RLCWSMFBYDERCF-UHFFFAOYSA-N 0 1 305.341 3.065 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)N(C)C1CCN(CCC(F)(F)F)CC1 ZINC000457063894 433963457 /nfs/dbraw/zinc/96/34/57/433963457.db2.gz FOLSSTUCYSQGKX-CYBMUJFWSA-N 0 1 320.399 3.464 10 30 DGEEMN C=CC1CCN([C@H](C)C(=O)N2CCSc3ccccc32)CC1 ZINC000348196156 434289304 /nfs/dbraw/zinc/28/93/04/434289304.db2.gz XWCLYCPGLQCBGN-CQSZACIVSA-N 0 1 316.470 3.412 10 30 DGEEMN C[C@H](C(=O)NCC1CCCCC1)N1CCC[C@H](n2cccn2)C1 ZINC000328685626 434297347 /nfs/dbraw/zinc/29/73/47/434297347.db2.gz FSEQVJCYWFENAK-WBVHZDCISA-N 0 1 318.465 3.445 10 30 DGEEMN C[C@@H](C(=O)N[C@H]1CCCC[C@H]1C)N1CCC[C@H](n2cccn2)C1 ZINC000328699222 434300142 /nfs/dbraw/zinc/30/01/42/434300142.db2.gz MDNNRBNWYQXURJ-QZWWFDLISA-N 0 1 318.465 3.444 10 30 DGEEMN C[C@@H](N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc(C#N)cc1F ZINC000358560223 434394711 /nfs/dbraw/zinc/39/47/11/434394711.db2.gz QJUGEUHUVDFRFU-UKRRQHHQSA-N 0 1 323.371 3.153 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)N[C@@H]1CCc2nc[nH]c2C1 ZINC000329539891 434430067 /nfs/dbraw/zinc/43/00/67/434430067.db2.gz CQQYSBIVTNPJMZ-IXYNUQLISA-N 0 1 318.465 3.231 10 30 DGEEMN C=CCC[C@@H](NC(=O)N1C[C@H]2CCC[C@@H](C1)N2)c1ccccc1 ZINC000417920146 434549252 /nfs/dbraw/zinc/54/92/52/434549252.db2.gz ZUPKSJOSJUNRCE-FGTMMUONSA-N 0 1 313.445 3.230 10 30 DGEEMN C=CCOc1cccc(NC(=O)c2cc(-c3ccn(C)c3)n[nH]2)c1 ZINC000553036034 434877284 /nfs/dbraw/zinc/87/72/84/434877284.db2.gz YGYVDLDTYJGEMG-UHFFFAOYSA-N 0 1 322.368 3.232 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000538149407 435485776 /nfs/dbraw/zinc/48/57/76/435485776.db2.gz YGDZUFIJVUMFCE-KRWDZBQOSA-N 0 1 300.446 3.498 10 30 DGEEMN C=CCC1(CNC(=O)N2CCC(c3cnc[nH]3)CC2)CCCC1 ZINC000560560100 332359952 /nfs/dbraw/zinc/35/99/52/332359952.db2.gz LLQNAUUHHBEREQ-UHFFFAOYSA-N 0 1 316.449 3.435 10 30 DGEEMN C[C@H](NC(=O)C(C#N)c1nc(-c2ccccc2)cs1)C1CC1 ZINC000358069134 533723154 /nfs/dbraw/zinc/72/31/54/533723154.db2.gz DOYGUEJPMYXRGZ-FZMZJTMJSA-N 0 1 311.410 3.332 10 30 DGEEMN N#C[C@H](C(=O)c1ccn(-c2c(F)cccc2F)n1)c1ccccn1 ZINC000175099878 534740803 /nfs/dbraw/zinc/74/08/03/534740803.db2.gz LXBRACTYFOMGMN-NSHDSACASA-N 0 1 324.290 3.036 10 30 DGEEMN N#CC(C(=O)c1ccn(-c2c(F)cccc2F)n1)c1ccccn1 ZINC000175099878 534740808 /nfs/dbraw/zinc/74/08/08/534740808.db2.gz LXBRACTYFOMGMN-NSHDSACASA-N 0 1 324.290 3.036 10 30 DGEEMN C=CCN1CC[C@@H](N[C@H](C)c2ccc(Cl)c(Cl)c2)C1=O ZINC000337179038 526483630 /nfs/dbraw/zinc/48/36/30/526483630.db2.gz KYCKHHUPINTGGT-QMTHXVAHSA-N 0 1 313.228 3.431 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000181540987 526525960 /nfs/dbraw/zinc/52/59/60/526525960.db2.gz SXQLKRZKWZDSBF-INIZCTEOSA-N 0 1 319.405 3.060 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](CC)O[C@]3(CCOC3)C2)cc1 ZINC000355656671 526873503 /nfs/dbraw/zinc/87/35/03/526873503.db2.gz KIGOOULVSKLTOF-PKOBYXMFSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@@H](CC)O[C@]2(CCOC2)C1 ZINC000355658715 526933892 /nfs/dbraw/zinc/93/38/92/526933892.db2.gz MBAHSFOYENPPPR-IEBWSBKVSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCC(CC=C)C(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000133835424 527029239 /nfs/dbraw/zinc/02/92/39/527029239.db2.gz IGWFNOBLVJHOTM-UHFFFAOYSA-N 0 1 304.409 3.272 10 30 DGEEMN N#C[C@H]1CN(Cn2ccc(=S)c3ccccc32)CCN1C1CC1 ZINC000732673042 574578578 /nfs/dbraw/zinc/57/85/78/574578578.db2.gz SUWHSKYHPKEROI-HNNXBMFYSA-N 0 1 324.453 3.000 10 30 DGEEMN C#CCN1CCC[C@H]1COC(=O)/C=C(\C)c1ccccc1Cl ZINC000729812183 575263923 /nfs/dbraw/zinc/26/39/23/575263923.db2.gz OGJBEKCVIOGCTM-ZQHYZAEZSA-N 0 1 317.816 3.384 10 30 DGEEMN Cc1ccc(N=NC2CCN(Cc3ccc(C#N)cc3)CC2)nc1 ZINC000727260355 576116705 /nfs/dbraw/zinc/11/67/05/576116705.db2.gz VDIQLUQFWPISDN-UHFFFAOYSA-N 0 1 319.412 3.326 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000255044853 655571979 /nfs/dbraw/zinc/57/19/79/655571979.db2.gz JOYXHPUWDBXATE-OTDNITJGSA-N 0 1 303.774 3.390 10 30 DGEEMN Cc1csc([C@H](C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000255044853 655571981 /nfs/dbraw/zinc/57/19/81/655571981.db2.gz JOYXHPUWDBXATE-OTDNITJGSA-N 0 1 303.774 3.390 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)C=Cc3ccccc3C#N)ccc12 ZINC000255319242 655698693 /nfs/dbraw/zinc/69/86/93/655698693.db2.gz PYQFCRREILCVFJ-TWGQIWQCSA-N 0 1 302.337 3.395 10 30 DGEEMN N#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176089295 655733224 /nfs/dbraw/zinc/73/32/24/655733224.db2.gz PEAIPXMDIWGIPS-MCIONIFRSA-N 0 1 302.761 3.033 10 30 DGEEMN CON=Cc1ccc(C(=O)Nc2ccc3c(C)[nH]nc3c2)cc1 ZINC000255519315 655789698 /nfs/dbraw/zinc/78/96/98/655789698.db2.gz PXHXGHYTOBBPGK-UHFFFAOYSA-N 0 1 308.341 3.104 10 30 DGEEMN CCCCC1CCC(C(=O)C(C#N)C(=O)N2CCCC2)CC1 ZINC000124700674 656252154 /nfs/dbraw/zinc/25/21/54/656252154.db2.gz WNQJLAPGHTWNEF-UYSNPLJNSA-N 0 1 304.434 3.314 10 30 DGEEMN C[C@H](NCCOc1ccc(C#N)cc1)c1cccnc1Cl ZINC000090107110 659508046 /nfs/dbraw/zinc/50/80/46/659508046.db2.gz KBLIFHXVRIWJPF-LBPRGKRZSA-N 0 1 301.777 3.336 10 30 DGEEMN N#Cc1ccc(O)c(NC(=O)/C=C/c2ccnc3ccccc23)c1 ZINC000179731155 659939479 /nfs/dbraw/zinc/93/94/79/659939479.db2.gz ZUBHNFYSZQXFHR-SOFGYWHQSA-N 0 1 315.332 3.464 10 30 DGEEMN C=CCc1cc(CNc2ccc3nn[nH]c3c2)cc(OC)c1O ZINC000120494713 1177024374 /nfs/dbraw/zinc/02/43/74/1177024374.db2.gz XZTZUVLZTABSJF-UHFFFAOYSA-N 0 1 310.357 3.013 10 30 DGEEMN C=CCc1cc(CNc2ccc3n[nH]nc3c2)cc(OC)c1O ZINC000120494713 1177024383 /nfs/dbraw/zinc/02/43/83/1177024383.db2.gz XZTZUVLZTABSJF-UHFFFAOYSA-N 0 1 310.357 3.013 10 30 DGEEMN C=CCOc1ccc(CN[C@@H](CO)c2ccccc2)cc1OC ZINC000116345879 1199796655 /nfs/dbraw/zinc/79/66/55/1199796655.db2.gz GTGDQMRKHSUZRZ-KRWDZBQOSA-N 0 1 313.397 3.083 10 30 DGEEMN COc1cccc([C@@H]2C[C@@H]2C(=O)Nc2cc(C#N)ccc2O)c1 ZINC000176393234 1087723085 /nfs/dbraw/zinc/72/30/85/1087723085.db2.gz GMMWCHFKQFPCCE-GJZGRUSLSA-N 0 1 308.337 3.015 10 30 DGEEMN CC[C@H](CC#N)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C12CCC2 ZINC000405307239 1094332052 /nfs/dbraw/zinc/33/20/52/1094332052.db2.gz MVDQFRFRDVAHKD-MCIONIFRSA-N 0 1 307.438 3.104 10 30 DGEEMN CC[C@H](CC#N)N[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C12CCC2 ZINC000405307237 1094332140 /nfs/dbraw/zinc/33/21/40/1094332140.db2.gz MVDQFRFRDVAHKD-HZSPNIEDSA-N 0 1 307.438 3.104 10 30 DGEEMN N#Cc1c(COc2ccccc2-c2nnc[nH]2)cn2ccccc12 ZINC000165350195 432055824 /nfs/dbraw/zinc/05/58/24/432055824.db2.gz KANCZPSCTRVWFD-UHFFFAOYSA-N 0 1 315.336 3.175 10 30 DGEEMN Cc1ccc(NN=C2C(=O)C=Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000100101874 257121369 /nfs/dbraw/zinc/12/13/69/257121369.db2.gz ATXLALDFCMZNHY-HTXNQAPBSA-N 0 1 307.309 3.315 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN(C)[C@@H](C)Cc1ccccc1C ZINC000581864001 400083327 /nfs/dbraw/zinc/08/33/27/400083327.db2.gz ZWIDWFCIABFGRQ-KRWDZBQOSA-N 0 1 302.462 3.282 10 30 DGEEMN Cc1nc2c(s1)CCC[C@H]2CNC([O-])=[NH+]c1ccc(F)cn1 ZINC000328616832 400182611 /nfs/dbraw/zinc/18/26/11/400182611.db2.gz CCOIGJJUJIONNI-JTQLQIEISA-N 0 1 320.393 3.432 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000611372298 400385616 /nfs/dbraw/zinc/38/56/16/400385616.db2.gz ZUYXEFOYFSCXAG-AWEZNQCLSA-N 0 1 314.433 3.290 10 30 DGEEMN C=CCOCCN[C@@H](c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000611559907 400421220 /nfs/dbraw/zinc/42/12/20/400421220.db2.gz KQVPIGWQFHAJGN-SFHVURJKSA-N 0 1 312.369 3.476 10 30 DGEEMN N#Cc1csc(CN2CCC(c3nnc4ccccn43)CC2)c1 ZINC000120929419 400450283 /nfs/dbraw/zinc/45/02/83/400450283.db2.gz GSGYWKWVNVYEOA-UHFFFAOYSA-N 0 1 323.425 3.042 10 30 DGEEMN C=CCC[C@@H](NC(=O)[C@H]1CCc2[nH]cnc2C1)c1ccccc1 ZINC000612708098 400590031 /nfs/dbraw/zinc/59/00/31/400590031.db2.gz HMQMYCLVUVWXOP-JKSUJKDBSA-N 0 1 309.413 3.338 10 30 DGEEMN N#Cc1ccc2c(c1)CC[C@H]2NCc1ccc(-c2cc[nH]n2)o1 ZINC000618967226 400731002 /nfs/dbraw/zinc/73/10/02/400731002.db2.gz VCRSGGDZNGWADP-MRXNPFEDSA-N 0 1 304.353 3.318 10 30 DGEEMN C=CCCCCCN(C)CC(=O)N1CCC(c2ccccc2)=N1 ZINC000606902249 400979121 /nfs/dbraw/zinc/97/91/21/400979121.db2.gz IMERCFMJDXZIDW-UHFFFAOYSA-N 0 1 313.445 3.301 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1NCc1coc(-c2ccccc2F)n1 ZINC000625460884 401134915 /nfs/dbraw/zinc/13/49/15/401134915.db2.gz ZDNOTMBLJLCWKF-CVEARBPZSA-N 0 1 302.349 3.304 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@@H](c1ccccn1)C1CCC1 ZINC000625784144 401216565 /nfs/dbraw/zinc/21/65/65/401216565.db2.gz GZKQMPKLCAEVMU-CRAIPNDOSA-N 0 1 313.445 3.102 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)c2cc(C)n(CCCOC)c2C)C1 ZINC000625702178 401186598 /nfs/dbraw/zinc/18/65/98/401186598.db2.gz DWIQLZWLCCYBOZ-KRWDZBQOSA-N 0 1 318.461 3.222 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)Nc2cc(Cl)ccc2OC)C1 ZINC000625705239 401187909 /nfs/dbraw/zinc/18/79/09/401187909.db2.gz ZDMLCVMFDPMRPU-LBPRGKRZSA-N 0 1 308.809 3.185 10 30 DGEEMN C=CCOc1ccc(CN[C@H]2CCCn3nccc32)cc1OC ZINC000631301341 401448468 /nfs/dbraw/zinc/44/84/68/401448468.db2.gz PZHWOIZTTIJKLL-HNNXBMFYSA-N 0 1 313.401 3.081 10 30 DGEEMN C=CCCn1cc(CNCC2(C(F)(F)F)CCCC2)nn1 ZINC000623788368 401579375 /nfs/dbraw/zinc/57/93/75/401579375.db2.gz YKYITJYIXAUBGZ-UHFFFAOYSA-N 0 1 302.344 3.067 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NC[C@@H](c1cccs1)N(C)C ZINC000624470044 401663505 /nfs/dbraw/zinc/66/35/05/401663505.db2.gz LLTSEDFPMAAOEP-ZDUSSCGKSA-N 0 1 309.479 3.252 10 30 DGEEMN N#Cc1ccc(CSc2nc(-c3cccnc3)n[nH]2)cc1F ZINC000187907033 165105614 /nfs/dbraw/zinc/10/56/14/165105614.db2.gz KWIVMJJVWQBUAJ-UHFFFAOYSA-N 0 1 311.345 3.170 10 30 DGEEMN Cc1ccccc1[C@@H](C)N1CCN(c2ncccc2C#N)CC1 ZINC000158921569 274808961 /nfs/dbraw/zinc/80/89/61/274808961.db2.gz VBNRAUMPHVOXKY-MRXNPFEDSA-N 0 1 306.413 3.145 10 30 DGEEMN C[C@@H](NCC#Cc1ccc(C(F)(F)F)cc1)c1ccnn1C ZINC000193013036 278337292 /nfs/dbraw/zinc/33/72/92/278337292.db2.gz MOEDJBKEOQJZHN-GFCCVEGCSA-N 0 1 307.319 3.141 10 30 DGEEMN C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1nccs1 ZINC000072479538 431336566 /nfs/dbraw/zinc/33/65/66/431336566.db2.gz SESZAAKPZJHYLB-HNNXBMFYSA-N 0 1 303.431 3.384 10 30 DGEEMN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1nccs1 ZINC000072479538 431336573 /nfs/dbraw/zinc/33/65/73/431336573.db2.gz SESZAAKPZJHYLB-HNNXBMFYSA-N 0 1 303.431 3.384 10 30 DGEEMN C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1nccc(C)n1 ZINC000072428780 431337232 /nfs/dbraw/zinc/33/72/32/431337232.db2.gz AYBHYTVCDXATOP-KRWDZBQOSA-N 0 1 312.417 3.026 10 30 DGEEMN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1nccc(C)n1 ZINC000072428780 431337239 /nfs/dbraw/zinc/33/72/39/431337239.db2.gz AYBHYTVCDXATOP-KRWDZBQOSA-N 0 1 312.417 3.026 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@@H](C)c1ccc(F)c(F)c1 ZINC000073716811 431376602 /nfs/dbraw/zinc/37/66/02/431376602.db2.gz OKETVKVKPWZPJE-QWHCGFSZSA-N 0 1 310.388 3.429 10 30 DGEEMN C[C@@H](NCC(=O)Nc1sccc1C#N)c1ccc(F)c(F)c1 ZINC000008248450 431388151 /nfs/dbraw/zinc/38/81/51/431388151.db2.gz FJMVSDHMJUKBRF-SECBINFHSA-N 0 1 321.352 3.187 10 30 DGEEMN C=C(C)CN(CC)CC(=O)N1CCC[C@@H]1c1ccc(OC)cc1 ZINC000114712607 431406229 /nfs/dbraw/zinc/40/62/29/431406229.db2.gz VGVJMUOXBQQWPM-GOSISDBHSA-N 0 1 316.445 3.257 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)N[C@H](C)c1ccccc1OC ZINC000076737841 431562710 /nfs/dbraw/zinc/56/27/10/431562710.db2.gz OZVBIODKITZPGG-HUUCEWRRSA-N 0 1 304.434 3.159 10 30 DGEEMN Cc1ccccc1OCCN(C)Cc1cnc2ccc(C#N)cn12 ZINC000121535073 431800023 /nfs/dbraw/zinc/80/00/23/431800023.db2.gz OHOAJENNQJIAJS-UHFFFAOYSA-N 0 1 320.396 3.025 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@@H]2[C@H](O)C(F)(F)F)cc1 ZINC000123654786 431870368 /nfs/dbraw/zinc/87/03/68/431870368.db2.gz DQMAIBVBARHQRE-CABCVRRESA-N 0 1 315.335 3.139 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@H]2[C@H](O)C(F)(F)F)cc1 ZINC000123655065 431870638 /nfs/dbraw/zinc/87/06/38/431870638.db2.gz DQMAIBVBARHQRE-GJZGRUSLSA-N 0 1 315.335 3.139 10 30 DGEEMN C=CCN(CCO[C@@H]1CCCCO1)Cc1cccc([N+](=O)[O-])c1 ZINC000193046198 432442641 /nfs/dbraw/zinc/44/26/41/432442641.db2.gz MLGIFPMNEXDDHI-QGZVFWFLSA-N 0 1 320.389 3.126 10 30 DGEEMN Cc1nc([C@H](N[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)n[nH]1 ZINC000154164341 432478725 /nfs/dbraw/zinc/47/87/25/432478725.db2.gz BIRPHNZJDVEHCG-SCLBCKFNSA-N 0 1 317.396 3.425 10 30 DGEEMN C=CCNC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000155673938 432568063 /nfs/dbraw/zinc/56/80/63/432568063.db2.gz HAJHFICWJJMJLN-LBPRGKRZSA-N 0 1 317.801 3.373 10 30 DGEEMN C[C@@H](NCC(=O)N(CCC#N)c1ccccc1)c1cccs1 ZINC000195485303 432624832 /nfs/dbraw/zinc/62/48/32/432624832.db2.gz CLCUOEYTUZSRPY-CQSZACIVSA-N 0 1 313.426 3.346 10 30 DGEEMN C=C[C@@](C)(CCOC)C(=O)Nc1cccc2c1CN(C1CC1)C2 ZINC000373689198 433159843 /nfs/dbraw/zinc/15/98/43/433159843.db2.gz ZRLVUHYDVNTTHO-IBGZPJMESA-N 0 1 314.429 3.332 10 30 DGEEMN C=CCN1CC[C@@H](N2CCCC[C@@H]2c2ccc(F)cc2)C1=O ZINC000337194553 433214184 /nfs/dbraw/zinc/21/41/84/433214184.db2.gz VKOQCXYDBBYYKN-IAGOWNOFSA-N 0 1 302.393 3.140 10 30 DGEEMN C=C(C)Cn1c([C@H](C)CC)nnc1N1CCN2CCCC[C@H]2C1 ZINC000338810130 433324007 /nfs/dbraw/zinc/32/40/07/433324007.db2.gz YBUFUHWCFAGHDX-CVEARBPZSA-N 0 1 317.481 3.042 10 30 DGEEMN Cn1c(C#N)ccc1C(=O)Nc1ccc2nc(C3CCC3)[nH]c2c1 ZINC000448845472 433580222 /nfs/dbraw/zinc/58/02/22/433580222.db2.gz QBULLHLNTYDEPA-UHFFFAOYSA-N 0 1 319.368 3.293 10 30 DGEEMN CN(C)Cc1ccc(CNc2snc(Cl)c2C#N)cc1F ZINC000301892092 433779409 /nfs/dbraw/zinc/77/94/09/433779409.db2.gz RSCRICMCJRPPEB-UHFFFAOYSA-N 0 1 324.812 3.481 10 30 DGEEMN CCN(CC)[C@@H](C(=O)N1CCC(C)(C#N)CC1)c1ccccc1 ZINC000356969198 433794467 /nfs/dbraw/zinc/79/44/67/433794467.db2.gz HOLXZFDFXHAYCC-QGZVFWFLSA-N 0 1 313.445 3.222 10 30 DGEEMN C=C(C)CN(Cc1ccc(CO)o1)C[C@H](O)CC1CCCC1 ZINC000352814776 434051331 /nfs/dbraw/zinc/05/13/31/434051331.db2.gz JOFJMCTYNDQZKW-MRXNPFEDSA-N 0 1 307.434 3.091 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N1CCC(c2ccccn2)CC1 ZINC000363448451 434053784 /nfs/dbraw/zinc/05/37/84/434053784.db2.gz YWOALCCNYONFBM-MRXNPFEDSA-N 0 1 315.461 3.074 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000328791061 434312569 /nfs/dbraw/zinc/31/25/69/434312569.db2.gz QQIUAOHWTIAVEN-QVHKTLOISA-N 0 1 304.438 3.327 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000328791061 434312577 /nfs/dbraw/zinc/31/25/77/434312577.db2.gz QQIUAOHWTIAVEN-QVHKTLOISA-N 0 1 304.438 3.327 10 30 DGEEMN C=CCOc1cccc(C[N@@H+]2C[C@@H](CC)O[C@]3(CCOC3)C2)c1 ZINC000366246374 434370417 /nfs/dbraw/zinc/37/04/17/434370417.db2.gz DTZWFHIFLXGJSU-IEBWSBKVSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1cccc(CN2C[C@@H](CC)O[C@]3(CCOC3)C2)c1 ZINC000366246374 434370422 /nfs/dbraw/zinc/37/04/22/434370422.db2.gz DTZWFHIFLXGJSU-IEBWSBKVSA-N 0 1 317.429 3.021 10 30 DGEEMN [O-]C(=[NH+]C[C@H]1CCCn2ccnc21)N1CCCc2ccccc2C1 ZINC000329010961 434343065 /nfs/dbraw/zinc/34/30/65/434343065.db2.gz DMUWKKMRBNGAOO-MRXNPFEDSA-N 0 1 324.428 3.123 10 30 DGEEMN C#CCCCN1CCCC[C@@H]1c1nnc(CC(F)(F)F)o1 ZINC000287404054 434352026 /nfs/dbraw/zinc/35/20/26/434352026.db2.gz OEMCNSIBUJGFJN-LLVKDONJSA-N 0 1 301.312 3.115 10 30 DGEEMN C[C@H](Cn1cccn1)[NH+]=C([O-])N1CCC[C@@]2(CC=CCC2)C1 ZINC000329701663 434460228 /nfs/dbraw/zinc/46/02/28/434460228.db2.gz HOOWNUANYDGCMZ-WBVHZDCISA-N 0 1 302.422 3.008 10 30 DGEEMN C[C@@H]1[C@H](C)[N@@H+](C)CCN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000408148052 434544567 /nfs/dbraw/zinc/54/45/67/434544567.db2.gz KERKPBVLMXOBFN-UONOGXRCSA-N 0 1 314.433 3.044 10 30 DGEEMN C[C@@H]1[C@H](C)N(C)CCN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000408148052 434544578 /nfs/dbraw/zinc/54/45/78/434544578.db2.gz KERKPBVLMXOBFN-UONOGXRCSA-N 0 1 314.433 3.044 10 30 DGEEMN C=CC(C)(C)CNC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000452784149 434713757 /nfs/dbraw/zinc/71/37/57/434713757.db2.gz NOEUBXKVTWBIDN-UHFFFAOYSA-N 0 1 322.206 3.267 10 30 DGEEMN N#CC(=C([O-])c1cccc(C[NH+]2CCCC2)c1)c1ccccn1 ZINC000554007337 434908563 /nfs/dbraw/zinc/90/85/63/434908563.db2.gz WFJKDFKHHMDDNQ-QGZVFWFLSA-N 0 1 305.381 3.167 10 30 DGEEMN N#C[C@@H](C(=O)c1cccc(CN2CCCC2)c1)c1ccccn1 ZINC000554007337 434908565 /nfs/dbraw/zinc/90/85/65/434908565.db2.gz WFJKDFKHHMDDNQ-QGZVFWFLSA-N 0 1 305.381 3.167 10 30 DGEEMN N#CC[C@H](CC(=O)Nc1nc(C2CCC2)n[nH]1)c1ccccc1 ZINC000530292383 435044548 /nfs/dbraw/zinc/04/45/48/435044548.db2.gz MSUQPOMPZZVWHI-CQSZACIVSA-N 0 1 309.373 3.098 10 30 DGEEMN N#CC[C@H](CC(=O)Nc1n[nH]c(C2CCC2)n1)c1ccccc1 ZINC000530292383 435044551 /nfs/dbraw/zinc/04/45/51/435044551.db2.gz MSUQPOMPZZVWHI-CQSZACIVSA-N 0 1 309.373 3.098 10 30 DGEEMN C=CCCCCCNC(=O)N[C@H](C)c1n[nH]c([C@@H](C)CC)n1 ZINC000515355460 435478437 /nfs/dbraw/zinc/47/84/37/435478437.db2.gz VNUWBKYLDWEYJI-QWHCGFSZSA-N 0 1 307.442 3.425 10 30 DGEEMN Cc1ccc2nc([C@H]3CCCN3c3nc(C)cc(C#N)n3)[nH]c2c1 ZINC000565850573 315291923 /nfs/dbraw/zinc/29/19/23/315291923.db2.gz QWTAYVHIYACZEO-MRXNPFEDSA-N 0 1 318.384 3.183 10 30 DGEEMN COc1ccc(C#N)cc1CN[C@H](C)c1ccc2c(c1)OCO2 ZINC000182274610 323290148 /nfs/dbraw/zinc/29/01/48/323290148.db2.gz SFAGJVUTDUSYFF-GFCCVEGCSA-N 0 1 310.353 3.146 10 30 DGEEMN CC(C)c1cnc(CNCCOc2ccc(C#N)cc2)s1 ZINC000183818094 323348396 /nfs/dbraw/zinc/34/83/96/323348396.db2.gz VTENNGYCGNWWMO-UHFFFAOYSA-N 0 1 301.415 3.307 10 30 DGEEMN CC[C@H](NCCC(=O)Nc1sccc1C#N)c1nccs1 ZINC000185084523 323380139 /nfs/dbraw/zinc/38/01/39/323380139.db2.gz UODYQKBDPSFULZ-NSHDSACASA-N 0 1 320.443 3.146 10 30 DGEEMN COC(=O)C([N+]#N)=C([O-])C=Cc1ccc(Br)cc1 ZINC000584606264 337371654 /nfs/dbraw/zinc/37/16/54/337371654.db2.gz JWQWQLPUFXUNRA-QPJJXVBHSA-O 0 1 310.127 3.258 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@@H](C)c1ccc2ncsc2c1 ZINC000547624147 341223518 /nfs/dbraw/zinc/22/35/18/341223518.db2.gz QHVCCJKCRWVCCV-ZDUSSCGKSA-N 0 1 317.458 3.372 10 30 DGEEMN C[C@H](NC(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000358096870 533723597 /nfs/dbraw/zinc/72/35/97/533723597.db2.gz MLMSFUSHVNMECE-KWQFWETISA-N 0 1 319.817 3.472 10 30 DGEEMN N#Cc1csc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)c1 ZINC000299738492 534829227 /nfs/dbraw/zinc/82/92/27/534829227.db2.gz BKWTVPKCFOKHCO-CQSZACIVSA-N 0 1 312.442 3.142 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N1Cc2ccccc2C2(CC2)C1 ZINC000360708263 526542478 /nfs/dbraw/zinc/54/24/78/526542478.db2.gz ROGOJBQEPWHTMC-INIZCTEOSA-N 0 1 312.457 3.347 10 30 DGEEMN C=CCOc1ccc(CN2C[C@@H](CC)O[C@]3(CCOC3)C2)cc1 ZINC000355656666 526873353 /nfs/dbraw/zinc/87/33/53/526873353.db2.gz KIGOOULVSKLTOF-IEBWSBKVSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCCCN(C)CC(=O)c1c[nH]c2ccc(C(=O)OC)cc21 ZINC000161171314 527192278 /nfs/dbraw/zinc/19/22/78/527192278.db2.gz TXDQHHOKVGZOMB-UHFFFAOYSA-N 0 1 314.385 3.035 10 30 DGEEMN CCC(CC)CN(CCC#N)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000134286598 528746598 /nfs/dbraw/zinc/74/65/98/528746598.db2.gz BGSCPXIHMKJTLA-CQSZACIVSA-N 0 1 302.422 3.008 10 30 DGEEMN CC[C@@H](O)[C@@H]1CCCCN1Cc1cc(Cl)ccc1OCC#N ZINC000735311081 574697232 /nfs/dbraw/zinc/69/72/32/574697232.db2.gz JILXUBWGQXKMHH-JKSUJKDBSA-N 0 1 322.836 3.368 10 30 DGEEMN CC(N=Nc1ccc(Br)cn1)c1cncc(F)c1 ZINC000737432885 574843089 /nfs/dbraw/zinc/84/30/89/574843089.db2.gz ABTJZUMLKDXXFU-UHFFFAOYSA-N 0 1 309.142 3.214 10 30 DGEEMN O=[N+]([O-])c1cc(Cl)ccc1NN=Cc1cnn2ccccc12 ZINC000729637947 575257867 /nfs/dbraw/zinc/25/78/67/575257867.db2.gz YQCOGTQKSFKUHY-UHFFFAOYSA-N 0 1 315.720 3.342 10 30 DGEEMN C#CCN1CCC[C@H]1COC(=O)CCSc1ccc(C)cc1 ZINC000729808469 575263347 /nfs/dbraw/zinc/26/33/47/575263347.db2.gz CDFUJONJUWVRKM-INIZCTEOSA-N 0 1 317.454 3.118 10 30 DGEEMN C#CCOc1ccc(CNCc2nc3cccc(C)c3[nH]2)cc1 ZINC000153636865 620588988 /nfs/dbraw/zinc/58/89/88/620588988.db2.gz QFMSQBMFZYRCOK-UHFFFAOYSA-N 0 1 305.381 3.173 10 30 DGEEMN COc1ccc(O)c(/C=N/Cc2ccc(F)c(CN(C)C)c2)c1 ZINC000114990755 621071303 /nfs/dbraw/zinc/07/13/03/621071303.db2.gz KEHOKCQJECXMFI-RGVLZGJSSA-N 0 1 316.376 3.221 10 30 DGEEMN COc1cc(/C=C/C(=O)c2ccccc2O)cc2c1OCCO2 ZINC000156599800 658926852 /nfs/dbraw/zinc/92/68/52/658926852.db2.gz DLCORFMFXYWGML-VOTSOKGWSA-N 0 1 312.321 3.068 10 30 DGEEMN CCCCCNC(=O)C(C#N)C(=O)CSc1ccccc1C ZINC000193370004 662131819 /nfs/dbraw/zinc/13/18/19/662131819.db2.gz UYPZJFUHMHSPFT-AWEZNQCLSA-N 0 1 318.442 3.102 10 30 DGEEMN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000246519695 662263405 /nfs/dbraw/zinc/26/34/05/662263405.db2.gz HQZWIWOBFPEJTR-IKGGRYGDSA-N 0 1 316.445 3.361 10 30 DGEEMN N#CC(C(=O)NCc1ccccc1)C(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000246536766 662264115 /nfs/dbraw/zinc/26/41/15/662264115.db2.gz JKPQXJRCIPFKGJ-BZSNNMDCSA-N 0 1 324.424 3.228 10 30 DGEEMN C=CCC[C@@H](C(=O)N1CCC[C@@H](c2nc[nH]n2)C1)c1ccccc1 ZINC000364464775 1197698660 /nfs/dbraw/zinc/69/86/60/1197698660.db2.gz YXPYTIFMYAFQCH-IAGOWNOFSA-N 0 1 324.428 3.261 10 30 DGEEMN C=CCOc1ccc(CNc2cc(OC)ccn2)cc1OC ZINC000089806096 1198053753 /nfs/dbraw/zinc/05/37/53/1198053753.db2.gz YDIMUDQIKJTUNK-UHFFFAOYSA-N 0 1 300.358 3.276 10 30 DGEEMN CCC[C@@H](C(=O)Nc1ccc(OC(C)C)c(C#N)c1)N(C)C ZINC000092928810 185349633 /nfs/dbraw/zinc/34/96/33/185349633.db2.gz FQBSCSJSLBKQBH-HNNXBMFYSA-N 0 1 303.406 3.014 10 30 DGEEMN CN(CCOc1cccc(C#N)c1)Cc1ccc(Cl)nc1 ZINC000171963203 198017224 /nfs/dbraw/zinc/01/72/24/198017224.db2.gz WHWOPGQOCRWQFP-UHFFFAOYSA-N 0 1 301.777 3.117 10 30 DGEEMN Cc1cccc([C@H](C)N2CCN(c3ncccc3C#N)CC2)c1 ZINC000173843831 198259136 /nfs/dbraw/zinc/25/91/36/198259136.db2.gz SKMXIFQBAAEYCH-INIZCTEOSA-N 0 1 306.413 3.145 10 30 DGEEMN CCCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000132919174 432055290 /nfs/dbraw/zinc/05/52/90/432055290.db2.gz NKQYEEBUTBDBQK-INIZCTEOSA-N 0 1 322.412 3.140 10 30 DGEEMN C=CCC[C@@H](CCC)NCc1nn(C)cc1Br ZINC000449482314 240234942 /nfs/dbraw/zinc/23/49/42/240234942.db2.gz BKYJYTJSRJMESU-LLVKDONJSA-N 0 1 300.244 3.407 10 30 DGEEMN C[C@@H](NCc1cccnc1-n1ccnc1)c1ccc(C#N)s1 ZINC000181476246 432129542 /nfs/dbraw/zinc/12/95/42/432129542.db2.gz RGVPOCIRCMVOSM-GFCCVEGCSA-N 0 1 309.398 3.051 10 30 DGEEMN Cc1nc([C@@H](N[C@H](C)c2cccc(C#N)c2)c2ccccc2)n[nH]1 ZINC000181672064 432141972 /nfs/dbraw/zinc/14/19/72/432141972.db2.gz RDTSTLVTHZJBCE-ACJLOTCBSA-N 0 1 317.396 3.425 10 30 DGEEMN CCn1cc(C2CCN(Cc3ccc(C#N)cc3OC)CC2)cn1 ZINC000120769950 195234284 /nfs/dbraw/zinc/23/42/84/195234284.db2.gz GWUDNCSGAOTODA-UHFFFAOYSA-N 0 1 324.428 3.163 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2cccc(OC)c2)CC1 ZINC000091506476 400124898 /nfs/dbraw/zinc/12/48/98/400124898.db2.gz SKTSBFGNXVKKJT-MRXNPFEDSA-N 0 1 316.445 3.198 10 30 DGEEMN C=CCOc1ccc(CN2CCC([C@@H](C)O)CC2)cc1Cl ZINC000092969269 400217434 /nfs/dbraw/zinc/21/74/34/400217434.db2.gz QZZUQLPCCGPXGI-CYBMUJFWSA-N 0 1 309.837 3.498 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000611372299 400385048 /nfs/dbraw/zinc/38/50/48/400385048.db2.gz ZUYXEFOYFSCXAG-CQSZACIVSA-N 0 1 314.433 3.290 10 30 DGEEMN COc1cccc(-c2n[nH]cc2CN2CCC(C)(C#N)CC2)c1 ZINC000611561325 400422324 /nfs/dbraw/zinc/42/23/24/400422324.db2.gz GDALSJRYPLADDB-UHFFFAOYSA-N 0 1 310.401 3.211 10 30 DGEEMN C=C(C)[C@H](N)c1ncc(Br)cc1Br ZINC000133288136 400569290 /nfs/dbraw/zinc/56/92/90/400569290.db2.gz BWGKOOIJBTUNKZ-QMMMGPOBSA-N 0 1 306.001 3.183 10 30 DGEEMN C=C(C)[C@@H](N)c1ncc(Br)cc1Br ZINC000133288346 400569410 /nfs/dbraw/zinc/56/94/10/400569410.db2.gz BWGKOOIJBTUNKZ-MRVPVSSYSA-N 0 1 306.001 3.183 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)c2cc(C)n([C@H](C)COC)c2C)C1 ZINC000625702886 401186394 /nfs/dbraw/zinc/18/63/94/401186394.db2.gz JNPWPNVEOKRJFY-NVXWUHKLSA-N 0 1 318.461 3.393 10 30 DGEEMN C=CCOc1ccc(C[NH2+][C@@H](C)c2nc(C(=O)[O-])cs2)cc1 ZINC000630464208 401274585 /nfs/dbraw/zinc/27/45/85/401274585.db2.gz IUXUQWKSTQRUPR-NSHDSACASA-N 0 1 318.398 3.257 10 30 DGEEMN C=CC(C)(C)CCNC(=O)N(C)CCCN(C)Cc1ccco1 ZINC000624463046 401662731 /nfs/dbraw/zinc/66/27/31/401662731.db2.gz PHISPVVOYHYKHG-UHFFFAOYSA-N 0 1 321.465 3.345 10 30 DGEEMN C=CCC[C@H](O)CN1C[C@H](c2cc(C)ccc2C)OC[C@@H]1C ZINC000247383465 432226453 /nfs/dbraw/zinc/22/64/53/432226453.db2.gz LGLYGZSKFRAOEI-JENIJYKNSA-N 0 1 303.446 3.392 10 30 DGEEMN C=CCOc1cccc(CN2CCO[C@@H]3CC[C@@H](OC)C[C@@H]32)c1 ZINC000247286054 432219032 /nfs/dbraw/zinc/21/90/32/432219032.db2.gz YWPVOUANRPSJRJ-NZSAHSFTSA-N 0 1 317.429 3.020 10 30 DGEEMN N#C[C@@H](C(=O)c1ccn(-c2c(F)cccc2F)n1)c1ccccn1 ZINC000175099860 228297436 /nfs/dbraw/zinc/29/74/36/228297436.db2.gz LXBRACTYFOMGMN-LLVKDONJSA-N 0 1 324.290 3.036 10 30 DGEEMN N#CC(C(=O)c1ccn(-c2c(F)cccc2F)n1)c1ccccn1 ZINC000175099860 228297439 /nfs/dbraw/zinc/29/74/39/228297439.db2.gz LXBRACTYFOMGMN-LLVKDONJSA-N 0 1 324.290 3.036 10 30 DGEEMN Cc1c(C#N)cccc1NC(=O)[C@@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000370232628 267287930 /nfs/dbraw/zinc/28/79/30/267287930.db2.gz JLKZVBABLUKOKJ-CYBMUJFWSA-N 0 1 322.412 3.457 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@H](C)c1ccc(F)c(F)c1 ZINC000073716814 431376893 /nfs/dbraw/zinc/37/68/93/431376893.db2.gz OKETVKVKPWZPJE-CHWSQXEVSA-N 0 1 310.388 3.429 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N(C)[C@@H](C)c1ccccc1OC ZINC000076737669 431563165 /nfs/dbraw/zinc/56/31/65/431563165.db2.gz HKZAAZCXAQPQLB-HNNXBMFYSA-N 0 1 304.434 3.113 10 30 DGEEMN CCC[C@@H](C)NC(=O)[C@@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000191974559 432320113 /nfs/dbraw/zinc/32/01/13/432320113.db2.gz GXBPEGMMAPPGMI-IEBWSBKVSA-N 0 1 312.457 3.055 10 30 DGEEMN O=C(C1CCN(CC#Cc2ccccc2)CC1)N1CCCCCC1 ZINC000191896256 432311237 /nfs/dbraw/zinc/31/12/37/432311237.db2.gz PRBWAMNZECEWCD-UHFFFAOYSA-N 0 1 324.468 3.153 10 30 DGEEMN C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC#Cc1ccccc1 ZINC000191919167 432314197 /nfs/dbraw/zinc/31/41/97/432314197.db2.gz MJPIJHLMWQDJQG-QGZVFWFLSA-N 0 1 316.408 3.312 10 30 DGEEMN C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC#Cc1ccccc1 ZINC000191919167 432314202 /nfs/dbraw/zinc/31/42/02/432314202.db2.gz MJPIJHLMWQDJQG-QGZVFWFLSA-N 0 1 316.408 3.312 10 30 DGEEMN C=CCCCN(C)Cc1nc(-c2ccc(C)c(OC)c2)no1 ZINC000156146201 432589555 /nfs/dbraw/zinc/58/95/55/432589555.db2.gz QJHKOFUHGFKOFD-UHFFFAOYSA-N 0 1 301.390 3.452 10 30 DGEEMN C=CC[C@H](CO)N[C@H]1CCc2c1c(Br)ccc2F ZINC000186708602 432624267 /nfs/dbraw/zinc/62/42/67/432624267.db2.gz GLCFWWPUELWUFD-RNCFNFMXSA-N 0 1 314.198 3.102 10 30 DGEEMN C=CC[C@@H](CO)N[C@@H](C)c1ccc(F)cc1Br ZINC000186701742 432624450 /nfs/dbraw/zinc/62/44/50/432624450.db2.gz ZJEDGQGGFCANPN-ONGXEEELSA-N 0 1 302.187 3.176 10 30 DGEEMN N#Cc1ccc(CN2CC[C@@]3(C2)CCCOC3)c(OC(F)F)c1 ZINC000341983064 433394202 /nfs/dbraw/zinc/39/42/02/433394202.db2.gz DWMLMOXQGOYBKA-QGZVFWFLSA-N 0 1 322.355 3.162 10 30 DGEEMN C=C(C)[C@H](CC(=O)Nc1cccc2c1CN(C1CC1)C2)OCC ZINC000375245846 433395778 /nfs/dbraw/zinc/39/57/78/433395778.db2.gz POIPBSADNMMMLF-SFHVURJKSA-N 0 1 314.429 3.474 10 30 DGEEMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)Nc1cccc(C#N)c1)C2 ZINC000376629111 433790106 /nfs/dbraw/zinc/79/01/06/433790106.db2.gz VCCVIDMBRWNREJ-ZDUSSCGKSA-N 0 1 308.385 3.148 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NC1CCCCC1)C2 ZINC000329236889 434377929 /nfs/dbraw/zinc/37/79/29/434377929.db2.gz OQZAOCPVSZJVLE-AWEZNQCLSA-N 0 1 318.465 3.332 10 30 DGEEMN C[C@@H]1CC[C@H](NC(=O)N[C@H]2CCc3nc[nH]c3C2)c2ccccc21 ZINC000329729772 434468698 /nfs/dbraw/zinc/46/86/98/434468698.db2.gz PIAVEUCTQBDUPO-WWGRRREGSA-N 0 1 324.428 3.409 10 30 DGEEMN COCCC1(C)CN(Cc2cccc(OCCCC#N)c2)C1 ZINC000459637466 434642432 /nfs/dbraw/zinc/64/24/32/434642432.db2.gz XFRFDGFOMQZTGS-UHFFFAOYSA-N 0 1 302.418 3.228 10 30 DGEEMN C=CCc1cc(CNCc2ccnc(C)c2)cc(OC)c1OC ZINC000527654921 435012828 /nfs/dbraw/zinc/01/28/28/435012828.db2.gz WZFRQOYBMHTAKI-UHFFFAOYSA-N 0 1 312.413 3.426 10 30 DGEEMN C=CCCC[N@H+](C)Cc1nc2cc(C(=O)[O-])ccc2n1CC ZINC000565720066 435280942 /nfs/dbraw/zinc/28/09/42/435280942.db2.gz DJCVOFUYNUXYNE-UHFFFAOYSA-N 0 1 301.390 3.152 10 30 DGEEMN C=CCCCCCNC(=O)NC[C@H](c1cccs1)N(C)C ZINC000572972039 435887289 /nfs/dbraw/zinc/88/72/89/435887289.db2.gz NCLJZSWNKMHSGA-CQSZACIVSA-N 0 1 309.479 3.396 10 30 DGEEMN N#Cc1cccc(Cc2nc(-c3ccc4[nH]cnc4c3)no2)c1 ZINC000545753690 314265983 /nfs/dbraw/zinc/26/59/83/314265983.db2.gz VAUJQFBOHNNDKS-UHFFFAOYSA-N 0 1 301.309 3.075 10 30 DGEEMN C/C(=C\c1ccccc1)CN1CCN(c2cccc(C#N)n2)CC1 ZINC000546260455 314298630 /nfs/dbraw/zinc/29/86/30/314298630.db2.gz JHNHHTDHPFYFMB-SAPNQHFASA-N 0 1 318.424 3.179 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](c1ccc(F)cc1)N(C)C ZINC000076979461 334923714 /nfs/dbraw/zinc/92/37/14/334923714.db2.gz JDQPFAUGJLWXKT-INIZCTEOSA-N 0 1 307.413 3.036 10 30 DGEEMN C#CCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 ZINC000270921176 337643163 /nfs/dbraw/zinc/64/31/63/337643163.db2.gz VGYXLABWQJJGKV-UHFFFAOYSA-N 0 1 311.256 3.177 10 30 DGEEMN C=CCCCCCN1CCN(C(=O)c2cscn2)[C@@H](C)C1 ZINC000459511079 339033309 /nfs/dbraw/zinc/03/33/09/339033309.db2.gz XSZHQSYKERCWGL-AWEZNQCLSA-N 0 1 307.463 3.036 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CC[C@H](c2ccc(C)cc2)C1 ZINC000542323639 341005247 /nfs/dbraw/zinc/00/52/47/341005247.db2.gz WDVZMYQQSNZPLV-MJGOQNOKSA-N 0 1 312.457 3.373 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](C)N1CCc2ccccc2C1 ZINC000076943995 341216097 /nfs/dbraw/zinc/21/60/97/341216097.db2.gz GEYDRGDOXJVZRP-INIZCTEOSA-N 0 1 315.461 3.041 10 30 DGEEMN C=CCC[C@@H](O)CN(CCCOC)Cc1ccc(F)cc1F ZINC000036099720 518716748 /nfs/dbraw/zinc/71/67/48/518716748.db2.gz UACOBKLYZITDAB-MRXNPFEDSA-N 0 1 313.388 3.130 10 30 DGEEMN C=C(CC)CN(CCO)Cc1cc(Br)cs1 ZINC000494291004 534377953 /nfs/dbraw/zinc/37/79/53/534377953.db2.gz RPQXICASVYKZJY-UHFFFAOYSA-N 0 1 304.253 3.271 10 30 DGEEMN C=CCN(Cc1n[nH]c(C(C)C)n1)Cc1cccc([N+](=O)[O-])c1 ZINC000428458976 526380373 /nfs/dbraw/zinc/38/03/73/526380373.db2.gz LZTAAOCKOWEVAQ-UHFFFAOYSA-N 0 1 315.377 3.025 10 30 DGEEMN C=CCOc1ccc(CN2CCc3ccccc3[C@@H]2CO)cc1 ZINC000353669484 526871324 /nfs/dbraw/zinc/87/13/24/526871324.db2.gz COGYFFHAICOPGC-FQEVSTJZSA-N 0 1 309.409 3.343 10 30 DGEEMN C=CCCCCNC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000337641296 527165557 /nfs/dbraw/zinc/16/55/57/527165557.db2.gz UQWWYHOXNZKJOL-UHFFFAOYSA-N 0 1 322.206 3.412 10 30 DGEEMN C=CCc1cc(CN(C)Cc2cnccc2C)cc(OC)c1O ZINC000355582065 527235105 /nfs/dbraw/zinc/23/51/05/527235105.db2.gz JQXREUZWIWRMMS-UHFFFAOYSA-N 0 1 312.413 3.465 10 30 DGEEMN C=C[C@@H]1CCCCN1C(=O)[C@@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000357156342 527454294 /nfs/dbraw/zinc/45/42/94/527454294.db2.gz ZFRDYNKULHXQPN-ZIAGYGMSSA-N 0 1 301.434 3.205 10 30 DGEEMN C=CCOc1ccccc1CN(C)[C@@H]1CCCc2c1cnn2C ZINC000093863989 545860316 /nfs/dbraw/zinc/86/03/16/545860316.db2.gz GIRQUNGFZYVGFR-QGZVFWFLSA-N 0 1 311.429 3.494 10 30 DGEEMN C=CCCOCC(=O)C(C#N)c1nc2cc(F)ccc2s1 ZINC000730422105 574529352 /nfs/dbraw/zinc/52/93/52/574529352.db2.gz UFBHPZXKXBPADZ-NSHDSACASA-N 0 1 304.346 3.204 10 30 DGEEMN C#C[C@@H](CC)NCc1cccc2c1N(C(=O)OC(C)(C)C)CC2 ZINC000229899300 655961923 /nfs/dbraw/zinc/96/19/23/655961923.db2.gz TZKSLNOUEIRJPO-INIZCTEOSA-N 0 1 314.429 3.486 10 30 DGEEMN C#CC[C@@H](COC)NCc1cc(Cl)ccc1Br ZINC000716932242 661234086 /nfs/dbraw/zinc/23/40/86/661234086.db2.gz CBZBDSZKAASBNM-LBPRGKRZSA-N 0 1 316.626 3.230 10 30 DGEEMN C=CCc1cc(CN2CCO[C@H]3CCCC[C@@H]32)c(O)c(OC)c1 ZINC000164141993 658918751 /nfs/dbraw/zinc/91/87/51/658918751.db2.gz XFAOGNTWANQAOQ-IRXDYDNUSA-N 0 1 317.429 3.273 10 30 DGEEMN C=CCN(Cc1cccc([N+](=O)[O-])c1)C[C@@H](O)c1ccccc1 ZINC000063288355 659376989 /nfs/dbraw/zinc/37/69/89/659376989.db2.gz SMEJASXBSBYAGT-GOSISDBHSA-N 0 1 312.369 3.316 10 30 DGEEMN Cc1ccc(N(CCC#N)C(=O)CN2CCCC2(C)C)cc1C ZINC000175172126 659916691 /nfs/dbraw/zinc/91/66/91/659916691.db2.gz SIGILRJEPSMXPN-UHFFFAOYSA-N 0 1 313.445 3.425 10 30 DGEEMN CCOc1c(F)cccc1C(=O)Nc1cc(C#N)ccc1O ZINC000179735384 659940359 /nfs/dbraw/zinc/94/03/59/659940359.db2.gz UFJQLELXSGOVLE-UHFFFAOYSA-N 0 1 300.289 3.054 10 30 DGEEMN COc1ccc2nc(C(=O)Nc3cc(C#N)ccc3O)ccc2c1 ZINC000179741399 659940369 /nfs/dbraw/zinc/94/03/69/659940369.db2.gz GBQZYUAIZLYUOR-UHFFFAOYSA-N 0 1 319.320 3.073 10 30 DGEEMN COc1ccc(O[C@H](C)C(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000041516837 661835145 /nfs/dbraw/zinc/83/51/45/661835145.db2.gz WFABQKLCRYOPSF-RISCZKNCSA-N 0 1 316.382 3.104 10 30 DGEEMN C#CCOc1ccc(C(=O)Nc2ccc3c(C)[nH]nc3c2)cc1 ZINC000091837101 662321246 /nfs/dbraw/zinc/32/12/46/662321246.db2.gz NJXIGZFHUWJULM-UHFFFAOYSA-N 0 1 305.337 3.136 10 30 DGEEMN C#CCN1CCC(Nc2ccc(C(F)(F)F)cc2C#N)CC1 ZINC000387957490 685186755 /nfs/dbraw/zinc/18/67/55/685186755.db2.gz ZPYOJKJVQZJBSP-UHFFFAOYSA-N 0 1 307.319 3.087 10 30 DGEEMN N#CCSc1cccc(C(=O)Nc2cc(C#N)ccc2O)c1 ZINC000080035255 1197013985 /nfs/dbraw/zinc/01/39/85/1197013985.db2.gz BQMXVOXHDVIRBH-UHFFFAOYSA-N 0 1 309.350 3.132 10 30 DGEEMN C#CCC(CC#C)C(=O)Nc1ccc2nc(C(F)F)[nH]c2c1 ZINC000278296122 214072772 /nfs/dbraw/zinc/07/27/72/214072772.db2.gz HEUOXKFIKZAFSM-UHFFFAOYSA-N 0 1 301.296 3.102 10 30 DGEEMN N#CC1(NC(=O)CN2CCC[C@@]3(CC=CCC3)C2)CCCCC1 ZINC000114494860 283047903 /nfs/dbraw/zinc/04/79/03/283047903.db2.gz QMGIFBFIKQGPMK-SFHVURJKSA-N 0 1 315.461 3.151 10 30 DGEEMN N#Cc1ccc2ncc(CN(CCC(F)(F)F)CC3CC3)n2c1 ZINC000091901566 193124617 /nfs/dbraw/zinc/12/46/17/193124617.db2.gz LGABMWSKKFOSDU-UHFFFAOYSA-N 0 1 322.334 3.370 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000455387734 242188198 /nfs/dbraw/zinc/18/81/98/242188198.db2.gz UDICJKSPALGIDT-GASCZTMLSA-N 0 1 301.434 3.362 10 30 DGEEMN Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c(O)c1 ZINC000092258805 193181916 /nfs/dbraw/zinc/18/19/16/193181916.db2.gz YILAUQPONZGEJE-UHFFFAOYSA-N 0 1 322.773 3.027 10 30 DGEEMN O=C1C[C@@H](c2ccccc2O)CC2=N[C@H]3CCCC[C@@H]3NC=C12 ZINC000017032131 182069923 /nfs/dbraw/zinc/06/99/23/182069923.db2.gz HHRJZVIAWCVHMT-RCBQFDQVSA-N 0 1 310.397 3.078 10 30 DGEEMN Cc1nc([C@H](N[C@H](C)c2cccc(C#N)c2)c2ccccc2)n[nH]1 ZINC000181672044 432141378 /nfs/dbraw/zinc/14/13/78/432141378.db2.gz RDTSTLVTHZJBCE-FZKQIMNGSA-N 0 1 317.396 3.425 10 30 DGEEMN C=CCNC(=O)CN1CCCCC[C@H]1/C=C/c1cccs1 ZINC000181950920 400891216 /nfs/dbraw/zinc/89/12/16/400891216.db2.gz KNBCWOMZMFSZSM-FEAKQIBJSA-N 0 1 304.459 3.308 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)N1CCc2ccccc2C1 ZINC000620309723 401054197 /nfs/dbraw/zinc/05/41/97/401054197.db2.gz CTZDKRUBEYJNHM-LZQZEXGQSA-N 0 1 310.441 3.143 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)N(C)c2nc3ccccc3s2)C1 ZINC000625704558 401188437 /nfs/dbraw/zinc/18/84/37/401188437.db2.gz ONQFENAMRXXYKS-CYBMUJFWSA-N 0 1 315.442 3.157 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@H](c1ccccn1)C1CCC1 ZINC000625784016 401216693 /nfs/dbraw/zinc/21/66/93/401216693.db2.gz BTXBTVAXWNPVFB-YJBOKZPZSA-N 0 1 315.461 3.326 10 30 DGEEMN C=CC[C@@H]1CCN(CCCS(=O)(=O)c2cccc(C)c2)C1 ZINC000625702990 401188296 /nfs/dbraw/zinc/18/82/96/401188296.db2.gz PIJWBIPPCKJEPJ-MRXNPFEDSA-N 0 1 307.459 3.057 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NC[C@@H](c1ccsc1)N(C)C ZINC000623409270 401510073 /nfs/dbraw/zinc/51/00/73/401510073.db2.gz WPOWEEKZCQTHJK-AWEZNQCLSA-N 0 1 309.479 3.252 10 30 DGEEMN C=CC[C@@H]1CC[N@H+](Cc2coc(-c3ccc(C(=O)[O-])cc3)n2)C1 ZINC000629366141 401680436 /nfs/dbraw/zinc/68/04/36/401680436.db2.gz HGUHJCROCLEQEL-CYBMUJFWSA-N 0 1 312.369 3.438 10 30 DGEEMN N#Cc1cc(C(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)ccn1 ZINC000193693379 165329456 /nfs/dbraw/zinc/32/94/56/165329456.db2.gz OCVNVPXXJWNNIM-UHFFFAOYSA-N 0 1 313.267 3.019 10 30 DGEEMN Cc1oc(NC(=O)[C@H](C)N2CC[C@@H](C)C[C@H](C)C2)c(C#N)c1C ZINC000246947260 432183056 /nfs/dbraw/zinc/18/30/56/432183056.db2.gz ZOSDOVHKKIOZEN-DYEKYZERSA-N 0 1 317.433 3.463 10 30 DGEEMN CCN1CCC[C@@H](Nc2ccc(C#N)cc2Br)C1 ZINC000213324183 263834942 /nfs/dbraw/zinc/83/49/42/263834942.db2.gz IXFJGNGAZYEGAF-GFCCVEGCSA-N 0 1 308.223 3.217 10 30 DGEEMN COCCN(Cc1cccc(C#N)c1)Cc1cccc(C#N)c1 ZINC000047549233 270003287 /nfs/dbraw/zinc/00/32/87/270003287.db2.gz QBUVOGFLFBZCEF-UHFFFAOYSA-N 0 1 305.381 3.079 10 30 DGEEMN CCc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1F ZINC000151464892 432248343 /nfs/dbraw/zinc/24/83/43/432248343.db2.gz QPBCGTPMFWCMQC-UHFFFAOYSA-N 0 1 304.346 3.061 10 30 DGEEMN C=C(Br)CN[C@@H]1CCN(C)[C@@H]1c1ccc(F)cc1 ZINC000368065725 276855390 /nfs/dbraw/zinc/85/53/90/276855390.db2.gz UUIRGWWMTKBLQP-ZIAGYGMSSA-N 0 1 313.214 3.069 10 30 DGEEMN CCN(Cc1ccccc1)[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000120043245 279239903 /nfs/dbraw/zinc/23/99/03/279239903.db2.gz JKAREFQJAXLUDA-OAHLLOKOSA-N 0 1 307.397 3.407 10 30 DGEEMN COc1cccc(/C=N/Cc2ccc(F)c(CN(C)C)c2)c1O ZINC000114990750 431419421 /nfs/dbraw/zinc/41/94/21/431419421.db2.gz MCISLWWFDUOEIB-RGVLZGJSSA-N 0 1 316.376 3.221 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@@H](C)c1ccc(F)c(F)c1 ZINC000073716812 431377996 /nfs/dbraw/zinc/37/79/96/431377996.db2.gz OKETVKVKPWZPJE-STQMWFEESA-N 0 1 310.388 3.429 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N(CCC#N)c1cccc(C)c1C ZINC000076734308 431561799 /nfs/dbraw/zinc/56/17/99/431561799.db2.gz AZEYPQLHQHAVAB-UHFFFAOYSA-N 0 1 313.445 3.448 10 30 DGEEMN C=CCCCN(C)CC(=O)N(CCC#N)c1cccc(C)c1C ZINC000076734308 431561804 /nfs/dbraw/zinc/56/18/04/431561804.db2.gz AZEYPQLHQHAVAB-UHFFFAOYSA-N 0 1 313.445 3.448 10 30 DGEEMN CC1(C)CN(Cc2ccc(C#N)o2)CCN1Cc1ccccc1 ZINC000119456341 431694253 /nfs/dbraw/zinc/69/42/53/431694253.db2.gz IJKTUAJHXNLBCH-UHFFFAOYSA-N 0 1 309.413 3.248 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@@H](C)c1ccc(OC)c(F)c1 ZINC000078691274 431696357 /nfs/dbraw/zinc/69/63/57/431696357.db2.gz LGJHRCJLIYIEBI-UONOGXRCSA-N 0 1 322.424 3.298 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCCC[C@@H]2c2cn[nH]c2)cc1 ZINC000093438118 431913981 /nfs/dbraw/zinc/91/39/81/431913981.db2.gz KSXOVUMSJICXDJ-RDTXWAMCSA-N 0 1 310.401 3.428 10 30 DGEEMN N#Cc1ccc([C@H](O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000126624317 431954751 /nfs/dbraw/zinc/95/47/51/431954751.db2.gz QRLAVKRYPOHLQL-HXUWFJFHSA-N 0 1 304.393 3.381 10 30 DGEEMN CCC[C@@H](C)NC(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000191974571 432320380 /nfs/dbraw/zinc/32/03/80/432320380.db2.gz GXBPEGMMAPPGMI-MJGOQNOKSA-N 0 1 312.457 3.055 10 30 DGEEMN CO[C@@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1C ZINC000251944476 432374015 /nfs/dbraw/zinc/37/40/15/432374015.db2.gz UXGDBOMZDFKNET-XJKSGUPXSA-N 0 1 311.347 3.414 10 30 DGEEMN Cn1nccc1C1CCN(CC#Cc2ccc(Cl)cc2)CC1 ZINC000177091746 432584638 /nfs/dbraw/zinc/58/46/38/432584638.db2.gz QJKKZFNUNPMYJR-UHFFFAOYSA-N 0 1 313.832 3.305 10 30 DGEEMN CCc1nccn1[C@@H]1CCCN(Cc2cc(C#N)ccc2OC)C1 ZINC000160005232 432703565 /nfs/dbraw/zinc/70/35/65/432703565.db2.gz WQLVBOLJZSDANE-QGZVFWFLSA-N 0 1 324.428 3.163 10 30 DGEEMN C[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1sccc1C#N ZINC000245439395 432830203 /nfs/dbraw/zinc/83/02/03/432830203.db2.gz FUNIBACSDAICIN-MBNYWOFBSA-N 0 1 303.431 3.211 10 30 DGEEMN O=C(NC1CC1)[C@H](N[C@@H]1CCO[C@H]1C1CC1)c1ccccc1 ZINC000330200504 432896833 /nfs/dbraw/zinc/89/68/33/432896833.db2.gz AITYDQLDJTZAAA-ZACQAIPSSA-N 0 1 300.402 3.004 10 30 DGEEMN C=CCOc1cccc(CN[C@H](c2nnc[nH]2)c2ccccc2)c1 ZINC000372919662 433063762 /nfs/dbraw/zinc/06/37/62/433063762.db2.gz DGHZNHQYVAKTFF-SFHVURJKSA-N 0 1 320.396 3.249 10 30 DGEEMN C=CC[C@H](CC)NC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000281739742 433366350 /nfs/dbraw/zinc/36/63/50/433366350.db2.gz DJIOUHSVPGWKIL-HNNXBMFYSA-N 0 1 307.413 3.041 10 30 DGEEMN C=CC[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(C)C)nc1 ZINC000413980691 433333654 /nfs/dbraw/zinc/33/36/54/433333654.db2.gz CRFSNABSQVRIFG-GOSISDBHSA-N 0 1 323.440 3.060 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](C)O[C@]2(CCO[C@@H]2C)C1 ZINC000448368593 433397473 /nfs/dbraw/zinc/39/74/73/433397473.db2.gz WSUSYGHBZLLREA-FRQCXROJSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)O[C@@]3(CCO[C@@H]3C)C2)cc1 ZINC000448377198 433405857 /nfs/dbraw/zinc/40/58/57/433405857.db2.gz RGWQWYGVLKCYBN-FCEWJHQRSA-N 0 1 317.429 3.020 10 30 DGEEMN C[C@H](C(=O)NC1CCCCC1)N1CCC[C@H](n2cccn2)C1 ZINC000328717894 434300050 /nfs/dbraw/zinc/30/00/50/434300050.db2.gz UULLYKJMNBTREZ-ZBFHGGJFSA-N 0 1 304.438 3.198 10 30 DGEEMN [O-]C(NCCOC1CCCC1)=[NH+][C@@H]1CCc2ccccc2C1 ZINC000328827985 434318107 /nfs/dbraw/zinc/31/81/07/434318107.db2.gz SVIABBITUGGXNZ-MRXNPFEDSA-N 0 1 302.418 3.007 10 30 DGEEMN CCc1nnc(C)cc1C(=O)N[C@@H]1CCN(C)[C@H]1c1ccccc1 ZINC000329543162 434428894 /nfs/dbraw/zinc/42/88/94/434428894.db2.gz YDPIBXPULSPSEH-MSOLQXFVSA-N 0 1 324.428 3.097 10 30 DGEEMN Cc1nc([C@H]2CCCCN2c2nc(C)c(C#N)cc2Cl)n[nH]1 ZINC000360066410 434503837 /nfs/dbraw/zinc/50/38/37/434503837.db2.gz PHMVYCXOFZTYAG-CYBMUJFWSA-N 0 1 316.796 3.073 10 30 DGEEMN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)N(C)c1cccc(C#N)c1)C2 ZINC000527528510 295101314 /nfs/dbraw/zinc/10/13/14/295101314.db2.gz MKGFJWNMWHDKNK-CQSZACIVSA-N 0 1 322.412 3.173 10 30 DGEEMN COc1ccc(C#N)cc1CN1CCC(c2nccc(C)n2)CC1 ZINC000370374968 434612139 /nfs/dbraw/zinc/61/21/39/434612139.db2.gz QRXNVYOJAWMPSW-UHFFFAOYSA-N 0 1 322.412 3.045 10 30 DGEEMN Cn1cc(CN2CCC(C)(C#N)CC2)c(-c2cccs2)n1 ZINC000370359495 434612284 /nfs/dbraw/zinc/61/22/84/434612284.db2.gz OPAVBJNLDSGCNW-UHFFFAOYSA-N 0 1 300.431 3.274 10 30 DGEEMN C=CCC1(C(=O)Nc2cc(F)cc(Cl)c2O)CCOCC1 ZINC000424774341 434799933 /nfs/dbraw/zinc/79/99/33/434799933.db2.gz GXTWEHGRERSZAT-UHFFFAOYSA-N 0 1 313.756 3.496 10 30 DGEEMN C=CCOc1ccc(C[N@@H+]2CC[C@H](C)[C@H](C(=O)[O-])C2)cc1Cl ZINC000574518421 434984855 /nfs/dbraw/zinc/98/48/55/434984855.db2.gz GXRURDJONIEQIG-GXTWGEPZSA-N 0 1 323.820 3.447 10 30 DGEEMN C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@H](CC(C)C)C(=O)[O-] ZINC000566743761 435288197 /nfs/dbraw/zinc/28/81/97/435288197.db2.gz SSBHYQZABKDSSI-OAHLLOKOSA-N 0 1 306.362 3.082 10 30 DGEEMN C=CCOc1ccccc1CNCc1ccc2cnn(C)c2c1 ZINC000571102366 435676894 /nfs/dbraw/zinc/67/68/94/435676894.db2.gz ZHRPBVUKKSRILQ-UHFFFAOYSA-N 0 1 307.397 3.428 10 30 DGEEMN C[C@H](NCc1cc(C#N)ccc1F)c1ccc(-n2ccnn2)cc1 ZINC000182004081 323279421 /nfs/dbraw/zinc/27/94/21/323279421.db2.gz UJWCRJGYSURQRH-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN C=CCN(Cc1ccc(CO)cc1)Cc1cccc([N+](=O)[O-])c1 ZINC000182697870 526334163 /nfs/dbraw/zinc/33/41/63/526334163.db2.gz SQKIDQZHMMNCHN-UHFFFAOYSA-N 0 1 312.369 3.275 10 30 DGEEMN C=CCN(Cc1nc2ccc(Br)cc2[nH]1)C1CC1 ZINC000360140306 526383251 /nfs/dbraw/zinc/38/32/51/526383251.db2.gz OFLSDTDEPAJSLO-UHFFFAOYSA-N 0 1 306.207 3.476 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)Nc1ccccc1CN1CCC(O)CC1 ZINC000184922619 526714558 /nfs/dbraw/zinc/71/45/58/526714558.db2.gz DBEJWXVMLDRBDL-HNNXBMFYSA-N 0 1 316.445 3.184 10 30 DGEEMN C=CC[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2[nH]ncc21 ZINC000412848860 527112102 /nfs/dbraw/zinc/11/21/02/527112102.db2.gz ZIWPYHGCRHTHDK-HOTGVXAUSA-N 0 1 309.413 3.133 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(S(C)(=O)=O)c2ccccc2C1 ZINC000341126143 527249949 /nfs/dbraw/zinc/24/99/49/527249949.db2.gz NFAUWKJBDXIXPT-OAHLLOKOSA-N 0 1 322.474 3.013 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N(C)Cc1cc(C)cc(C)c1 ZINC000444698653 527625660 /nfs/dbraw/zinc/62/56/60/527625660.db2.gz CYHYIWNEXOJEMY-QGZVFWFLSA-N 0 1 300.446 3.324 10 30 DGEEMN C=CCN(CC=C)C(=O)CN[C@H](C)c1ccc(F)c(Cl)c1 ZINC000180722829 546147981 /nfs/dbraw/zinc/14/79/81/546147981.db2.gz XBAOXPMDIVEVBU-GFCCVEGCSA-N 0 1 310.800 3.330 10 30 DGEEMN CCOC[C@@H]1CCCN(Cc2cc(Cl)ccc2OCC#N)C1 ZINC000735311472 574697153 /nfs/dbraw/zinc/69/71/53/574697153.db2.gz QNHVIIJBDJKSCX-CQSZACIVSA-N 0 1 322.836 3.491 10 30 DGEEMN C#CCN1CCC[C@@H]1COC(=O)/C=C(/C)c1ccccc1Cl ZINC000729812181 575263827 /nfs/dbraw/zinc/26/38/27/575263827.db2.gz OGJBEKCVIOGCTM-IKESIWSLSA-N 0 1 317.816 3.384 10 30 DGEEMN CC(=O)[C@H](C)CCCCC(=O)C(C#N)C(=O)Nc1ccccc1 ZINC000122821080 622412742 /nfs/dbraw/zinc/41/27/42/622412742.db2.gz TXKSUZKOPQYDGU-CJNGLKHVSA-N 0 1 314.385 3.119 10 30 DGEEMN N#CCOc1ccc(CNCc2cc(-c3ccccc3)n[nH]2)cc1 ZINC000178622745 655787624 /nfs/dbraw/zinc/78/76/24/655787624.db2.gz MFXRGPVFBWDJGP-UHFFFAOYSA-N 0 1 318.380 3.269 10 30 DGEEMN COc1ccc(O[C@@H](C)C(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000041516843 661835133 /nfs/dbraw/zinc/83/51/33/661835133.db2.gz WFABQKLCRYOPSF-SMDDNHRTSA-N 0 1 316.382 3.104 10 30 DGEEMN COc1cnccc1[C@@H](C)N[C@H](C)c1ccc(OCC#N)cc1 ZINC000188777035 661944581 /nfs/dbraw/zinc/94/45/81/661944581.db2.gz VDWBZGFHSZLLFZ-ZIAGYGMSSA-N 0 1 311.385 3.404 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000079639007 662116258 /nfs/dbraw/zinc/11/62/58/662116258.db2.gz DBWGDWQUVWUZAV-YBJDMEARSA-N 0 1 320.377 3.284 10 30 DGEEMN CN(Cc1ccc(Cl)s1)C[C@H](O)c1cccc(C#N)c1 ZINC000402219734 1093992381 /nfs/dbraw/zinc/99/23/81/1093992381.db2.gz QURUPCZVVYRRJP-AWEZNQCLSA-N 0 1 306.818 3.439 10 30 DGEEMN CC[C@H](CC#N)N[C@H]1C[C@H](NC(=O)OC(C)(C)C)C12CCC2 ZINC000405307245 1094331301 /nfs/dbraw/zinc/33/13/01/1094331301.db2.gz MVDQFRFRDVAHKD-RDBSUJKOSA-N 0 1 307.438 3.104 10 30 DGEEMN CC(C)[C@H](NCc1ccc(C#N)o1)c1ccc2c(c1)OCCO2 ZINC000174247472 198310069 /nfs/dbraw/zinc/31/00/69/198310069.db2.gz KGEYKWRYLJBGPE-SFHVURJKSA-N 0 1 312.369 3.409 10 30 DGEEMN N#Cc1ccc(CN[C@H](c2ccc3c(c2)OCCO3)C2CC2)o1 ZINC000174296714 198315994 /nfs/dbraw/zinc/31/59/94/198315994.db2.gz YUHAHZUPTMYOQC-SFHVURJKSA-N 0 1 310.353 3.163 10 30 DGEEMN N#CC1(NC(=O)CN2CCC[C@]3(CC=CCC3)C2)CCCCC1 ZINC000114494862 283047864 /nfs/dbraw/zinc/04/78/64/283047864.db2.gz QMGIFBFIKQGPMK-GOSISDBHSA-N 0 1 315.461 3.151 10 30 DGEEMN C=CCC1(CNC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)CCCC1 ZINC000454715103 242016848 /nfs/dbraw/zinc/01/68/48/242016848.db2.gz RXVHLWZVGFHIMN-ZDUSSCGKSA-N 0 1 304.438 3.085 10 30 DGEEMN Cc1nc([C@@H](N[C@@H](C)c2cccc(C#N)c2)c2ccccc2)n[nH]1 ZINC000181672028 432141500 /nfs/dbraw/zinc/14/15/00/432141500.db2.gz RDTSTLVTHZJBCE-UGSOOPFHSA-N 0 1 317.396 3.425 10 30 DGEEMN CCc1nccn1[C@@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1 ZINC000120175261 195111685 /nfs/dbraw/zinc/11/16/85/195111685.db2.gz IEBBCOWHHWOGCK-MRXNPFEDSA-N 0 1 312.392 3.293 10 30 DGEEMN CCN(CCc1nccs1)Cc1cn2ccccc2c1C#N ZINC000159302196 197343666 /nfs/dbraw/zinc/34/36/66/197343666.db2.gz RPILLKMNIKMGRX-UHFFFAOYSA-N 0 1 310.426 3.332 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@@H](C)c1cn(C(C)(C)C)nc1C ZINC000157571721 197199103 /nfs/dbraw/zinc/19/91/03/197199103.db2.gz RTJBGALAGOHJCE-AWEZNQCLSA-N 0 1 320.481 3.022 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN(C)[C@H](C)Cc1ccccc1C ZINC000581864002 400083361 /nfs/dbraw/zinc/08/33/61/400083361.db2.gz ZWIDWFCIABFGRQ-QGZVFWFLSA-N 0 1 302.462 3.282 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2cc(C)oc2C)CC1 ZINC000091509445 400125749 /nfs/dbraw/zinc/12/57/49/400125749.db2.gz CJOKKSZSBVGPHB-CQSZACIVSA-N 0 1 304.434 3.399 10 30 DGEEMN CN(CC(=O)NCc1cccc(C#N)c1)C(C)(C)c1ccccc1 ZINC000585754296 400138529 /nfs/dbraw/zinc/13/85/29/400138529.db2.gz GCODODYMIDFDOL-UHFFFAOYSA-N 0 1 321.424 3.042 10 30 DGEEMN C=CCOc1ccc(CN2CCO[C@@H]3CC[C@H](OC)C[C@H]32)cc1 ZINC000092095342 400153280 /nfs/dbraw/zinc/15/32/80/400153280.db2.gz SLUMQJVXUJQHFN-IPMKNSEASA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCOCCN[C@H](c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000611559906 400421515 /nfs/dbraw/zinc/42/15/15/400421515.db2.gz KQVPIGWQFHAJGN-GOSISDBHSA-N 0 1 312.369 3.476 10 30 DGEEMN CC(C)N1CCc2nc(/C=C\c3ccc(C#N)cn3)sc2C1 ZINC000606441643 400913426 /nfs/dbraw/zinc/91/34/26/400913426.db2.gz HPCDCRBSRVOTSO-WAYWQWQTSA-N 0 1 310.426 3.347 10 30 DGEEMN C#C[C@@H](NC)c1cc(Br)cc(Br)c1 ZINC000234448381 400974264 /nfs/dbraw/zinc/97/42/64/400974264.db2.gz WYHDWIJAURGTTG-SNVBAGLBSA-N 0 1 302.997 3.105 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@@H](c1ccccn1)C1CCC1 ZINC000625784013 401216669 /nfs/dbraw/zinc/21/66/69/401216669.db2.gz BTXBTVAXWNPVFB-CRAIPNDOSA-N 0 1 315.461 3.326 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)c2cc(C)n([C@H](C)COC)c2C)C1 ZINC000625702891 401185581 /nfs/dbraw/zinc/18/55/81/401185581.db2.gz JNPWPNVEOKRJFY-WBVHZDCISA-N 0 1 318.461 3.393 10 30 DGEEMN C=C1CC(C)(C(=O)NC[C@@H](c2ccc(Cl)cc2)N(C)C)C1 ZINC000631597641 401510229 /nfs/dbraw/zinc/51/02/29/401510229.db2.gz UXOMPCVQGVKWDD-HNNXBMFYSA-N 0 1 306.837 3.415 10 30 DGEEMN C=CCOc1c(Cl)cc(CN2CCC3(COC3)C2)cc1OC ZINC000628351484 401581668 /nfs/dbraw/zinc/58/16/68/401581668.db2.gz GPEDFXTYNNAGCL-UHFFFAOYSA-N 0 1 323.820 3.136 10 30 DGEEMN CCn1cc(C2CCN(Cc3ccc(C#N)c(F)c3)CC2)cn1 ZINC000191978368 165276606 /nfs/dbraw/zinc/27/66/06/165276606.db2.gz LQYQARHQECUODX-UHFFFAOYSA-N 0 1 312.392 3.293 10 30 DGEEMN CC(C)(C)c1nc2ccc(NC(=O)c3ccnc(C#N)c3)cc2[nH]1 ZINC000192453731 165292482 /nfs/dbraw/zinc/29/24/82/165292482.db2.gz COHSWSSXBHEQCQ-UHFFFAOYSA-N 0 1 319.368 3.379 10 30 DGEEMN Clc1ccc(C#CCN2CCCC[C@H]2c2nnc[nH]2)cc1 ZINC000182725204 432221927 /nfs/dbraw/zinc/22/19/27/432221927.db2.gz UVNULTXKAKEBPJ-HNNXBMFYSA-N 0 1 300.793 3.037 10 30 DGEEMN C[C@H](NC(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nnc[nH]1 ZINC000329493919 228945946 /nfs/dbraw/zinc/94/59/46/228945946.db2.gz FDCPEPMKIKREQR-WCBMZHEXSA-N 0 1 306.753 3.042 10 30 DGEEMN N#Cc1cc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)ccc1F ZINC000299753757 229398840 /nfs/dbraw/zinc/39/88/40/229398840.db2.gz ZFUIZGPHJOLNDX-MRXNPFEDSA-N 0 1 324.403 3.220 10 30 DGEEMN Cc1cc(NC2CCN(Cc3ccccn3)CC2)c(C#N)c(C)n1 ZINC000301790483 229896328 /nfs/dbraw/zinc/89/63/28/229896328.db2.gz QOEKLJXRZXSJAN-UHFFFAOYSA-N 0 1 321.428 3.042 10 30 DGEEMN Cc1ccc(NC[C@@H](C)N2CCc3sccc3C2)nc1C#N ZINC000302609493 230316858 /nfs/dbraw/zinc/31/68/58/230316858.db2.gz DTWVBVQGHSTYPE-CYBMUJFWSA-N 0 1 312.442 3.182 10 30 DGEEMN Cc1ccc2nc(CNc3nc4c(cc3C#N)CCC4)[nH]c2c1 ZINC000524794146 268047781 /nfs/dbraw/zinc/04/77/81/268047781.db2.gz BZFJEMVRFSCRJK-UHFFFAOYSA-N 0 1 303.369 3.239 10 30 DGEEMN CC(C)(C#N)c1ccccc1CN1CCCC[C@H]1c1nnc[nH]1 ZINC000182690827 278259479 /nfs/dbraw/zinc/25/94/79/278259479.db2.gz ZXLWPDKAYVFJAR-INIZCTEOSA-N 0 1 309.417 3.333 10 30 DGEEMN C=CCC[C@@H](C[N@H+](C)Cc1cnccn1)Oc1ccc(C#N)cc1 ZINC000072426506 431335612 /nfs/dbraw/zinc/33/56/12/431335612.db2.gz GAGSIZPRQXAQGQ-IBGZPJMESA-N 0 1 322.412 3.194 10 30 DGEEMN C=CCC[C@@H](CN(C)Cc1cnccn1)Oc1ccc(C#N)cc1 ZINC000072426506 431335619 /nfs/dbraw/zinc/33/56/19/431335619.db2.gz GAGSIZPRQXAQGQ-IBGZPJMESA-N 0 1 322.412 3.194 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N(C)Cc1ccc(Cl)s1 ZINC000076733976 431561023 /nfs/dbraw/zinc/56/10/23/431561023.db2.gz DFPASCMTQGPUKZ-UHFFFAOYSA-N 0 1 300.855 3.258 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1nc(-c2ccco2)cs1 ZINC000121053946 431739693 /nfs/dbraw/zinc/73/96/93/431739693.db2.gz VDVJQKRTNLYSJX-UHFFFAOYSA-N 0 1 305.403 3.240 10 30 DGEEMN Cn1cc(C#N)cc1C(=O)Nc1ccc2nc(C3CCC3)[nH]c2c1 ZINC000081728391 431799511 /nfs/dbraw/zinc/79/95/11/431799511.db2.gz VBUHOUOUQCCOKB-UHFFFAOYSA-N 0 1 319.368 3.293 10 30 DGEEMN C=CCOc1ccccc1CNCc1cnc2ccc(C#N)cn12 ZINC000123722063 431872079 /nfs/dbraw/zinc/87/20/79/431872079.db2.gz VDZKFQAASSUMFX-UHFFFAOYSA-N 0 1 318.380 3.061 10 30 DGEEMN N#Cc1ccc(CN2CCC(c3nc4ccccc4[nH]3)CC2)o1 ZINC000123900642 431878148 /nfs/dbraw/zinc/87/81/48/431878148.db2.gz WCJJMNNLYBSVCF-UHFFFAOYSA-N 0 1 306.369 3.407 10 30 DGEEMN C=CCN(CC(F)(F)F)C(=O)c1cc(-c2cccs2)[nH]n1 ZINC000127864034 431982306 /nfs/dbraw/zinc/98/23/06/431982306.db2.gz IBTPLBRSSXPPDS-UHFFFAOYSA-N 0 1 315.320 3.329 10 30 DGEEMN CC(C)CN1Cc2cccc(NC(=O)c3ccnc(C#N)c3)c2C1 ZINC000193619409 432484130 /nfs/dbraw/zinc/48/41/30/432484130.db2.gz BKEMBLLBWIPUIS-UHFFFAOYSA-N 0 1 320.396 3.177 10 30 DGEEMN C=CCOc1cccc(C[N@H+]2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)c1 ZINC000263466621 432547026 /nfs/dbraw/zinc/54/70/26/432547026.db2.gz CRYGLRKELCZZTQ-NJAFHUGGSA-N 0 1 315.413 3.469 10 30 DGEEMN C=CCCCCCN(C)C(=O)c1cnc2nc(C)ccc2c1[O-] ZINC000156076796 432588268 /nfs/dbraw/zinc/58/82/68/432588268.db2.gz OANSRCTVHGLFOD-UHFFFAOYSA-N 0 1 313.401 3.462 10 30 DGEEMN C=CC[C@@H](CO)N[C@H](C)c1ccc(F)cc1Br ZINC000186701761 432623533 /nfs/dbraw/zinc/62/35/33/432623533.db2.gz ZJEDGQGGFCANPN-KOLCDFICSA-N 0 1 302.187 3.176 10 30 DGEEMN CN(C)Cc1cc(CNc2ccc(Cl)c(C#N)n2)ccc1F ZINC000265228315 432678210 /nfs/dbraw/zinc/67/82/10/432678210.db2.gz QCXCLZUHCUIGRC-UHFFFAOYSA-N 0 1 318.783 3.419 10 30 DGEEMN Cc1ccc(-c2cc(C(=O)N(C)C3(C#N)CCC3)n[nH]2)c(C)c1 ZINC000188592121 432733721 /nfs/dbraw/zinc/73/37/21/432733721.db2.gz KZQJANUABFNJNQ-UHFFFAOYSA-N 0 1 308.385 3.212 10 30 DGEEMN C[C@@H]1[C@@H](NCc2ccc(C#N)o2)CCCN1C(=O)OC(C)(C)C ZINC000189523916 432796670 /nfs/dbraw/zinc/79/66/70/432796670.db2.gz FOEHPHWSUMBWGG-DOMZBBRYSA-N 0 1 319.405 3.029 10 30 DGEEMN O[C@@]12CCCC[C@H]1CN(CC#Cc1cccc(Cl)c1)CC2 ZINC000245980117 432873024 /nfs/dbraw/zinc/87/30/24/432873024.db2.gz YDGKDRVOZGEVNR-FUHWJXTLSA-N 0 1 303.833 3.319 10 30 DGEEMN CC#CCCCC(=O)Nc1nc2c(s1)CN(C(C)(C)C)CC2 ZINC000425037514 433079413 /nfs/dbraw/zinc/07/94/13/433079413.db2.gz KOTQAVYVFZAMOZ-UHFFFAOYSA-N 0 1 319.474 3.432 10 30 DGEEMN C=CC(C)(C)C(=O)Nc1nc2c(s1)CN(C(C)(C)C)CC2 ZINC000425046070 433084875 /nfs/dbraw/zinc/08/48/75/433084875.db2.gz TVMMBEPWEQKXTH-UHFFFAOYSA-N 0 1 307.463 3.450 10 30 DGEEMN C=CC[C@H](Cc1ccccc1)NC(=O)c1cnccc1N(C)C ZINC000413979568 433334243 /nfs/dbraw/zinc/33/42/43/433334243.db2.gz BMXVPHQUDVBKDN-MRXNPFEDSA-N 0 1 309.413 3.065 10 30 DGEEMN C=CCn1c(C)nnc1S[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000283025762 433646266 /nfs/dbraw/zinc/64/62/66/433646266.db2.gz MMOTUOJFALNVTP-MRXNPFEDSA-N 0 1 314.458 3.139 10 30 DGEEMN COc1ccc(CN2CCC(c3nccc(C)n3)CC2)cc1C#N ZINC000368329894 293116665 /nfs/dbraw/zinc/11/66/65/293116665.db2.gz URYNCUFYNMSDPB-UHFFFAOYSA-N 0 1 322.412 3.045 10 30 DGEEMN N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000371271868 293207859 /nfs/dbraw/zinc/20/78/59/293207859.db2.gz WXIMOIWUDMZWAT-SNVBAGLBSA-N 0 1 321.306 3.079 10 30 DGEEMN COc1cc(C#N)ccc1CN1CCC(c2nccc(C)n2)CC1 ZINC000363780150 434145933 /nfs/dbraw/zinc/14/59/33/434145933.db2.gz PSWVDCWYZXEFNT-UHFFFAOYSA-N 0 1 322.412 3.045 10 30 DGEEMN C=CC[C@H](C)[C@@H](C)NCc1ncn(Cc2cccc(F)c2)n1 ZINC000437103966 434215496 /nfs/dbraw/zinc/21/54/96/434215496.db2.gz CJEQYCJZAKBXHA-UONOGXRCSA-N 0 1 302.397 3.156 10 30 DGEEMN C[C@@H](NCCC(=O)NC1CCCCC1)c1ccc(C#N)cc1F ZINC000358554270 434396012 /nfs/dbraw/zinc/39/60/12/434396012.db2.gz JOZCZAUTFBWWOC-CYBMUJFWSA-N 0 1 317.408 3.187 10 30 DGEEMN [O-]C(=[NH+][C@@H]1CC[C@@H]2CCC[C@@H]2C1)N1CCC[C@H]1Cn1ccnc1 ZINC000330249185 295383222 /nfs/dbraw/zinc/38/32/22/295383222.db2.gz MMRGDWAXBPVNTN-HZMVEIRTSA-N 0 1 316.449 3.230 10 30 DGEEMN C=CCC1(C(=O)N(C)Cc2cc(C(C)(C)C)[nH]n2)CCOCC1 ZINC000424805043 434806820 /nfs/dbraw/zinc/80/68/20/434806820.db2.gz GOZLIUULAAFZGC-UHFFFAOYSA-N 0 1 319.449 3.039 10 30 DGEEMN CC#CCC[N@H+]1CCC[C@@H](NC(=O)c2ccc3ccccc3c2)C1 ZINC000462357831 434909694 /nfs/dbraw/zinc/90/96/94/434909694.db2.gz VNOOFXAOSICJHQ-HXUWFJFHSA-N 0 1 320.436 3.447 10 30 DGEEMN C=CCN(CC=C)C(=O)CN(C)[C@@H](C)Cc1ccccc1C ZINC000574030554 434943679 /nfs/dbraw/zinc/94/36/79/434943679.db2.gz ZQDBMLRRMMEBHS-KRWDZBQOSA-N 0 1 300.446 3.058 10 30 DGEEMN C=C(CC)CN1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000539094862 435540534 /nfs/dbraw/zinc/54/05/34/435540534.db2.gz VTLXFPACYHKYBH-UHFFFAOYSA-N 0 1 308.853 3.303 10 30 DGEEMN COc1cccc(F)c1[C@H](C)NCCOc1cccc(C#N)c1 ZINC000179937920 323217453 /nfs/dbraw/zinc/21/74/53/323217453.db2.gz SMQCEAZUKREHPK-ZDUSSCGKSA-N 0 1 314.360 3.436 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)NC[C@H](c1cccc(OC)c1)N(C)C ZINC000185030024 335108102 /nfs/dbraw/zinc/10/81/02/335108102.db2.gz LDHYRAORZANUBA-RHSMWYFYSA-N 0 1 304.434 3.016 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)NCCN1CC=C(C)CC1 ZINC000545858670 341143457 /nfs/dbraw/zinc/14/34/57/341143457.db2.gz JSKPZQBLQGCJAI-UHFFFAOYSA-N 0 1 319.474 3.098 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1NCc1coc(-c2ccc(F)cc2)n1 ZINC000451669845 534574780 /nfs/dbraw/zinc/57/47/80/534574780.db2.gz BBXADDDQDSMJCM-CVEARBPZSA-N 0 1 302.349 3.304 10 30 DGEEMN Cc1cccc2nc(CCC(=O)N[C@]3(C#N)CCC[C@@H](C)C3)[nH]c21 ZINC000176609593 534773345 /nfs/dbraw/zinc/77/33/45/534773345.db2.gz ZSXNUPJSUTYDAE-BFUOFWGJSA-N 0 1 324.428 3.393 10 30 DGEEMN C=CCN(CCc1ccco1)Cc1cnc2nc(C)cc(C)n12 ZINC000352929710 526327628 /nfs/dbraw/zinc/32/76/28/526327628.db2.gz HYFQYCLJWUIMMZ-UHFFFAOYSA-N 0 1 310.401 3.170 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)N[C@H]1CCN(Cc2ccccn2)C[C@@H]1C ZINC000185590437 526713604 /nfs/dbraw/zinc/71/36/04/526713604.db2.gz VTVNPHWGFHOGTG-BQFCYCMXSA-N 0 1 315.461 3.011 10 30 DGEEMN C=CCOc1ccc(C=C(C)c2nc(C)c(C#N)c(=O)[nH]2)cc1 ZINC000435338401 526831580 /nfs/dbraw/zinc/83/15/80/526831580.db2.gz CRYDSQUUQIIDSW-ZRDIBKRKSA-N 0 1 307.353 3.075 10 30 DGEEMN C=CCOc1cccc(CN2CCO[C@@H]3CC[C@H](OC)C[C@H]32)c1 ZINC000180813729 526899709 /nfs/dbraw/zinc/89/97/09/526899709.db2.gz YWPVOUANRPSJRJ-QXAKKESOSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCCC(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1 ZINC000343870819 527079700 /nfs/dbraw/zinc/07/97/00/527079700.db2.gz DAPSDXDCGHRWHI-UHFFFAOYSA-N 0 1 310.279 3.395 10 30 DGEEMN C=CCc1cccc(C(C)C)c1NC(=O)N1CCN[C@@H](C)C1 ZINC000415581873 527259138 /nfs/dbraw/zinc/25/91/38/527259138.db2.gz NYWNIBPZWDQIDI-AWEZNQCLSA-N 0 1 301.434 3.364 10 30 DGEEMN C=CCC[C@@H](C(=O)N[C@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000358163121 527423233 /nfs/dbraw/zinc/42/32/33/527423233.db2.gz IBEARHRKWHJZIW-JKSUJKDBSA-N 0 1 309.413 3.133 10 30 DGEEMN C=CCC[C@H](N[C@@H]1C[C@@H](OCC)[C@@H]1n1cccn1)c1ccco1 ZINC000340532572 527488131 /nfs/dbraw/zinc/48/81/31/527488131.db2.gz KUBBHZWSGAQZAX-BURFUSLBSA-N 0 1 315.417 3.492 10 30 DGEEMN C=CCOc1ccccc1CN(C)[C@H]1CCCc2c1cnn2C ZINC000093863990 545859857 /nfs/dbraw/zinc/85/98/57/545859857.db2.gz GIRQUNGFZYVGFR-KRWDZBQOSA-N 0 1 311.429 3.494 10 30 DGEEMN C#C[C@@H](C)NCc1cccc2c1N(C(=O)OC(C)(C)C)CC2 ZINC000229163589 546271938 /nfs/dbraw/zinc/27/19/38/546271938.db2.gz DAJCJWWMMNCEIR-CYBMUJFWSA-N 0 1 300.402 3.096 10 30 DGEEMN CN(C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1)C1CCCC1 ZINC000328747792 546481454 /nfs/dbraw/zinc/48/14/54/546481454.db2.gz QFMRCRWGWNZZAX-CYBMUJFWSA-N 0 1 318.465 3.284 10 30 DGEEMN C=CCCOCC(=O)C(C#N)c1nc2cc(F)ccc2s1 ZINC000730422104 574529349 /nfs/dbraw/zinc/52/93/49/574529349.db2.gz UFBHPZXKXBPADZ-LLVKDONJSA-N 0 1 304.346 3.204 10 30 DGEEMN C=CCN(CCNC(=O)OC(C)(C)C)Cc1ccc(OC)cc1 ZINC000733897599 574642054 /nfs/dbraw/zinc/64/20/54/574642054.db2.gz KBTALOJFCFHREW-UHFFFAOYSA-N 0 1 320.433 3.208 10 30 DGEEMN COc1ccc(CN=Nc2ccc(C)cn2)c(OC(F)F)c1 ZINC000734096387 574650855 /nfs/dbraw/zinc/65/08/55/574650855.db2.gz MTFQHRJVIZLQDD-UHFFFAOYSA-N 0 1 307.300 3.446 10 30 DGEEMN c1[nH]c(-c2ccccc2)nc1CN=Nc1cnnc2ccccc12 ZINC000741459452 574958333 /nfs/dbraw/zinc/95/83/33/574958333.db2.gz ATAWSSZMXOVSLG-UHFFFAOYSA-N 0 1 314.352 3.466 10 30 DGEEMN C#CCN1CCC[C@@H]1COC(=O)CCSc1ccc(C)cc1 ZINC000729808471 575263476 /nfs/dbraw/zinc/26/34/76/575263476.db2.gz CDFUJONJUWVRKM-MRXNPFEDSA-N 0 1 317.454 3.118 10 30 DGEEMN C#CCN1CCC[C@H]1COC(=O)c1ccc(CSCC)cc1 ZINC000729812157 575263793 /nfs/dbraw/zinc/26/37/93/575263793.db2.gz NLVRTNCGFFKQLT-KRWDZBQOSA-N 0 1 317.454 3.194 10 30 DGEEMN Cc1ncsc1C(C)N=Nc1ccc(Br)cn1 ZINC000727263357 576116816 /nfs/dbraw/zinc/11/68/16/576116816.db2.gz ZKUDGRHCTYYALR-UHFFFAOYSA-N 0 1 311.208 3.445 10 30 DGEEMN CC(=O)[C@@H](C)CCCCC(=O)C(C#N)C(=O)Nc1ccccc1 ZINC000122820418 622412838 /nfs/dbraw/zinc/41/28/38/622412838.db2.gz TXKSUZKOPQYDGU-XJKSGUPXSA-N 0 1 314.385 3.119 10 30 DGEEMN C=C(Br)CN[C@H](C)c1ccccc1-n1cccn1 ZINC000177298799 655920473 /nfs/dbraw/zinc/92/04/73/655920473.db2.gz GAPFGPZYUXWGRK-GFCCVEGCSA-N 0 1 306.207 3.432 10 30 DGEEMN C#CCCOc1ccc(CN[C@H](C)c2ccncc2OC)cc1 ZINC000189571962 658140889 /nfs/dbraw/zinc/14/08/89/658140889.db2.gz CPPDLKHKEQDROW-OAHLLOKOSA-N 0 1 310.397 3.343 10 30 DGEEMN CC(C)(C)OC(=O)N(CCN[C@@H]1CCC[C@@H]1C#N)C(C)(C)C ZINC000230974026 659361762 /nfs/dbraw/zinc/36/17/62/659361762.db2.gz IOLQSCPJTABZNX-ZIAGYGMSSA-N 0 1 309.454 3.304 10 30 DGEEMN COc1cnccc1[C@H](C)N[C@@H](C)c1ccc(OCC#N)cc1 ZINC000188776973 661944682 /nfs/dbraw/zinc/94/46/82/661944682.db2.gz VDWBZGFHSZLLFZ-KBPBESRZSA-N 0 1 311.385 3.404 10 30 DGEEMN COc1cnccc1[C@H](C)NCc1ccc(O[C@H](C)C#N)cc1 ZINC000189547694 661981390 /nfs/dbraw/zinc/98/13/90/661981390.db2.gz GXGDLABQEQYHGU-KGLIPLIRSA-N 0 1 311.385 3.232 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000089492527 662244787 /nfs/dbraw/zinc/24/47/87/662244787.db2.gz JOYXHPUWDBXATE-KXMPLOMGSA-N 0 1 303.774 3.390 10 30 DGEEMN Cc1csc([C@H](C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000089492527 662244789 /nfs/dbraw/zinc/24/47/89/662244789.db2.gz JOYXHPUWDBXATE-KXMPLOMGSA-N 0 1 303.774 3.390 10 30 DGEEMN N#CC(C(=O)Nc1ccc(F)c(Cl)c1)C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000246141319 662248455 /nfs/dbraw/zinc/24/84/55/662248455.db2.gz NWADXOXGFNJTEM-TUAOUCFPSA-N 0 1 320.751 3.173 10 30 DGEEMN C=CCSCCNCc1nc(C)c(Br)s1 ZINC000719322133 662273954 /nfs/dbraw/zinc/27/39/54/662273954.db2.gz OBOFLBBYMAQGTD-UHFFFAOYSA-N 0 1 307.282 3.223 10 30 DGEEMN COc1ccccc1OCCN(C)Cc1cc(C#N)cs1 ZINC000091900245 662324393 /nfs/dbraw/zinc/32/43/93/662324393.db2.gz HBRAFWLPNFKDAT-UHFFFAOYSA-N 0 1 302.399 3.139 10 30 DGEEMN N#Cc1ccc(N[C@@H]2CCN(C3CC3)C2)c(F)c1Br ZINC000231845519 1202600301 /nfs/dbraw/zinc/60/03/01/1202600301.db2.gz MWQIJYZVXVUWPT-SNVBAGLBSA-N 0 1 324.197 3.108 10 30 DGEEMN C=CCOc1ccc(CN[C@H](C)c2cn(C)nc2C)cc1OC ZINC000237228894 1202660011 /nfs/dbraw/zinc/66/00/11/1202660011.db2.gz MXPATGSKRWHXKS-CYBMUJFWSA-N 0 1 315.417 3.153 10 30 DGEEMN COc1cc(C2(C(=O)Nc3cc(C#N)ccc3O)CC2)ccc1C ZINC000179740537 1204320436 /nfs/dbraw/zinc/32/04/36/1204320436.db2.gz NFIUXKATURQXLG-UHFFFAOYSA-N 0 1 322.364 3.251 10 30 DGEEMN COc1ccc(CNCc2ccnc(OCC3CC3)c2)cc1C#N ZINC000174373059 1093514605 /nfs/dbraw/zinc/51/46/05/1093514605.db2.gz YVIMIJJWNXEUMK-UHFFFAOYSA-N 0 1 323.396 3.040 10 30 DGEEMN C=C(C)CN(Cc1ccccc1)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000279887244 215207740 /nfs/dbraw/zinc/20/77/40/215207740.db2.gz HKGWNTKDOJNSLN-INIZCTEOSA-N 0 1 309.413 3.435 10 30 DGEEMN N#Cc1ccc(CN2CCC(OCCc3ccccc3)CC2)o1 ZINC000092195420 193172195 /nfs/dbraw/zinc/17/21/95/193172195.db2.gz GKRVDFSUVDWGSU-UHFFFAOYSA-N 0 1 310.397 3.375 10 30 DGEEMN CCn1ccnc1[C@H](NCc1cccc(C#N)c1)C1CCOCC1 ZINC000284778162 218173744 /nfs/dbraw/zinc/17/37/44/218173744.db2.gz QEQXUVNSNFGFIV-GOSISDBHSA-N 0 1 324.428 3.032 10 30 DGEEMN CCc1nccn1[C@H]1CCCN(Cc2ccc(C#N)cc2F)C1 ZINC000105897140 194161685 /nfs/dbraw/zinc/16/16/85/194161685.db2.gz WTUSABCCTOHNHI-INIZCTEOSA-N 0 1 312.392 3.293 10 30 DGEEMN Cc1cnc(CCN(C)Cc2cn3ccccc3c2C#N)s1 ZINC000157524217 197193928 /nfs/dbraw/zinc/19/39/28/197193928.db2.gz HXIQNUNTTWTWBI-UHFFFAOYSA-N 0 1 310.426 3.250 10 30 DGEEMN C[C@@H](NC(=O)C(C#N)c1nc(-c2ccccc2)cs1)C1CC1 ZINC000358069122 533237487 /nfs/dbraw/zinc/23/74/87/533237487.db2.gz DOYGUEJPMYXRGZ-BXUZGUMPSA-N 0 1 311.410 3.332 10 30 DGEEMN CC(C)(C)OC(=O)NCCN1CCC[C@@H]1c1cccc(C#N)c1 ZINC000616633625 400189101 /nfs/dbraw/zinc/18/91/01/400189101.db2.gz OOJYRBZMNDTKIP-MRXNPFEDSA-N 0 1 315.417 3.220 10 30 DGEEMN Cc1nc2c(s1)CCC[C@@H]2CNC([O-])=[NH+]c1ccc(F)cn1 ZINC000328616833 400182628 /nfs/dbraw/zinc/18/26/28/400182628.db2.gz CCOIGJJUJIONNI-SNVBAGLBSA-N 0 1 320.393 3.432 10 30 DGEEMN C=CCOc1ccccc1CNCc1ccc([S@@](C)=O)cc1 ZINC000610591652 400279428 /nfs/dbraw/zinc/27/94/28/400279428.db2.gz DYZXVEXKZZORAK-JOCHJYFZSA-N 0 1 315.438 3.279 10 30 DGEEMN C=CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000617042065 400291199 /nfs/dbraw/zinc/29/11/99/400291199.db2.gz MSLCNLXULMDDNH-BBRMVZONSA-N 0 1 310.401 3.336 10 30 DGEEMN C=C(C)COc1cccc(NC(=O)[C@H]2CCCN2CCC)c1 ZINC000589551562 400305499 /nfs/dbraw/zinc/30/54/99/400305499.db2.gz JJQBNZNVKKDEPF-QGZVFWFLSA-N 0 1 302.418 3.454 10 30 DGEEMN C=CC[C@@H](C)NC(=O)c1n[nH]c2ccc(Br)cc21 ZINC000172323196 400820305 /nfs/dbraw/zinc/82/03/05/400820305.db2.gz HJLYHZAJPDYXLL-MRVPVSSYSA-N 0 1 308.179 3.020 10 30 DGEEMN Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1O ZINC000086170883 401175110 /nfs/dbraw/zinc/17/51/10/401175110.db2.gz UHLIUJCQLLSJKL-UHFFFAOYSA-N 0 1 322.773 3.027 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NCc1nc2ccc(C)cc2[nH]1 ZINC000623686094 401568127 /nfs/dbraw/zinc/56/81/27/401568127.db2.gz DPWRRAYMHUXOAO-UHFFFAOYSA-N 0 1 300.406 3.273 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000623828184 401584579 /nfs/dbraw/zinc/58/45/79/401584579.db2.gz MEIHQJWHEWUSGJ-UHFFFAOYSA-N 0 1 300.406 3.273 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)c2ccc(Nc3ccncc3)cc2)C1 ZINC000628487861 401606792 /nfs/dbraw/zinc/60/67/92/401606792.db2.gz NGARYSVXKRDJSI-OAHLLOKOSA-N 0 1 307.397 3.285 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)c2cccc(Br)c2O)C1 ZINC000628489599 401607051 /nfs/dbraw/zinc/60/70/51/401607051.db2.gz AUIHSXBTQYCZDW-SNVBAGLBSA-N 0 1 310.191 3.193 10 30 DGEEMN C[C@@H](NCc1ccc(F)c(C#N)c1)c1ccc2c(c1)OCCO2 ZINC000136284155 432153121 /nfs/dbraw/zinc/15/31/21/432153121.db2.gz CHJDAONEMZTZAT-GFCCVEGCSA-N 0 1 312.344 3.319 10 30 DGEEMN C[C@@H](CCOCc1ccccc1)NCc1nc(C#N)cs1 ZINC000352936827 265239192 /nfs/dbraw/zinc/23/91/92/265239192.db2.gz KMASDRBFFDFIHS-ZDUSSCGKSA-N 0 1 301.415 3.100 10 30 DGEEMN COc1cccc2c1CCN(CC#Cc1ccc(F)cc1)CC2 ZINC000489544531 274151154 /nfs/dbraw/zinc/15/11/54/274151154.db2.gz IMGRVZQMUDGSRA-UHFFFAOYSA-N 0 1 309.384 3.287 10 30 DGEEMN CC1(C)C[C@@H](NC(=O)N2CCc3cncnc3C2)c2ccccc21 ZINC000330343375 278359482 /nfs/dbraw/zinc/35/94/82/278359482.db2.gz BYAQPTHGFHKMCG-MRXNPFEDSA-N 0 1 322.412 3.171 10 30 DGEEMN C=C(C)CN(CC)CC(=O)N1CCC[C@H]1c1ccc(OC)cc1 ZINC000114712610 431406240 /nfs/dbraw/zinc/40/62/40/431406240.db2.gz VGVJMUOXBQQWPM-SFHVURJKSA-N 0 1 316.445 3.257 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)N[C@@H](C)c1ccccc1OC ZINC000076737846 431563277 /nfs/dbraw/zinc/56/32/77/431563277.db2.gz OZVBIODKITZPGG-GJZGRUSLSA-N 0 1 304.434 3.159 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N(C)[C@H](C)c1ccccc1OC ZINC000076737672 431562906 /nfs/dbraw/zinc/56/29/06/431562906.db2.gz HKZAAZCXAQPQLB-OAHLLOKOSA-N 0 1 304.434 3.113 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](c1cccc(F)c1)N(C)C ZINC000077544141 431608314 /nfs/dbraw/zinc/60/83/14/431608314.db2.gz QTCQTTOMBOBQBO-MRXNPFEDSA-N 0 1 307.413 3.036 10 30 DGEEMN CCn1cc(C2CCN(Cc3ccc(C#N)s3)CC2)cn1 ZINC000128120254 431987712 /nfs/dbraw/zinc/98/77/12/431987712.db2.gz JDFAYUGXSOAFQX-UHFFFAOYSA-N 0 1 300.431 3.216 10 30 DGEEMN C=CCNC(=O)CN[C@@H](Cc1ccccc1F)c1ccccc1 ZINC000191781532 432301586 /nfs/dbraw/zinc/30/15/86/432301586.db2.gz GXOYVUAASOJLAA-SFHVURJKSA-N 0 1 312.388 3.001 10 30 DGEEMN CC1CCN(C(=O)C2CCN(CC#Cc3ccccc3)CC2)CC1 ZINC000191951170 432319046 /nfs/dbraw/zinc/31/90/46/432319046.db2.gz MXPRVQQWUNRXMH-UHFFFAOYSA-N 0 1 324.468 3.009 10 30 DGEEMN Cc1nc([C@H]2CCCN2C[C@@H](O)c2ccc(C#N)cc2)cs1 ZINC000249456313 432348284 /nfs/dbraw/zinc/34/82/84/432348284.db2.gz NRHDSDYHZZXGGU-IAGOWNOFSA-N 0 1 313.426 3.194 10 30 DGEEMN COc1c(C)cc(C=C(C)c2nc(C)c(C#N)c(=O)[nH]2)cc1C ZINC000193610935 432483946 /nfs/dbraw/zinc/48/39/46/432483946.db2.gz FPNKSMQEFZHCMK-XYOKQWHBSA-N 0 1 309.369 3.136 10 30 DGEEMN C=CCCCCCN1CCN([C@H](C)c2nc(CC)no2)CC1 ZINC000193337150 432467006 /nfs/dbraw/zinc/46/70/06/432467006.db2.gz NDMQBLPKZPEYOB-OAHLLOKOSA-N 0 1 306.454 3.057 10 30 DGEEMN C=CC[C@H](CO)[NH2+][C@@H](CC)c1cc(Br)ccc1[O-] ZINC000186402457 432590810 /nfs/dbraw/zinc/59/08/10/432590810.db2.gz LEKXSYQNEBUWHA-YPMHNXCESA-N 0 1 314.223 3.132 10 30 DGEEMN CN(CC#Cc1ccc(OC(F)(F)F)cc1)C[C@H]1CCCO1 ZINC000156230980 432591384 /nfs/dbraw/zinc/59/13/84/432591384.db2.gz MVICZJRQGQLIPP-OAHLLOKOSA-N 0 1 313.319 3.048 10 30 DGEEMN C=CC[C@H](CO)N[C@@H](C)c1ccc(F)cc1Br ZINC000186701777 432624169 /nfs/dbraw/zinc/62/41/69/432624169.db2.gz ZJEDGQGGFCANPN-GXSJLCMTSA-N 0 1 302.187 3.176 10 30 DGEEMN Cc1ccccc1[C@H](C)N1CCN(c2ncccc2C#N)CC1 ZINC000158921717 432663588 /nfs/dbraw/zinc/66/35/88/432663588.db2.gz VBNRAUMPHVOXKY-INIZCTEOSA-N 0 1 306.413 3.145 10 30 DGEEMN CCc1nccn1[C@H]1CCCN(Cc2cc(C#N)ccc2OC)C1 ZINC000160005370 432702610 /nfs/dbraw/zinc/70/26/10/432702610.db2.gz WQLVBOLJZSDANE-KRWDZBQOSA-N 0 1 324.428 3.163 10 30 DGEEMN Cc1n[nH]c(C(=O)NC2(C#N)CCC(C(C)(C)C)CC2)c1C ZINC000274548168 432680928 /nfs/dbraw/zinc/68/09/28/432680928.db2.gz MFJVGQFCCUACFA-UHFFFAOYSA-N 0 1 302.422 3.255 10 30 DGEEMN Cc1nc([C@H]2CCCN2C[C@H](O)c2ccc(C#N)cc2)cs1 ZINC000189784188 432819181 /nfs/dbraw/zinc/81/91/81/432819181.db2.gz NRHDSDYHZZXGGU-SJORKVTESA-N 0 1 313.426 3.194 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000245544881 432841785 /nfs/dbraw/zinc/84/17/85/432841785.db2.gz STYPWLLSOCBLHC-OLMNPRSZSA-N 0 1 300.402 3.121 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CC[C@@](C)(c2ccccc2)C1 ZINC000446736446 433096103 /nfs/dbraw/zinc/09/61/03/433096103.db2.gz ULNVAUJJURYTGU-LJQANCHMSA-N 0 1 300.446 3.075 10 30 DGEEMN C=CCN1CC[C@@H](N2CCCC[C@H]2c2ccc(F)cc2)C1=O ZINC000337194551 433214650 /nfs/dbraw/zinc/21/46/50/433214650.db2.gz VKOQCXYDBBYYKN-DLBZAZTESA-N 0 1 302.393 3.140 10 30 DGEEMN C=CCN(CC=C)C(=O)CN(C)[C@H]1CCCC[C@H]1C(F)(F)F ZINC000291680162 433310514 /nfs/dbraw/zinc/31/05/14/433310514.db2.gz GWDVQFBWCCFXHM-KGLIPLIRSA-N 0 1 318.383 3.240 10 30 DGEEMN C=C(C)[C@@H](CC(=O)Nc1cccc2c1CN(C1CC1)C2)OCC ZINC000375245845 433396306 /nfs/dbraw/zinc/39/63/06/433396306.db2.gz POIPBSADNMMMLF-GOSISDBHSA-N 0 1 314.429 3.474 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](C)OC2(CCOCC2)C1 ZINC000448370492 433399332 /nfs/dbraw/zinc/39/93/32/433399332.db2.gz IPLCKAZTSYDGJS-INIZCTEOSA-N 0 1 317.429 3.021 10 30 DGEEMN CCCCc1nc2ccc(NC(=O)c3ccc(C#N)n3C)cc2[nH]1 ZINC000448808759 433558713 /nfs/dbraw/zinc/55/87/13/433558713.db2.gz FVTLFQGMOZSOAZ-UHFFFAOYSA-N 0 1 321.384 3.368 10 30 DGEEMN C=CCSc1ccccc1C(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000362397732 433694194 /nfs/dbraw/zinc/69/41/94/433694194.db2.gz RYLRPQRTLCEURS-GFCCVEGCSA-N 0 1 315.442 3.357 10 30 DGEEMN CN1CC[C@H](Nc2ccc(C#N)cn2)[C@H]1c1ccc(Cl)cc1 ZINC000301872978 433768871 /nfs/dbraw/zinc/76/88/71/433768871.db2.gz KYCUJCGSHAPASR-DOTOQJQBSA-N 0 1 312.804 3.464 10 30 DGEEMN CC(=O)Nc1ccn([C@H]2CCN(Cc3ccc(C)c(F)c3)C2)n1 ZINC000328636007 434292662 /nfs/dbraw/zinc/29/26/62/434292662.db2.gz VHGIYOHKDULOIF-HNNXBMFYSA-N 0 1 316.380 3.386 10 30 DGEEMN CC(=O)Nc1ccn([C@@H]2CCN(Cc3ccc(C)c(F)c3)C2)n1 ZINC000328636009 434293208 /nfs/dbraw/zinc/29/32/08/434293208.db2.gz VHGIYOHKDULOIF-OAHLLOKOSA-N 0 1 316.380 3.386 10 30 DGEEMN CN(C)[C@H](CNC(=O)C[C@@H]1CCCCNC1=O)c1cccs1 ZINC000328799669 434315706 /nfs/dbraw/zinc/31/57/06/434315706.db2.gz XUOQAYHJURNQFV-QWHCGFSZSA-N 0 1 323.462 3.454 10 30 DGEEMN Cc1cnn(CC2CCN(CC(=O)NC3CCCCC3)CC2)c1 ZINC000329162121 434364502 /nfs/dbraw/zinc/36/45/02/434364502.db2.gz ZLHTYRXZCQFUEK-UHFFFAOYSA-N 0 1 318.465 3.193 10 30 DGEEMN C=CC[C@H](CC)NC(=O)c1n[nH]c2ccc(Br)cc21 ZINC000410129629 434633786 /nfs/dbraw/zinc/63/37/86/434633786.db2.gz GEFKTMQYKSOSJM-JTQLQIEISA-N 0 1 322.206 3.410 10 30 DGEEMN N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@H](c2nc[nH]n2)C1 ZINC000371271867 434663139 /nfs/dbraw/zinc/66/31/39/434663139.db2.gz WXIMOIWUDMZWAT-JTQLQIEISA-N 0 1 321.306 3.079 10 30 DGEEMN C=CCN(Cc1ccccc1)C(=O)NCCN1CC=C(C)CC1 ZINC000460228205 434750281 /nfs/dbraw/zinc/75/02/81/434750281.db2.gz MSDACDJNZVNBOA-UHFFFAOYSA-N 0 1 313.445 3.036 10 30 DGEEMN C=CCN(Cc1ccc(Cl)s1)C(=O)CN1CC[C@@H](C)C1 ZINC000554597312 434938269 /nfs/dbraw/zinc/93/82/69/434938269.db2.gz NDNBWMCPIIKCRQ-GFCCVEGCSA-N 0 1 312.866 3.258 10 30 DGEEMN C=CCCCCCNC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000568184756 435403469 /nfs/dbraw/zinc/40/34/69/435403469.db2.gz HSGNJEUZSLHGPN-UHFFFAOYSA-N 0 1 321.440 3.433 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CCC[C@@H]1Cc1cccc(F)c1 ZINC000521425083 333380938 /nfs/dbraw/zinc/38/09/38/333380938.db2.gz HQIXRGHALXTTGR-GOSISDBHSA-N 0 1 318.436 3.257 10 30 DGEEMN C=CCN(CC=C)C(=O)CN(C)[C@H](C)Cc1ccc(C)cc1 ZINC000303753541 334330237 /nfs/dbraw/zinc/33/02/37/334330237.db2.gz MJWYJFKWRHSDTF-QGZVFWFLSA-N 0 1 300.446 3.058 10 30 DGEEMN CCN(CC)[C@H](C(=O)N1CCC(C)(C#N)CC1)c1ccccc1 ZINC000356969196 336567761 /nfs/dbraw/zinc/56/77/61/336567761.db2.gz HOLXZFDFXHAYCC-KRWDZBQOSA-N 0 1 313.445 3.222 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CC[C@H](c2ccc(C)cc2)C1 ZINC000542323637 341005142 /nfs/dbraw/zinc/00/51/42/341005142.db2.gz WDVZMYQQSNZPLV-HKUYNNGSSA-N 0 1 312.457 3.373 10 30 DGEEMN C=CCOc1ccc(C[NH2+][C@H](C)c2ncc(C(=O)[O-])s2)cc1 ZINC000566797977 341568366 /nfs/dbraw/zinc/56/83/66/341568366.db2.gz SKSOILHAQWBPDP-LLVKDONJSA-N 0 1 318.398 3.257 10 30 DGEEMN C=CCCCN(C)CC(=O)N(C)c1nc2ccccc2s1 ZINC000121138468 500574663 /nfs/dbraw/zinc/57/46/63/500574663.db2.gz KEDFSRRHLSFHDH-UHFFFAOYSA-N 0 1 303.431 3.157 10 30 DGEEMN Fc1ccc(C#CCN2CC[C@H](CNc3ccccn3)C2)cc1 ZINC000130362152 534463159 /nfs/dbraw/zinc/46/31/59/534463159.db2.gz VORSMJICJWHYMR-QGZVFWFLSA-N 0 1 309.388 3.006 10 30 DGEEMN COc1cc(C=NNc2ccc(C)cc2)cc([N+](=O)[O-])c1O ZINC000034800945 521992017 /nfs/dbraw/zinc/99/20/17/521992017.db2.gz BLFSNGPESUHILW-CXUHLZMHSA-N 0 1 301.302 3.063 10 30 DGEEMN COc1ccc(C#N)cc1CN1CCC[C@@H](c2nccs2)C1 ZINC000157964685 523523913 /nfs/dbraw/zinc/52/39/13/523523913.db2.gz MBDWBCDQVNGTNE-CQSZACIVSA-N 0 1 313.426 3.403 10 30 DGEEMN Cc1cccc2nc(CCC(=O)N[C@]3(C#N)CCC[C@H](C)C3)[nH]c21 ZINC000176609558 534772717 /nfs/dbraw/zinc/77/27/17/534772717.db2.gz ZSXNUPJSUTYDAE-ORAYPTAESA-N 0 1 324.428 3.393 10 30 DGEEMN C=CCN1CC[C@H](N[C@H](C)c2ccc(Cl)c(Cl)c2)C1=O ZINC000337179039 526514680 /nfs/dbraw/zinc/51/46/80/526514680.db2.gz KYCKHHUPINTGGT-YGRLFVJLSA-N 0 1 313.228 3.431 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)NC[C@@H](c1ccc(C)o1)N1CCCC1 ZINC000185396495 526699948 /nfs/dbraw/zinc/69/99/48/526699948.db2.gz ITFJLQKQOLKZDU-ZBFHGGJFSA-N 0 1 304.434 3.443 10 30 DGEEMN C=C(CNC(=O)NCc1nc2cccc(C)c2[nH]1)c1ccccc1 ZINC000354901313 526872133 /nfs/dbraw/zinc/87/21/33/526872133.db2.gz CILUULYQFIGIGP-UHFFFAOYSA-N 0 1 320.396 3.384 10 30 DGEEMN C=CCCC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1 ZINC000133920790 527068681 /nfs/dbraw/zinc/06/86/81/527068681.db2.gz BZROAGASLNOJRD-UHFFFAOYSA-N 0 1 301.312 3.101 10 30 DGEEMN C=CC[C@H](C)NC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000337506135 527136484 /nfs/dbraw/zinc/13/64/84/527136484.db2.gz OZQRWOMZLXAZOV-QMMMGPOBSA-N 0 1 308.179 3.020 10 30 DGEEMN CC(=O)c1ccc(O)c(NC(=O)C2(c3ccc(C#N)cc3)CC2)c1 ZINC000444293336 527320521 /nfs/dbraw/zinc/32/05/21/527320521.db2.gz WLTOZLURPKQADA-UHFFFAOYSA-N 0 1 320.348 3.137 10 30 DGEEMN C=CCC[C@H](N[C@@H]1C[C@H](OCC)[C@H]1n1cccn1)c1ccco1 ZINC000340532602 527488478 /nfs/dbraw/zinc/48/84/78/527488478.db2.gz KUBBHZWSGAQZAX-MVJTYMMSSA-N 0 1 315.417 3.492 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N(C)Cc1cc(C)ccc1C ZINC000429305861 527632615 /nfs/dbraw/zinc/63/26/15/527632615.db2.gz GZMPBPMDCSTRBG-KRWDZBQOSA-N 0 1 300.446 3.324 10 30 DGEEMN CCCCCCCCCC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173547637 528121905 /nfs/dbraw/zinc/12/19/05/528121905.db2.gz UJRLDPMQHOMTGX-HNNXBMFYSA-N 0 1 322.453 3.154 10 30 DGEEMN Cc1ccc2c([n-]cc(C(=O)NCC3CCSCC3)c2=O)[nH+]1 ZINC000329366737 546485721 /nfs/dbraw/zinc/48/57/21/546485721.db2.gz HALCOZLHYIWNKP-UHFFFAOYSA-N 0 1 317.414 3.092 10 30 DGEEMN C=CCn1c(C)cc(C(=O)CN2CCCCC[C@H]2CCO)c1C ZINC000342042815 546553999 /nfs/dbraw/zinc/55/39/99/546553999.db2.gz YMTKFVQDKNFITL-KRWDZBQOSA-N 0 1 318.461 3.101 10 30 DGEEMN COc1ccc(OC(F)F)c(CN=Nc2ccc(C)cn2)c1 ZINC000732924668 574588123 /nfs/dbraw/zinc/58/81/23/574588123.db2.gz CLAMVCSRMRAPFX-UHFFFAOYSA-N 0 1 307.300 3.446 10 30 DGEEMN Fc1cc(F)c(NN=Cc2ccc(-n3cncn3)cc2)cc1F ZINC000734301835 574655589 /nfs/dbraw/zinc/65/55/89/574655589.db2.gz RMOGVEXIGSHFGX-UHFFFAOYSA-N 0 1 317.274 3.131 10 30 DGEEMN C=CCSc1nc2ccccc2n1CN(C)C[C@H]1CCCO1 ZINC000738061016 576076597 /nfs/dbraw/zinc/07/65/97/576076597.db2.gz JLCYHXSEDVYPLB-CQSZACIVSA-N 0 1 317.458 3.383 10 30 DGEEMN COc1cccc(CN=Nc2ccc(C)cn2)c1OC(F)F ZINC000727260583 576116753 /nfs/dbraw/zinc/11/67/53/576116753.db2.gz ZPDQBFXDAJZUSW-UHFFFAOYSA-N 0 1 307.300 3.446 10 30 DGEEMN C=C[C@](C)(CCOC)C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000187602062 655553137 /nfs/dbraw/zinc/55/31/37/655553137.db2.gz HRNYCDDIPPUNMZ-PKOBYXMFSA-N 0 1 317.429 3.033 10 30 DGEEMN Cc1ccc(CCCC(=O)C(C#N)C(=O)NC2CCCC2)cc1 ZINC000051653828 655775527 /nfs/dbraw/zinc/77/55/27/655775527.db2.gz UDXMESICHQWWKL-KRWDZBQOSA-N 0 1 312.413 3.085 10 30 DGEEMN Cc1ccc(C(=O)/C=C/c2cnc3ccc(C#N)cn23)c(O)c1 ZINC000156702737 658936118 /nfs/dbraw/zinc/93/61/18/658936118.db2.gz OCGVFDJEMFXJAR-GQCTYLIASA-N 0 1 303.321 3.116 10 30 DGEEMN CC(C)(C)OC(=O)N(CCN[C@H]1CCC[C@H]1C#N)C(C)(C)C ZINC000230974033 659361966 /nfs/dbraw/zinc/36/19/66/659361966.db2.gz IOLQSCPJTABZNX-KBPBESRZSA-N 0 1 309.454 3.304 10 30 DGEEMN CCCCCNC(=O)C(C#N)C(=O)CSc1ccccc1C ZINC000193370018 662131808 /nfs/dbraw/zinc/13/18/08/662131808.db2.gz UYPZJFUHMHSPFT-CQSZACIVSA-N 0 1 318.442 3.102 10 30 DGEEMN N#CC(C(=O)NC1CCCCC1)C(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000246519716 662263449 /nfs/dbraw/zinc/26/34/49/662263449.db2.gz HQZWIWOBFPEJTR-ZACQAIPSSA-N 0 1 316.445 3.361 10 30 DGEEMN Fc1cccc(CNCCOC(F)(F)C(F)(F)F)c1F ZINC000720258119 662307652 /nfs/dbraw/zinc/30/76/52/662307652.db2.gz BWLRLMSZDGLIHQ-UHFFFAOYSA-N 0 1 305.193 3.226 10 30 DGEEMN CC[C@H](CC#N)N[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)C12CCC2 ZINC000405307243 1094331981 /nfs/dbraw/zinc/33/19/81/1094331981.db2.gz MVDQFRFRDVAHKD-MGPQQGTHSA-N 0 1 307.438 3.104 10 30 DGEEMN N#Cc1ccc(CN2CCC(CN3CCc4ccccc43)CC2)o1 ZINC000092405743 185316486 /nfs/dbraw/zinc/31/64/86/185316486.db2.gz RHHLDWTWWBAGPC-UHFFFAOYSA-N 0 1 321.424 3.426 10 30 DGEEMN COc1ccc(CN(C)Cc2cnc3ccc(C#N)cn23)cc1C ZINC000092787092 185341096 /nfs/dbraw/zinc/34/10/96/185341096.db2.gz NCPIJXIBJLWVEH-UHFFFAOYSA-N 0 1 320.396 3.155 10 30 DGEEMN N#Cc1ccc2ncc(CN3CCC[C@@H](c4nccs4)C3)n2c1 ZINC000092788647 185341394 /nfs/dbraw/zinc/34/13/94/185341394.db2.gz BAKFASHITLDZLO-CQSZACIVSA-N 0 1 323.425 3.042 10 30 DGEEMN COc1cc(C#N)ccc1CN[C@H](C)c1ccc2c(c1)OCCO2 ZINC000181740389 199346234 /nfs/dbraw/zinc/34/62/34/199346234.db2.gz HXHUITQYUYVTLW-CYBMUJFWSA-N 0 1 324.380 3.189 10 30 DGEEMN Cc1cccc([C@@H](C)N2CCN(c3ncccc3C#N)CC2)c1 ZINC000173843820 198259676 /nfs/dbraw/zinc/25/96/76/198259676.db2.gz SKMXIFQBAAEYCH-MRXNPFEDSA-N 0 1 306.413 3.145 10 30 DGEEMN CN1CC[C@@H](NC(=O)C2(C#N)CCCCC2)[C@@H]1c1ccccc1 ZINC000180176366 432079659 /nfs/dbraw/zinc/07/96/59/432079659.db2.gz NUNKYHZDOSAMBT-SJORKVTESA-N 0 1 311.429 3.022 10 30 DGEEMN C=CCCCC[C@H](C)NCc1nn(C)cc1Br ZINC000449483056 240236435 /nfs/dbraw/zinc/23/64/35/240236435.db2.gz FZFZYIVQJUPLAP-NSHDSACASA-N 0 1 300.244 3.407 10 30 DGEEMN C=CCCc1ccccc1NC(=O)NCc1n[nH]c(C(C)C)n1 ZINC000455375105 242183444 /nfs/dbraw/zinc/18/34/44/242183444.db2.gz CDLTYTVOFIEALV-UHFFFAOYSA-N 0 1 313.405 3.368 10 30 DGEEMN C=CCC[C@H](O)CN1CCN([C@@H](C)c2ccccc2Cl)CC1 ZINC000472743995 244314251 /nfs/dbraw/zinc/31/42/51/244314251.db2.gz CMCGOCPNXIQKPT-HOTGVXAUSA-N 0 1 322.880 3.346 10 30 DGEEMN COc1cc(OC)cc([C@@H]2CCN(Cc3ccc(C#N)o3)C2)c1 ZINC000093837993 193314263 /nfs/dbraw/zinc/31/42/63/193314263.db2.gz NCCAGNZJFBCEEI-CYBMUJFWSA-N 0 1 312.369 3.158 10 30 DGEEMN CCN(Cc1ccccc1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000126068493 284292432 /nfs/dbraw/zinc/29/24/32/284292432.db2.gz SXPVHHRIVSMYMU-LJQANCHMSA-N 0 1 319.408 3.186 10 30 DGEEMN Cc1cccc(NC[C@H]2CCN(c3nc(C)cc(C)c3C#N)C2)n1 ZINC000171365601 432127050 /nfs/dbraw/zinc/12/70/50/432127050.db2.gz DSLCDQFNWJOSPB-MRXNPFEDSA-N 0 1 321.428 3.212 10 30 DGEEMN CN1C(=O)C(=O)C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1 ZINC000020315010 182205880 /nfs/dbraw/zinc/20/58/80/182205880.db2.gz UMXRCRKTCZAVQC-HHNLSAEISA-N 0 1 319.360 3.294 10 30 DGEEMN COc1ccc([C@H](C)NCc2ccc(C#N)s2)cc1OC ZINC000135682967 432132410 /nfs/dbraw/zinc/13/24/10/432132410.db2.gz IRCCWRMJZBNWPY-NSHDSACASA-N 0 1 302.399 3.488 10 30 DGEEMN CCn1cc(C2CCN(CC#Cc3ccc(F)cc3)CC2)cn1 ZINC000157975789 197232408 /nfs/dbraw/zinc/23/24/08/197232408.db2.gz HORAZIPCZDVJPG-UHFFFAOYSA-N 0 1 311.404 3.273 10 30 DGEEMN CCCn1cc(CN2CCC(Oc3cccc(C#N)c3)CC2)cn1 ZINC000120941077 195268924 /nfs/dbraw/zinc/26/89/24/195268924.db2.gz PWKDEWWPASOQSQ-UHFFFAOYSA-N 0 1 324.428 3.208 10 30 DGEEMN C[C@@H](NCc1ccc(Cl)cn1)c1ccc(OCC#N)cc1 ZINC000182111627 533445607 /nfs/dbraw/zinc/44/56/07/533445607.db2.gz YCLOTHKCQZUCLO-GFCCVEGCSA-N 0 1 301.777 3.488 10 30 DGEEMN CC(C)[C@](C)(C#N)NC(=O)CN[C@@H](C)c1cccc(Cl)c1 ZINC000007018416 400095910 /nfs/dbraw/zinc/09/59/10/400095910.db2.gz JLXBPLZDTAZHNW-LRDDRELGSA-N 0 1 307.825 3.045 10 30 DGEEMN C=C(C)COc1cccc(NC(=O)[C@@H]2CCCN2CCC)c1 ZINC000589551560 400304961 /nfs/dbraw/zinc/30/49/61/400304961.db2.gz JJQBNZNVKKDEPF-KRWDZBQOSA-N 0 1 302.418 3.454 10 30 DGEEMN C=CCCCN(C)CC(=O)N(CCC#N)c1cccc(Cl)c1 ZINC000132513756 400559707 /nfs/dbraw/zinc/55/97/07/400559707.db2.gz ZRUVMPJPLSIAPW-UHFFFAOYSA-N 0 1 319.836 3.485 10 30 DGEEMN C/C(=C\c1cccc(C(F)(F)F)c1)CN1CC[C@](O)(CC#N)C1 ZINC000592522762 400663320 /nfs/dbraw/zinc/66/33/20/400663320.db2.gz RNJRBHLHRIAFBO-LRFDDAOPSA-N 0 1 324.346 3.459 10 30 DGEEMN C=CC[C@H]1N(C(=O)[C@H]2CCc3[nH]cnc3C2)CCCC1(C)C ZINC000614054932 400831820 /nfs/dbraw/zinc/83/18/20/400831820.db2.gz IACIMMUFEZCNJH-XJKSGUPXSA-N 0 1 301.434 3.108 10 30 DGEEMN C=C(C)[C@@H](NCCOC1CCOCC1)c1ccc(F)c(F)c1 ZINC000625340300 401104826 /nfs/dbraw/zinc/10/48/26/401104826.db2.gz MMFJAMAQNYGLNX-QGZVFWFLSA-N 0 1 311.372 3.367 10 30 DGEEMN C=C(C)[C@H](CO)N[C@H](C)c1cc(F)c(Br)cc1F ZINC000625749916 401201202 /nfs/dbraw/zinc/20/12/02/401201202.db2.gz BMDRDXWVLUZWOL-OQPBUACISA-N 0 1 320.177 3.315 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@H](c1ccccn1)C1CCC1 ZINC000625784146 401217098 /nfs/dbraw/zinc/21/70/98/401217098.db2.gz GZKQMPKLCAEVMU-QAPCUYQASA-N 0 1 313.445 3.102 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)c2cc(C)n(CCCOC)c2C)C1 ZINC000625702182 401186268 /nfs/dbraw/zinc/18/62/68/401186268.db2.gz DWIQLZWLCCYBOZ-QGZVFWFLSA-N 0 1 318.461 3.222 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)C1 ZINC000625700551 401186498 /nfs/dbraw/zinc/18/64/98/401186498.db2.gz KEEZSOOFKDURRK-LBPRGKRZSA-N 0 1 308.809 3.185 10 30 DGEEMN C=CCCC(C)(C)CNC(=O)NCc1ccc2cncn2c1 ZINC000633299738 401670663 /nfs/dbraw/zinc/67/06/63/401670663.db2.gz QYHUJFPBNNMZCO-UHFFFAOYSA-N 0 1 300.406 3.126 10 30 DGEEMN COCCN(Cc1ccc(C#N)cc1)Cc1ccc(C)nc1C ZINC000186843928 165063690 /nfs/dbraw/zinc/06/36/90/165063690.db2.gz PBVVXLCACXHPID-UHFFFAOYSA-N 0 1 309.413 3.219 10 30 DGEEMN CCCCc1nc2ccc(NC(=O)c3ccnc(C#N)c3)cc2[nH]1 ZINC000192966280 165312648 /nfs/dbraw/zinc/31/26/48/165312648.db2.gz KLEFEMOTMGGMJP-UHFFFAOYSA-N 0 1 319.368 3.424 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@@H](C)c1ccc(F)c(F)c1 ZINC000073716802 431377904 /nfs/dbraw/zinc/37/79/04/431377904.db2.gz XZJFQRBLFPZRCY-QWHCGFSZSA-N 0 1 308.372 3.205 10 30 DGEEMN C=CCCC[N@H+](C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000076735173 431560560 /nfs/dbraw/zinc/56/05/60/431560560.db2.gz KIRMSRXHGGDHNE-UHFFFAOYSA-N 0 1 302.334 3.043 10 30 DGEEMN C=CCCCN(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000076735173 431560565 /nfs/dbraw/zinc/56/05/65/431560565.db2.gz KIRMSRXHGGDHNE-UHFFFAOYSA-N 0 1 302.334 3.043 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1cc(C)c(Cl)cc1OC ZINC000121147941 431747742 /nfs/dbraw/zinc/74/77/42/431747742.db2.gz OLGMBYVJNDKYQO-UHFFFAOYSA-N 0 1 310.825 3.494 10 30 DGEEMN CCOc1ccc(CNCc2cnc3ccc(C#N)cn23)cc1F ZINC000123673080 431871743 /nfs/dbraw/zinc/87/17/43/431871743.db2.gz HBTIHIJQXIIKEN-UHFFFAOYSA-N 0 1 324.359 3.034 10 30 DGEEMN C=CCNC(=O)Nc1c(C2CC2)n[nH]c1-c1ccccc1OC ZINC000034796747 431818953 /nfs/dbraw/zinc/81/89/53/431818953.db2.gz BWKAUHKLJNQGQT-UHFFFAOYSA-N 0 1 312.373 3.270 10 30 DGEEMN N#CC(C(=O)c1scnc1C1CC1)c1nc2ccccc2[nH]1 ZINC000089964421 431887163 /nfs/dbraw/zinc/88/71/63/431887163.db2.gz CVIPIVABQKICGJ-JTQLQIEISA-N 0 1 308.366 3.387 10 30 DGEEMN COc1cc2[nH]cc(C#N)c(=O)c2cc1OCc1ccccc1 ZINC000095937936 431927290 /nfs/dbraw/zinc/92/72/90/431927290.db2.gz MZFZCPLRLZBNQM-UHFFFAOYSA-N 0 1 306.321 3.400 10 30 DGEEMN C=CCNC(=O)CN[C@H](Cc1ccccc1F)c1ccccc1 ZINC000191781550 432300650 /nfs/dbraw/zinc/30/06/50/432300650.db2.gz GXOYVUAASOJLAA-GOSISDBHSA-N 0 1 312.388 3.001 10 30 DGEEMN C[C@H]1CCCN(C(=O)C2CCN(CC#Cc3ccccc3)CC2)C1 ZINC000191945466 432317050 /nfs/dbraw/zinc/31/70/50/432317050.db2.gz KGENIHZVTQGKAZ-SFHVURJKSA-N 0 1 324.468 3.009 10 30 DGEEMN CCc1nccn1[C@H]1CCCN(Cc2ccc(C#N)c(F)c2)C1 ZINC000192009466 432323819 /nfs/dbraw/zinc/32/38/19/432323819.db2.gz ABIOZFDLJPUFRM-INIZCTEOSA-N 0 1 312.392 3.293 10 30 DGEEMN CC[C@H]1CN(Cc2ccc(C#N)o2)CCN1Cc1ccccc1 ZINC000184761246 432430228 /nfs/dbraw/zinc/43/02/28/432430228.db2.gz KXVYUNKVRZPVQU-KRWDZBQOSA-N 0 1 309.413 3.248 10 30 DGEEMN Cc1nc([C@@H](N[C@H](C)c2ccc(C#N)cc2)c2ccccc2)n[nH]1 ZINC000154164669 432478004 /nfs/dbraw/zinc/47/80/04/432478004.db2.gz BIRPHNZJDVEHCG-ACJLOTCBSA-N 0 1 317.396 3.425 10 30 DGEEMN C=CC[C@@H](CO)[NH2+][C@H](CC)c1cc(Br)ccc1[O-] ZINC000186402445 432590980 /nfs/dbraw/zinc/59/09/80/432590980.db2.gz LEKXSYQNEBUWHA-WCQYABFASA-N 0 1 314.223 3.132 10 30 DGEEMN N#Cc1cccnc1N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000225519789 432692966 /nfs/dbraw/zinc/69/29/66/432692966.db2.gz PXQXPAIATCXMFO-NSHDSACASA-N 0 1 321.306 3.079 10 30 DGEEMN C=C(C)[C@@H](NC(=O)c1[nH]nc(C)c1C)c1ccc(F)c(F)c1 ZINC000274607014 432688573 /nfs/dbraw/zinc/68/85/73/432688573.db2.gz GNEJUXMRCAMYOS-CQSZACIVSA-N 0 1 305.328 3.352 10 30 DGEEMN N#Cc1ccc(CN2CC[C@]3(O)CCCC[C@@H]3C2)c(Cl)c1 ZINC000162924390 432837628 /nfs/dbraw/zinc/83/76/28/432837628.db2.gz CJNLAFYBKSLVFU-NVXWUHKLSA-N 0 1 304.821 3.339 10 30 DGEEMN C#CCC(CC#C)C(=O)N1CCC[C@@H]1c1nc2ccc(C)cc2[nH]1 ZINC000277816920 432877110 /nfs/dbraw/zinc/87/71/10/432877110.db2.gz WUBLWTYDUAROAH-GOSISDBHSA-N 0 1 319.408 3.198 10 30 DGEEMN O=C(NC1CC1)[C@H](N[C@@H]1CCO[C@@H]1C1CC1)c1ccc(F)cc1 ZINC000330256729 432900375 /nfs/dbraw/zinc/90/03/75/432900375.db2.gz KWALJHREGDMSSZ-BRWVUGGUSA-N 0 1 318.392 3.143 10 30 DGEEMN C=C(C)[C@@H]1OCC[C@@H]1CNCc1ncc(C(F)(F)F)s1 ZINC000280585460 433097458 /nfs/dbraw/zinc/09/74/58/433097458.db2.gz HXZFMRUERUUABQ-SKDRFNHKSA-N 0 1 306.353 3.233 10 30 DGEEMN C[C@@H]1CN(Cc2cccc(Nc3cccc(C#N)n3)c2)C[C@@H](C)O1 ZINC000301867662 433767803 /nfs/dbraw/zinc/76/78/03/433767803.db2.gz VUVIOSNGVLAIMA-HUUCEWRRSA-N 0 1 322.412 3.306 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N1CCC(c2ccccn2)CC1 ZINC000363448445 434055151 /nfs/dbraw/zinc/05/51/51/434055151.db2.gz YWOALCCNYONFBM-INIZCTEOSA-N 0 1 315.461 3.074 10 30 DGEEMN C=CC[C@@H](C)[C@@H](C)NCc1ncn(Cc2cccc(F)c2)n1 ZINC000437103967 434215903 /nfs/dbraw/zinc/21/59/03/434215903.db2.gz CJEQYCJZAKBXHA-ZIAGYGMSSA-N 0 1 302.397 3.156 10 30 DGEEMN CC1(C)CN(c2ccncc2C#N)CCN1Cc1ccccc1 ZINC000399429065 434478540 /nfs/dbraw/zinc/47/85/40/434478540.db2.gz IAIYBMUUCLUITH-UHFFFAOYSA-N 0 1 306.413 3.054 10 30 DGEEMN Cc1cc(C#N)nc(Sc2nc3ccc(Cl)cc3[nH]2)n1 ZINC000552912622 434873477 /nfs/dbraw/zinc/87/34/77/434873477.db2.gz ZAWSYCYJDQORNO-UHFFFAOYSA-N 0 1 301.762 3.338 10 30 DGEEMN C=CCOc1ccc(C[NH2+][C@@H](C)c2ncc(C(=O)[O-])s2)cc1 ZINC000566797979 435289637 /nfs/dbraw/zinc/28/96/37/435289637.db2.gz SKSOILHAQWBPDP-NSHDSACASA-N 0 1 318.398 3.257 10 30 DGEEMN C=CCCCNC(=O)NC[C@@H](c1ccc(Cl)cc1)N(C)C ZINC000571015256 435670565 /nfs/dbraw/zinc/67/05/65/435670565.db2.gz NDWHIPUPUHLGOG-HNNXBMFYSA-N 0 1 309.841 3.208 10 30 DGEEMN C=CCCCCCNC(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000582249169 336394239 /nfs/dbraw/zinc/39/42/39/336394239.db2.gz HHSXZPWAFOKEPZ-MRXNPFEDSA-N 0 1 319.449 3.462 10 30 DGEEMN CC1(C#N)CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000542810430 341021434 /nfs/dbraw/zinc/02/14/34/341021434.db2.gz UFUOWGLJEAHERV-GOSISDBHSA-N 0 1 324.424 3.205 10 30 DGEEMN COc1cc(C#N)ccc1OCCN1CCC[C@@H]1c1ccco1 ZINC000158410845 522041104 /nfs/dbraw/zinc/04/11/04/522041104.db2.gz MWZKSEKGDVXCJH-OAHLLOKOSA-N 0 1 312.369 3.376 10 30 DGEEMN Cc1cccc2nc(CCC(=O)N[C@H](C#N)C3CCCCC3)[nH]c21 ZINC000177716708 534773365 /nfs/dbraw/zinc/77/33/65/534773365.db2.gz GVVRUZVRLMEUQS-MRXNPFEDSA-N 0 1 324.428 3.393 10 30 DGEEMN Cc1cccc2nc(CCC(=O)N[C@@]3(C#N)CCC[C@H](C)C3)[nH]c21 ZINC000176609576 534771578 /nfs/dbraw/zinc/77/15/78/534771578.db2.gz ZSXNUPJSUTYDAE-DJJJIMSYSA-N 0 1 324.428 3.393 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 ZINC000340761813 527249645 /nfs/dbraw/zinc/24/96/45/527249645.db2.gz SECUFHISEHFKAO-CQSZACIVSA-N 0 1 322.399 3.467 10 30 DGEEMN c1nc(-c2ccccc2)[nH]c1CN=Nc1nncc2ccccc21 ZINC000741452853 574958089 /nfs/dbraw/zinc/95/80/89/574958089.db2.gz IGOPAVNFLNZHOL-UHFFFAOYSA-N 0 1 314.352 3.466 10 30 DGEEMN Cc1cccc2c1CCC2N=Nc1ccc(S(C)(=O)=O)cc1 ZINC000729142138 575219366 /nfs/dbraw/zinc/21/93/66/575219366.db2.gz MVVOLIJCYUCVMM-UHFFFAOYSA-N 0 1 314.410 3.161 10 30 DGEEMN Fc1cccc(C2(NCC#Cc3ccccc3)CCOCC2)c1 ZINC000192117455 662088479 /nfs/dbraw/zinc/08/84/79/662088479.db2.gz HOGSIVKPWSEPMB-UHFFFAOYSA-N 0 1 309.384 3.473 10 30 DGEEMN COC(C)(C)[C@H](C)NCc1ccc(Br)cc1C#N ZINC000720200616 662306290 /nfs/dbraw/zinc/30/62/90/662306290.db2.gz JNMADWZQRCITEC-JTQLQIEISA-N 0 1 311.223 3.224 10 30 DGEEMN N#Cc1ccccc1OCCN1CCC(Oc2ccccc2)CC1 ZINC000064794375 1097244870 /nfs/dbraw/zinc/24/48/70/1097244870.db2.gz VZUXZNVULKNRHM-UHFFFAOYSA-N 0 1 322.408 3.480 10 30 DGEEMN N#Cc1ccc(NC(=O)CN2CCCC23CCC3)cc1Cl ZINC000444787264 239354573 /nfs/dbraw/zinc/35/45/73/239354573.db2.gz QRONVGHANGYXMX-UHFFFAOYSA-N 0 1 303.793 3.169 10 30 DGEEMN Cn1cc(CN2CCC(C)(C#N)CC2)c(-c2ccc(F)cc2)n1 ZINC000449231535 240081378 /nfs/dbraw/zinc/08/13/78/240081378.db2.gz PDXUQEOFNMHBSX-UHFFFAOYSA-N 0 1 312.392 3.352 10 30 DGEEMN Cc1cc(C#N)ccc1C(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000159500017 197358906 /nfs/dbraw/zinc/35/89/06/197358906.db2.gz LAJIMWRLTZMWCP-QGZVFWFLSA-N 0 1 323.396 3.027 10 30 DGEEMN CCc1nccn1[C@@H]1CCCN(Cc2ccc(C#N)cc2F)C1 ZINC000105897138 194161626 /nfs/dbraw/zinc/16/16/26/194161626.db2.gz WTUSABCCTOHNHI-MRXNPFEDSA-N 0 1 312.392 3.293 10 30 DGEEMN COCCNCc1cc(Cl)cc(Cl)c1O[C@@H](C)C#N ZINC000062733068 184251016 /nfs/dbraw/zinc/25/10/16/184251016.db2.gz ITJYYXQVKLCGJD-VIFPVBQESA-N 0 1 303.189 3.020 10 30 DGEEMN COc1cc(C#N)ccc1CN1CCC[C@@H](c2nccs2)C1 ZINC000120766546 195234232 /nfs/dbraw/zinc/23/42/32/195234232.db2.gz ONHSBZVMRLNXAC-OAHLLOKOSA-N 0 1 313.426 3.403 10 30 DGEEMN C=CCOc1ccccc1CN1CCC[C@@H]1C(=O)N(CC)CC ZINC000092510204 400177529 /nfs/dbraw/zinc/17/75/29/400177529.db2.gz NUHDCDKUABSZCV-QGZVFWFLSA-N 0 1 316.445 3.084 10 30 DGEEMN Cc1nc2c(s1)CCC[C@@H]2CNC([O-])=[NH+]c1ccccn1 ZINC000328616258 400182554 /nfs/dbraw/zinc/18/25/54/400182554.db2.gz BNAVLCVDAYKQTF-LLVKDONJSA-N 0 1 302.403 3.293 10 30 DGEEMN C=CCCC1(CNC(=O)c2ccc(CN(C)C)nc2)CCCC1 ZINC000617417765 400385045 /nfs/dbraw/zinc/38/50/45/400385045.db2.gz FYWOWNZGYDXLRN-UHFFFAOYSA-N 0 1 315.461 3.400 10 30 DGEEMN C[C@@H](NCc1ccc([S@](C)=O)cc1)c1ccc(C#N)cc1F ZINC000611589264 400428171 /nfs/dbraw/zinc/42/81/71/400428171.db2.gz WANSITKRKBWAQX-IPQOISQHSA-N 0 1 316.401 3.286 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)Nc2nc3ccccc3s2)C1 ZINC000625701835 401185508 /nfs/dbraw/zinc/18/55/08/401185508.db2.gz BYXKHZRPDCRBIN-GFCCVEGCSA-N 0 1 301.415 3.133 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)N(C)c2nc3ccccc3s2)C1 ZINC000625704561 401187535 /nfs/dbraw/zinc/18/75/35/401187535.db2.gz ONQFENAMRXXYKS-ZDUSSCGKSA-N 0 1 315.442 3.157 10 30 DGEEMN C=CC[C@H]1CCN(Cc2nc(-c3ccc(C)c(OC)c3)no2)C1 ZINC000625703391 401188283 /nfs/dbraw/zinc/18/82/83/401188283.db2.gz KPTMLBIVZSSHAQ-AWEZNQCLSA-N 0 1 313.401 3.452 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N(C)CCOc1ccc(C)cc1 ZINC000623051259 401459015 /nfs/dbraw/zinc/45/90/15/401459015.db2.gz RILFKSVEAAZTOK-KRWDZBQOSA-N 0 1 318.461 3.119 10 30 DGEEMN C=CCC[C@@H](NCc1n[nH]c(C2CCOCC2)n1)c1ccco1 ZINC000631691828 401537083 /nfs/dbraw/zinc/53/70/83/401537083.db2.gz BUDWLISJGDRYME-CQSZACIVSA-N 0 1 316.405 3.089 10 30 DGEEMN C=CCOc1c(Cl)cc(CN(C)[C@@H]2CCOC2)cc1OC ZINC000628163599 401540228 /nfs/dbraw/zinc/54/02/28/401540228.db2.gz KICDUCXSNGUEMR-CYBMUJFWSA-N 0 1 311.809 3.134 10 30 DGEEMN C=CC[C@H]1CC[N@H+](Cc2coc(-c3ccc(C(=O)[O-])cc3)n2)C1 ZINC000629366142 401680481 /nfs/dbraw/zinc/68/04/81/401680481.db2.gz HGUHJCROCLEQEL-ZDUSSCGKSA-N 0 1 312.369 3.438 10 30 DGEEMN CCCNc1ccc(C#N)cc1NC(=O)[C@H]1CCCc2[nH]ncc21 ZINC000136932995 432167306 /nfs/dbraw/zinc/16/73/06/432167306.db2.gz CNYGHPIXMNHCMN-ZDUSSCGKSA-N 0 1 323.400 3.162 10 30 DGEEMN CCCNc1ccc(C#N)cc1NC(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000136932932 432167388 /nfs/dbraw/zinc/16/73/88/432167388.db2.gz CNYGHPIXMNHCMN-CYBMUJFWSA-N 0 1 323.400 3.162 10 30 DGEEMN C=CCNC(=O)[C@@H](C)N1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000246969988 432187282 /nfs/dbraw/zinc/18/72/82/432187282.db2.gz RTVQBKQHTQTRDY-KGLIPLIRSA-N 0 1 321.490 3.137 10 30 DGEEMN C=CCC[C@H](O)CN1C[C@H](c2cc(C)ccc2C)OC[C@H]1C ZINC000247383473 432226138 /nfs/dbraw/zinc/22/61/38/432226138.db2.gz LGLYGZSKFRAOEI-ZIFCJYIRSA-N 0 1 303.446 3.392 10 30 DGEEMN C=C(Br)CN1CC[C@H](CNc2cccc(C)n2)C1 ZINC000151118471 432222389 /nfs/dbraw/zinc/22/23/89/432222389.db2.gz QREAZIBVTHSWCN-CYBMUJFWSA-N 0 1 310.239 3.032 10 30 DGEEMN Clc1cccc(C#CCN2CCCC[C@H]2c2nnc[nH]2)c1 ZINC000182734646 432222845 /nfs/dbraw/zinc/22/28/45/432222845.db2.gz HYWHNURNENSCPZ-HNNXBMFYSA-N 0 1 300.793 3.037 10 30 DGEEMN Cc1ccc(OC2CCN(Cc3ccc(C#N)cc3)CC2)nc1 ZINC000182838377 432235201 /nfs/dbraw/zinc/23/52/01/432235201.db2.gz WHGYXKVXZWGATO-UHFFFAOYSA-N 0 1 307.397 3.305 10 30 DGEEMN CC(C)(C)[N@@H+](CC#Cc1ccccc1)Cc1ncccc1C(=O)[O-] ZINC000065434696 278338629 /nfs/dbraw/zinc/33/86/29/278338629.db2.gz FHNKMNJLKQKUNV-UHFFFAOYSA-N 0 1 322.408 3.432 10 30 DGEEMN Clc1ccc(C#CCN2CCCC[C@@H]2c2nnc[nH]2)cc1 ZINC000182725180 279291752 /nfs/dbraw/zinc/29/17/52/279291752.db2.gz UVNULTXKAKEBPJ-OAHLLOKOSA-N 0 1 300.793 3.037 10 30 DGEEMN C=CCN(CCOCC(F)(F)F)Cc1cccc([N+](=O)[O-])c1 ZINC000068825489 431143687 /nfs/dbraw/zinc/14/36/87/431143687.db2.gz DSZBNCSNQSJBRH-UHFFFAOYSA-N 0 1 318.295 3.162 10 30 DGEEMN C=CCNC(=O)[C@H](C)N[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000070742992 431257884 /nfs/dbraw/zinc/25/78/84/431257884.db2.gz LUOAPPLGHDSADS-ZJUUUORDSA-N 0 1 301.217 3.335 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@H](C)c1ccc(F)c(F)c1 ZINC000073716801 431378791 /nfs/dbraw/zinc/37/87/91/431378791.db2.gz XZJFQRBLFPZRCY-OLZOCXBDSA-N 0 1 308.372 3.205 10 30 DGEEMN CC(C)Oc1ccccc1CNCc1cnc2ccc(C#N)cn12 ZINC000123406178 431863977 /nfs/dbraw/zinc/86/39/77/431863977.db2.gz RMZRPGWVCLDRDD-UHFFFAOYSA-N 0 1 320.396 3.283 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@H](C)c1ccc(C)c(F)c1 ZINC000126687917 431955978 /nfs/dbraw/zinc/95/59/78/431955978.db2.gz DSYLMEVQYAXYNL-CABCVRRESA-N 0 1 304.409 3.374 10 30 DGEEMN CN(CC[N@H+](C)Cc1ccc(C#N)cc1)Cc1ccc(F)cc1 ZINC000173190663 432262892 /nfs/dbraw/zinc/26/28/92/432262892.db2.gz NMTYVZBWCUBPSK-UHFFFAOYSA-N 0 1 311.404 3.261 10 30 DGEEMN CCCCCNC(=O)C1CCN(CC#Cc2ccccc2)CC1 ZINC000191936615 432316993 /nfs/dbraw/zinc/31/69/93/432316993.db2.gz JEEQQMKGXXNRJK-UHFFFAOYSA-N 0 1 312.457 3.057 10 30 DGEEMN C(#Cc1ccccc1)CN(C[C@H]1CCCO1)[C@H]1CCSC1 ZINC000248911647 432330043 /nfs/dbraw/zinc/33/00/43/432330043.db2.gz YDOTZKIUXLOLKY-ZWKOTPCHSA-N 0 1 301.455 3.025 10 30 DGEEMN CCCCNC(=O)C1(NCC#Cc2ccccc2)CCCCC1 ZINC000192115952 432333601 /nfs/dbraw/zinc/33/36/01/432333601.db2.gz UURXCZFEXYBLHX-UHFFFAOYSA-N 0 1 312.457 3.247 10 30 DGEEMN COc1ccc(CONC(=O)C(C)(C)c2ccccc2)cc1C#N ZINC000153236590 432393759 /nfs/dbraw/zinc/39/37/59/432393759.db2.gz WXJVGAFKVZPUHI-UHFFFAOYSA-N 0 1 324.380 3.092 10 30 DGEEMN C=C(C)[C@H](NC(=O)c1[nH]nc(C)c1C)c1ccc(F)c(F)c1 ZINC000274607011 432688477 /nfs/dbraw/zinc/68/84/77/432688477.db2.gz GNEJUXMRCAMYOS-AWEZNQCLSA-N 0 1 305.328 3.352 10 30 DGEEMN [O-]C(=[NH+][C@@H]1CC[C@@H]2CCC[C@@H]2C1)N1CCC[C@@H]1Cn1ccnc1 ZINC000330249186 432899768 /nfs/dbraw/zinc/89/97/68/432899768.db2.gz MMRGDWAXBPVNTN-YLFCFFPRSA-N 0 1 316.449 3.230 10 30 DGEEMN C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1ccc2nc(C(F)F)[nH]c2c1 ZINC000278793431 432902149 /nfs/dbraw/zinc/90/21/49/432902149.db2.gz QLPHKKVJOCNGRC-ZWNOBZJWSA-N 0 1 321.327 3.420 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1N[C@@H](C)c1ncc(-c2ccccc2)n1C ZINC000453330870 433096284 /nfs/dbraw/zinc/09/62/84/433096284.db2.gz BHQMHYUNMXVHSZ-LESCRADOSA-N 0 1 311.429 3.471 10 30 DGEEMN C=CCn1c(C)nnc1S[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000283025757 433646441 /nfs/dbraw/zinc/64/64/41/433646441.db2.gz MMOTUOJFALNVTP-INIZCTEOSA-N 0 1 314.458 3.139 10 30 DGEEMN C=CCN(CC=C)C(=O)CN[C@@H](C)c1ccc2ncsc2c1 ZINC000362572265 433765709 /nfs/dbraw/zinc/76/57/09/433765709.db2.gz GLMAWTZOFAVHIH-ZDUSSCGKSA-N 0 1 315.442 3.148 10 30 DGEEMN C=CCN(CC=C)C(=O)CN[C@H](C)c1ccc2ncsc2c1 ZINC000362572264 433767095 /nfs/dbraw/zinc/76/70/95/433767095.db2.gz GLMAWTZOFAVHIH-CYBMUJFWSA-N 0 1 315.442 3.148 10 30 DGEEMN C[C@@H](C#N)Oc1ccc(CN2CCCC[C@H]2c2ccnn2C)cc1 ZINC000376672859 433796077 /nfs/dbraw/zinc/79/60/77/433796077.db2.gz OZWZHVYPBIDTMH-KXBFYZLASA-N 0 1 324.428 3.438 10 30 DGEEMN C#CC[C@@H](Cc1ccccc1)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000285185862 433917646 /nfs/dbraw/zinc/91/76/46/433917646.db2.gz ROKYIGYARQYMMQ-PMACEKPBSA-N 0 1 320.436 3.040 10 30 DGEEMN C[N@H+]1CCC[C@@H](CNC(=O)CC(C)(C)C#N)[C@H]1c1cccs1 ZINC000377461797 433884032 /nfs/dbraw/zinc/88/40/32/433884032.db2.gz BNCMIKUIRUGTRS-BBRMVZONSA-N 0 1 319.474 3.187 10 30 DGEEMN Cc1ccnc(C2CCN(CC#Cc3ccc(F)cc3)CC2)n1 ZINC000363782252 434144637 /nfs/dbraw/zinc/14/46/37/434144637.db2.gz UHXZKEGKPGTSAX-UHFFFAOYSA-N 0 1 309.388 3.155 10 30 DGEEMN C=CCCCC(=O)NC1(C#N)CCN(Cc2ccccc2)CC1 ZINC000378480113 434196514 /nfs/dbraw/zinc/19/65/14/434196514.db2.gz DWFBAYDRWPRFGY-UHFFFAOYSA-N 0 1 311.429 3.017 10 30 DGEEMN CCCCO[C@H](C)C(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328622567 434290551 /nfs/dbraw/zinc/29/05/51/434290551.db2.gz IMECHOOBCIWSMM-PVAVHDDUSA-N 0 1 319.449 3.236 10 30 DGEEMN C[N@H+]1CC[C@@H](CNC(=O)Nc2ccsc2)[C@@H]1c1cccnc1 ZINC000328619957 434292518 /nfs/dbraw/zinc/29/25/18/434292518.db2.gz GNTSPSNVSQVITB-ZFWWWQNUSA-N 0 1 316.430 3.162 10 30 DGEEMN CC1CCN(C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329273027 434381973 /nfs/dbraw/zinc/38/19/73/434381973.db2.gz JUQZIGHKGWDUOW-CQSZACIVSA-N 0 1 318.465 3.141 10 30 DGEEMN C[C@H](NCc1cccc(-n2cncn2)c1)c1ccc(C#N)cc1F ZINC000358556368 434395600 /nfs/dbraw/zinc/39/56/00/434395600.db2.gz AUSRXFLJBOXACP-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN C[C@@H](N[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(C#N)cc1F ZINC000358560222 434396166 /nfs/dbraw/zinc/39/61/66/434396166.db2.gz QJUGEUHUVDFRFU-HIFRSBDPSA-N 0 1 323.371 3.153 10 30 DGEEMN C=CCCCS(=O)(=O)Nc1ccc2c(ccnc2N(C)C)c1 ZINC000451066681 434550604 /nfs/dbraw/zinc/55/06/04/434550604.db2.gz DFYBVMRIFYCRJW-UHFFFAOYSA-N 0 1 319.430 3.009 10 30 DGEEMN [O-]C(N[C@@H]1CCc2ccccc2C1)=[NH+][C@@H]1CCC[C@@H]2OCC[C@@H]21 ZINC000329964500 295384051 /nfs/dbraw/zinc/38/40/51/295384051.db2.gz QORJBWHOVGSTIU-TVFCKZIOSA-N 0 1 314.429 3.005 10 30 DGEEMN [O-]C(N[C@@H]1CCC[C@@H]2OCC[C@@H]21)=[NH+][C@@H]1CCc2ccccc2C1 ZINC000329964500 295384052 /nfs/dbraw/zinc/38/40/52/295384052.db2.gz QORJBWHOVGSTIU-TVFCKZIOSA-N 0 1 314.429 3.005 10 30 DGEEMN C=CCCO[C@@H](C)C(=O)Nc1cccc2c1CN(C1CC1)C2 ZINC000371566938 434732448 /nfs/dbraw/zinc/73/24/48/434732448.db2.gz XZNQOCNXFMRGGN-ZDUSSCGKSA-N 0 1 300.402 3.084 10 30 DGEEMN C=CCOCC(=O)N1CCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000440749384 434740147 /nfs/dbraw/zinc/74/01/47/434740147.db2.gz BGNIYGIDMGLBIZ-CQSZACIVSA-N 0 1 319.792 3.082 10 30 DGEEMN C=CCC1(C(=O)Nc2nc3ccc(F)cc3[nH]2)CCOCC1 ZINC000424848435 434816834 /nfs/dbraw/zinc/81/68/34/434816834.db2.gz HAZDPJPADRTZBQ-UHFFFAOYSA-N 0 1 303.337 3.013 10 30 DGEEMN CC#CCC[N@H+]1CCC[C@H](NC(=O)c2ccc3ccccc3c2)C1 ZINC000462357830 434909226 /nfs/dbraw/zinc/90/92/26/434909226.db2.gz VNOOFXAOSICJHQ-FQEVSTJZSA-N 0 1 320.436 3.447 10 30 DGEEMN Cc1ccc2nc([C@@H]3CCCN3c3nc(C)cc(C#N)n3)[nH]c2c1 ZINC000565850569 315291996 /nfs/dbraw/zinc/29/19/96/315291996.db2.gz QWTAYVHIYACZEO-INIZCTEOSA-N 0 1 318.384 3.183 10 30 DGEEMN COc1ccc([C@H](C)NCc2cnc3ccc(C#N)cn23)cc1F ZINC000180270399 323225208 /nfs/dbraw/zinc/22/52/08/323225208.db2.gz FCVHOONVZJDYCP-LBPRGKRZSA-N 0 1 324.359 3.204 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)NC[C@@H](c1cccc(OC)c1)N(C)C ZINC000185029988 335108088 /nfs/dbraw/zinc/10/80/88/335108088.db2.gz LDHYRAORZANUBA-PBHICJAKSA-N 0 1 304.434 3.016 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)NC[C@@H](c1cccc(OC)c1)N(C)C ZINC000185029968 335108258 /nfs/dbraw/zinc/10/82/58/335108258.db2.gz LDHYRAORZANUBA-YOEHRIQHSA-N 0 1 304.434 3.016 10 30 DGEEMN COC(=O)[C@@H](C)[C@@H](NCC#Cc1ccccc1)c1ccccc1 ZINC000192115118 340562267 /nfs/dbraw/zinc/56/22/67/340562267.db2.gz NCGGAVXTBXLTCX-QFBILLFUSA-N 0 1 307.393 3.178 10 30 DGEEMN C=CC[C@@H](CO)NCc1csc(-c2ccc(Cl)cc2)n1 ZINC000545960198 341148483 /nfs/dbraw/zinc/14/84/83/341148483.db2.gz GNXWOUNCGMFDLG-ZDUSSCGKSA-N 0 1 308.834 3.490 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1NCc1c(F)cccc1Br ZINC000451684277 534574298 /nfs/dbraw/zinc/57/42/98/534574298.db2.gz UZOPNBXXUSPYHV-KGLIPLIRSA-N 0 1 314.198 3.411 10 30 DGEEMN C=CCN(CCc1ccccc1)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000133776658 526312834 /nfs/dbraw/zinc/31/28/34/526312834.db2.gz BKTLZLRQASQBPE-INIZCTEOSA-N 0 1 309.413 3.087 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N1CC2(CCCC2)OC(C)(C)C1 ZINC000443329728 526536247 /nfs/dbraw/zinc/53/62/47/526536247.db2.gz BUAGNGGVKBDILY-MRXNPFEDSA-N 0 1 322.493 3.223 10 30 DGEEMN C=CCOCCN1CCN([C@@H](C)c2ccccc2Cl)CC1 ZINC000338893499 526772129 /nfs/dbraw/zinc/77/21/29/526772129.db2.gz FEWBYCRUYFQNCE-HNNXBMFYSA-N 0 1 308.853 3.221 10 30 DGEEMN C=CCOc1ccc(CN2CCc3ccccc3[C@H]2CO)cc1 ZINC000353669486 526871458 /nfs/dbraw/zinc/87/14/58/526871458.db2.gz COGYFFHAICOPGC-HXUWFJFHSA-N 0 1 309.409 3.343 10 30 DGEEMN C=CCCC(=O)N1CCC[C@@H](c2nnc(-c3ccccc3)[nH]2)C1 ZINC000181343509 527069748 /nfs/dbraw/zinc/06/97/48/527069748.db2.gz BZQSPXUOTZRSPN-OAHLLOKOSA-N 0 1 310.401 3.144 10 30 DGEEMN C=CCCCN(C)C(=O)[C@@H]1CCCCN1Cc1ccccc1 ZINC000342476307 527187332 /nfs/dbraw/zinc/18/73/32/527187332.db2.gz PWGXTEMSFVDWFY-SFHVURJKSA-N 0 1 300.446 3.466 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000359505974 527274483 /nfs/dbraw/zinc/27/44/83/527274483.db2.gz HHLRQGSQDPIYLC-AWEZNQCLSA-N 0 1 322.399 3.467 10 30 DGEEMN COc1cccc2c1CCN(Cc1cccc(C#N)c1F)CC2 ZINC000489532274 536942064 /nfs/dbraw/zinc/94/20/64/536942064.db2.gz IDTZDRBERUHSPX-UHFFFAOYSA-N 0 1 310.372 3.307 10 30 DGEEMN COc1ccc(CN=Nc2ccc(C)cn2)cc1OC(F)F ZINC000727260565 576116796 /nfs/dbraw/zinc/11/67/96/576116796.db2.gz YQNWENILKGAUBL-UHFFFAOYSA-N 0 1 307.300 3.446 10 30 DGEEMN C#CCN(CC#C)CCC(=O)Nc1ccccc1-c1ccccc1 ZINC000072907037 660227253 /nfs/dbraw/zinc/22/72/53/660227253.db2.gz WIMISLYOACKKSQ-UHFFFAOYSA-N 0 1 316.404 3.251 10 30 DGEEMN C=CCCCN(C)C(=O)c1ccc2c(c1)[nH]c(=S)[nH]c2=O ZINC000077108073 655640642 /nfs/dbraw/zinc/64/06/42/655640642.db2.gz AHQUFNNSDXQJND-UHFFFAOYSA-N 0 1 303.387 3.036 10 30 DGEEMN O=C(C=Cc1c[nH]c(-c2ccccc2)n1)c1ccc(O)cc1O ZINC000176954653 655884330 /nfs/dbraw/zinc/88/43/30/655884330.db2.gz GQNUMFPKEOKCKQ-RMKNXTFCSA-N 0 1 306.321 3.384 10 30 DGEEMN N#CC(C(=O)NCc1ccccc1)C(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000076826168 662001285 /nfs/dbraw/zinc/00/12/85/662001285.db2.gz JKPQXJRCIPFKGJ-KURKYZTESA-N 0 1 324.424 3.228 10 30 DGEEMN N#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000246151467 662248753 /nfs/dbraw/zinc/24/87/53/662248753.db2.gz PEAIPXMDIWGIPS-MJBXVCDLSA-N 0 1 302.761 3.033 10 30 DGEEMN N#Cc1csc(CNCCc2cccc(Br)c2)n1 ZINC000313719968 1199772746 /nfs/dbraw/zinc/77/27/46/1199772746.db2.gz UQALWAPNICGVGB-UHFFFAOYSA-N 0 1 322.231 3.110 10 30 DGEEMN N#Cc1ccc(F)cc1C[N@H+](CCC(=O)[O-])Cc1ccccc1 ZINC000692437748 976476204 /nfs/dbraw/zinc/47/62/04/976476204.db2.gz WSUFQCMAGPZQCU-UHFFFAOYSA-N 0 1 312.344 3.174 10 30 DGEEMN N#Cc1ccc(F)cc1C[N@@H+](CCC(=O)[O-])Cc1ccccc1 ZINC000692437748 976476211 /nfs/dbraw/zinc/47/62/11/976476211.db2.gz WSUFQCMAGPZQCU-UHFFFAOYSA-N 0 1 312.344 3.174 10 30 DGEEMN Cn1c(=O)sc2cc(/C=C\C(=O)c3ccccc3O)ccc21 ZINC000588598940 1082838871 /nfs/dbraw/zinc/83/88/71/1082838871.db2.gz KZOIBVGXOZLLOY-CLFYSBASSA-N 0 1 311.362 3.202 10 30 DGEEMN CC(C)c1noc2ncc(C(=O)Nc3cc(C#N)ccc3O)cc21 ZINC000176408119 1087727057 /nfs/dbraw/zinc/72/70/57/1087727057.db2.gz SOKXHBCZLYWIFW-UHFFFAOYSA-N 0 1 322.324 3.176 10 30 DGEEMN CN(CCC#N)c1ccc(CNCc2ccc(Cl)cn2)cc1 ZINC000182685378 529870304 /nfs/dbraw/zinc/87/03/04/529870304.db2.gz GPKGSCXRCNSIOG-UHFFFAOYSA-N 0 1 314.820 3.375 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000172346367 198083652 /nfs/dbraw/zinc/08/36/52/198083652.db2.gz CUASMQYIQNRAOZ-OAHLLOKOSA-N 0 1 305.422 3.024 10 30 DGEEMN C[C@@H](NCc1ccc(C#N)o1)c1ccc(NC(=O)C2CC2)cc1 ZINC000174255250 198310680 /nfs/dbraw/zinc/31/06/80/198310680.db2.gz IKAMCNVNWPDQFL-GFCCVEGCSA-N 0 1 309.369 3.351 10 30 DGEEMN C[C@@H](NCc1ccc(C#N)cc1F)c1ccc(-n2ccnn2)cc1 ZINC000179098451 432040604 /nfs/dbraw/zinc/04/06/04/432040604.db2.gz YIDJEDMVZNNCKX-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN CCN1CCC[C@@H]1CN(C)c1ccc(C#N)cc1Br ZINC000168566012 432068444 /nfs/dbraw/zinc/06/84/44/432068444.db2.gz YAUCKQGSHNVJAF-CYBMUJFWSA-N 0 1 322.250 3.241 10 30 DGEEMN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@H](C)[C@@H]1c1cccc(F)c1 ZINC000472320547 244297905 /nfs/dbraw/zinc/29/79/05/244297905.db2.gz ORUFMNBOOIKCMV-HNAYVOBHSA-N 0 1 316.420 3.409 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CC[C@H](C)[C@@H]1c1cccc(F)c1 ZINC000472320547 244297908 /nfs/dbraw/zinc/29/79/08/244297908.db2.gz ORUFMNBOOIKCMV-HNAYVOBHSA-N 0 1 316.420 3.409 10 30 DGEEMN Cc1cc(S(=O)(=O)Nc2ccc(C#N)cc2)c(Cl)cc1F ZINC000120536753 284171706 /nfs/dbraw/zinc/17/17/06/284171706.db2.gz FHECHFJKNZCFDB-UHFFFAOYSA-N 0 1 324.764 3.460 10 30 DGEEMN CN(C)CC#Cc1ccc2cc(-c3[nH]nc4cccnc43)[nH]c2c1 ZINC000066075374 184386972 /nfs/dbraw/zinc/38/69/72/184386972.db2.gz CATNPGATOOPPKF-UHFFFAOYSA-N 0 1 315.380 3.019 10 30 DGEEMN CCOCCN1CC[N@H+]([C@H](C)c2cccc(C#N)c2)C[C@H]1CC ZINC000249264332 285065226 /nfs/dbraw/zinc/06/52/26/285065226.db2.gz IMOYDXHVQMQJGL-VQIMIIECSA-N 0 1 315.461 3.052 10 30 DGEEMN N#Cc1ccc(CN2CCC(c3nnc4ccccn43)CC2)s1 ZINC000120923761 195265610 /nfs/dbraw/zinc/26/56/10/195265610.db2.gz QOPLCYMQYBLYLT-UHFFFAOYSA-N 0 1 323.425 3.042 10 30 DGEEMN CC(C)N1CCc2nc(/C=C/c3ccc(C#N)cn3)sc2C1 ZINC000378640153 257235425 /nfs/dbraw/zinc/23/54/25/257235425.db2.gz HPCDCRBSRVOTSO-AATRIKPKSA-N 0 1 310.426 3.347 10 30 DGEEMN N#Cc1ccsc1C(=O)NCc1nc2ccc(Cl)cc2[nH]1 ZINC000609532763 400174545 /nfs/dbraw/zinc/17/45/45/400174545.db2.gz NQYFZBPNUQRXCV-UHFFFAOYSA-N 0 1 316.773 3.079 10 30 DGEEMN C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(C)Cc1ccccc1 ZINC000025417873 400237025 /nfs/dbraw/zinc/23/70/25/400237025.db2.gz ANCMRLFOCAXYLH-OAHLLOKOSA-N 0 1 307.397 3.212 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)c2cc(C)n([C@@H](C)COC)c2C)C1 ZINC000625702887 401185294 /nfs/dbraw/zinc/18/52/94/401185294.db2.gz JNPWPNVEOKRJFY-RDJZCZTQSA-N 0 1 318.461 3.393 10 30 DGEEMN C=CC[C@H]1CCN(Cc2nc3sc(C)c(C)c3c(N)n2)C1 ZINC000625703804 401187469 /nfs/dbraw/zinc/18/74/69/401187469.db2.gz SSKUUQYWBGCCSB-LBPRGKRZSA-N 0 1 302.447 3.288 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)Nc2ccc(OC(F)F)cc2)C1 ZINC000625705830 401188316 /nfs/dbraw/zinc/18/83/16/401188316.db2.gz ZOILAEZGDKQVDE-GFCCVEGCSA-N 0 1 310.344 3.125 10 30 DGEEMN C=CCOc1c(Cl)cc(CN[C@H](C)c2cn[nH]c2)cc1OC ZINC000623474865 401526581 /nfs/dbraw/zinc/52/65/81/401526581.db2.gz SZXUWYXIRZZBDE-LLVKDONJSA-N 0 1 321.808 3.487 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)NC[C@@H](c2ccc(F)cc2)N(C)C)C1 ZINC000623630253 401559164 /nfs/dbraw/zinc/55/91/64/401559164.db2.gz ABLZFPIGMUMTBM-PBHICJAKSA-N 0 1 319.424 3.036 10 30 DGEEMN Cc1nccn1-c1ccc([C@H](C)NC[C@H](C#N)CCC#N)cc1 ZINC000183681797 228375684 /nfs/dbraw/zinc/37/56/84/228375684.db2.gz VGVFARIKPORTEI-HOCLYGCPSA-N 0 1 307.401 3.275 10 30 DGEEMN C[C@H](NCC#Cc1ccc(C(F)(F)F)cc1)c1ccnn1C ZINC000193013023 279458402 /nfs/dbraw/zinc/45/84/02/279458402.db2.gz MOEDJBKEOQJZHN-LBPRGKRZSA-N 0 1 307.319 3.141 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N1CCC[C@@H]1c1ccc(OC)cc1 ZINC000076738348 431562464 /nfs/dbraw/zinc/56/24/64/431562464.db2.gz NAENJKZJXHOUEJ-GOSISDBHSA-N 0 1 316.445 3.257 10 30 DGEEMN Cc1ccccc1CCCN1CCN(c2ncccc2C#N)CC1 ZINC000084676733 431832243 /nfs/dbraw/zinc/83/22/43/431832243.db2.gz JWQYHQGFEDUSIT-UHFFFAOYSA-N 0 1 320.440 3.017 10 30 DGEEMN C=CCN(CCC(=O)NC(C)C)Cc1ccc(Cl)s1 ZINC000046502978 431897792 /nfs/dbraw/zinc/89/77/92/431897792.db2.gz BBLHSXODXKQOMR-UHFFFAOYSA-N 0 1 300.855 3.304 10 30 DGEEMN CCC[C@H](C)NC(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000191974577 432320288 /nfs/dbraw/zinc/32/02/88/432320288.db2.gz GXBPEGMMAPPGMI-HKUYNNGSSA-N 0 1 312.457 3.055 10 30 DGEEMN C(#Cc1ccccc1)CN1CCC(OC[C@H]2CCCCO2)CC1 ZINC000192061504 432329122 /nfs/dbraw/zinc/32/91/22/432329122.db2.gz ZSDYPERDNFMGJE-HXUWFJFHSA-N 0 1 313.441 3.088 10 30 DGEEMN COC(=O)[C@H](C)[C@H](NCC#Cc1ccccc1)c1ccccc1 ZINC000192115112 432333762 /nfs/dbraw/zinc/33/37/62/432333762.db2.gz NCGGAVXTBXLTCX-APWZRJJASA-N 0 1 307.393 3.178 10 30 DGEEMN Cc1nc([C@@H]2CCCN2C[C@@H](O)c2ccc(C#N)cc2)cs1 ZINC000249456309 432348304 /nfs/dbraw/zinc/34/83/04/432348304.db2.gz NRHDSDYHZZXGGU-DLBZAZTESA-N 0 1 313.426 3.194 10 30 DGEEMN C=CCC1(C(=O)NCc2ccc(F)c(CN(C)C)c2)CCC1 ZINC000191838712 432308461 /nfs/dbraw/zinc/30/84/61/432308461.db2.gz YVOVEODVJUHHGD-UHFFFAOYSA-N 0 1 304.409 3.250 10 30 DGEEMN C=CCC[C@@H](NC(=O)N1CC[N@H+]2CCC[C@@H]2C1)c1ccccc1 ZINC000178453283 432738580 /nfs/dbraw/zinc/73/85/80/432738580.db2.gz BKUCQKVIEQWKBM-QZTJIDSGSA-N 0 1 313.445 3.184 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000245544882 432841700 /nfs/dbraw/zinc/84/17/00/432841700.db2.gz STYPWLLSOCBLHC-ZTFGCOKTSA-N 0 1 300.402 3.121 10 30 DGEEMN CC(=O)c1cc(C(=O)[C@H](C#N)c2nccc3ccccc32)n(C)c1 ZINC000361542944 433236292 /nfs/dbraw/zinc/23/62/92/433236292.db2.gz IUGZKLRKORVHPI-MRXNPFEDSA-N 0 1 317.348 3.266 10 30 DGEEMN C#CCN1CCC(C(=O)N(C)[C@H](C)c2ccc(Cl)cc2)CC1 ZINC000299130709 433328213 /nfs/dbraw/zinc/32/82/13/433328213.db2.gz DJBNLYKZFXKGHS-CQSZACIVSA-N 0 1 318.848 3.205 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](C)O[C@@]2(CCO[C@H]2C)C1 ZINC000448368589 433397047 /nfs/dbraw/zinc/39/70/47/433397047.db2.gz WSUSYGHBZLLREA-BXWFABGCSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)cc1 ZINC000448377199 433406092 /nfs/dbraw/zinc/40/60/92/433406092.db2.gz RGWQWYGVLKCYBN-FRQCXROJSA-N 0 1 317.429 3.020 10 30 DGEEMN C#CC[C@H](NCc1cc(-c2cccnc2)n[nH]1)c1ccccc1 ZINC000362118551 433534601 /nfs/dbraw/zinc/53/46/01/433534601.db2.gz OPWVHPWAGDBCKY-SFHVURJKSA-N 0 1 302.381 3.326 10 30 DGEEMN C[C@H]1CN(Cc2cccc(Nc3cccc(C#N)n3)c2)C[C@H](C)O1 ZINC000301867661 433767394 /nfs/dbraw/zinc/76/73/94/433767394.db2.gz VUVIOSNGVLAIMA-GJZGRUSLSA-N 0 1 322.412 3.306 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCCC[C@H]2c2ccnn2C)cc1 ZINC000376672856 433798259 /nfs/dbraw/zinc/79/82/59/433798259.db2.gz OZWZHVYPBIDTMH-BEFAXECRSA-N 0 1 324.428 3.438 10 30 DGEEMN C=CCCCCCCNC(=O)N1CCC(c2cnc[nH]2)CC1 ZINC000377046768 433846212 /nfs/dbraw/zinc/84/62/12/433846212.db2.gz ZDWYKRDHIPLDKV-UHFFFAOYSA-N 0 1 304.438 3.435 10 30 DGEEMN Cn1nccc1[C@@H]1CCCCN1CCCOc1ccc(C#N)cc1 ZINC000377197705 433851907 /nfs/dbraw/zinc/85/19/07/433851907.db2.gz RHOJSZNTUUYCNQ-IBGZPJMESA-N 0 1 324.428 3.288 10 30 DGEEMN COc1ccc(CN2CC[C@@H](O)c3ccccc3C2)cc1C#N ZINC000368322709 434570966 /nfs/dbraw/zinc/57/09/66/434570966.db2.gz CTVQDWXODMMRFK-GOSISDBHSA-N 0 1 308.381 3.006 10 30 DGEEMN C=C(C)COc1cc(CN2CC3(C2)CCCOC3)ccc1OC ZINC000459615238 434633261 /nfs/dbraw/zinc/63/32/61/434633261.db2.gz YUXAWGAIWILRNJ-UHFFFAOYSA-N 0 1 317.429 3.263 10 30 DGEEMN C=CCOc1cccc(CN[C@H](CC(=O)NC)c2ccccc2)c1 ZINC000360769204 434686841 /nfs/dbraw/zinc/68/68/41/434686841.db2.gz AECBPXRTRAERNA-LJQANCHMSA-N 0 1 324.424 3.218 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)O[C@@]3(CCCOC3)C2)cc1 ZINC000361115191 434801838 /nfs/dbraw/zinc/80/18/38/434801838.db2.gz WOPNXSGCWBYWKL-LPHOPBHVSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCC1(C(=O)Nc2cc(C(=O)CC)ccc2O)CCOCC1 ZINC000424824144 434810866 /nfs/dbraw/zinc/81/08/66/434810866.db2.gz DPHWLYQPHZKHNT-UHFFFAOYSA-N 0 1 317.385 3.296 10 30 DGEEMN C=CCOc1ccc(CN2CC[C@H](OC(F)F)C2)cc1OC ZINC000574417332 434976708 /nfs/dbraw/zinc/97/67/08/434976708.db2.gz CZYRDWVNNNHTGO-ZDUSSCGKSA-N 0 1 313.344 3.074 10 30 DGEEMN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1NCc1ccc(Br)cc1C#N ZINC000528761536 435029111 /nfs/dbraw/zinc/02/91/11/435029111.db2.gz ZBVPJKVSVQVLIC-KIGUWFBYSA-N 0 1 323.234 3.222 10 30 DGEEMN C=CCC[C@@H](O)CN1CCc2cc(Br)cc(C)c2C1 ZINC000537176345 435428696 /nfs/dbraw/zinc/42/86/96/435428696.db2.gz CLFSBUFAYRFPDS-OAHLLOKOSA-N 0 1 324.262 3.443 10 30 DGEEMN Cn1ccc([C@@H](NCCCCC#N)c2ccc(Cl)cc2)n1 ZINC000541734983 435643408 /nfs/dbraw/zinc/64/34/08/435643408.db2.gz QBYGHZIWJZKXJU-INIZCTEOSA-N 0 1 302.809 3.446 10 30 DGEEMN CN(CC(=O)Nc1cc(Cl)ccc1C#N)C[C@@H]1CC=CCC1 ZINC000544110199 314173909 /nfs/dbraw/zinc/17/39/09/314173909.db2.gz BTXJNTCJAWKNCQ-CYBMUJFWSA-N 0 1 317.820 3.438 10 30 DGEEMN C=C(C)[C@@H](NC(=O)CN1CC[C@@H](C)C1)c1ccc(F)c(F)c1 ZINC000580209560 333009737 /nfs/dbraw/zinc/00/97/37/333009737.db2.gz BFBLFURFSAFLHF-SJKOYZFVSA-N 0 1 308.372 3.040 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CCC[C@H]1Cc1cccc(F)c1 ZINC000521425084 333380847 /nfs/dbraw/zinc/38/08/47/333380847.db2.gz HQIXRGHALXTTGR-SFHVURJKSA-N 0 1 318.436 3.257 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(C)[C@H](C)[C@H]1C ZINC000505038682 340159674 /nfs/dbraw/zinc/15/96/74/340159674.db2.gz LAYJDZRFQAMSCS-HUUCEWRRSA-N 0 1 301.434 3.362 10 30 DGEEMN C=CCNC(=O)CN1CCCCC[C@@H]1/C=C\c1cccs1 ZINC000543988871 341065239 /nfs/dbraw/zinc/06/52/39/341065239.db2.gz KNBCWOMZMFSZSM-FJVVXJACSA-N 0 1 304.459 3.308 10 30 DGEEMN C=CCOc1ccc(C[N@@H+]2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1 ZINC000414684711 500579139 /nfs/dbraw/zinc/57/91/39/500579139.db2.gz RMWQJODRZSIWPO-JQHSSLGASA-N 0 1 315.413 3.469 10 30 DGEEMN COCCn1c(C)cc(CN=Nc2cccc([N+](=O)[O-])c2)c1C ZINC000005965730 522061263 /nfs/dbraw/zinc/06/12/63/522061263.db2.gz PNSMRMVGBNUERD-GZTJUZNOSA-N 0 1 316.361 3.106 10 30 DGEEMN CC#CCCCC(=O)Nc1cccc2c1OCC[C@H]2N(C)C ZINC000345511907 526305200 /nfs/dbraw/zinc/30/52/00/526305200.db2.gz UIVNULOPFFASJT-MRXNPFEDSA-N 0 1 300.402 3.204 10 30 DGEEMN C=C(C)CN(C)CC(=O)N(Cc1ccccc1)[C@@H](C)C1CC1 ZINC000351062373 526502702 /nfs/dbraw/zinc/50/27/02/526502702.db2.gz ITYXENWIHCHLPB-INIZCTEOSA-N 0 1 300.446 3.322 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N1CC[C@@H](CC(F)(F)F)C1 ZINC000444700638 526537424 /nfs/dbraw/zinc/53/74/24/526537424.db2.gz ODUPIYIGQSYFOD-OLZOCXBDSA-N 0 1 306.372 3.074 10 30 DGEEMN C=C(C)COc1cccc(NC(=O)[C@@H]2CCCc3[nH]ncc32)c1 ZINC000134252244 526670509 /nfs/dbraw/zinc/67/05/09/526670509.db2.gz SXBQIWTVNFZMRN-OAHLLOKOSA-N 0 1 311.385 3.423 10 30 DGEEMN C=CCOc1ccc(CN2C[C@@H](CC)O[C@@]3(CCOC3)C2)cc1 ZINC000355656668 526873667 /nfs/dbraw/zinc/87/36/67/526873667.db2.gz KIGOOULVSKLTOF-MJGOQNOKSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccccc1CN1CCSC2(CCOCC2)C1 ZINC000351941301 526934098 /nfs/dbraw/zinc/93/40/98/526934098.db2.gz PECGFSZDXUIYLE-UHFFFAOYSA-N 0 1 319.470 3.349 10 30 DGEEMN C=CCCCN(C)C(=O)[C@H]1CCCCN1Cc1ccccc1 ZINC000342476305 527188576 /nfs/dbraw/zinc/18/85/76/527188576.db2.gz PWGXTEMSFVDWFY-GOSISDBHSA-N 0 1 300.446 3.466 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(c2snc(C)c2C#N)CC1 ZINC000352201924 527250815 /nfs/dbraw/zinc/25/08/15/527250815.db2.gz WETUEHJGWPCALD-CYBMUJFWSA-N 0 1 304.463 3.190 10 30 DGEEMN CC(C)(C#N)CCCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000121114130 527465033 /nfs/dbraw/zinc/46/50/33/527465033.db2.gz WCCNFMKLFYMQBZ-CZUORRHYSA-N 0 1 308.372 3.402 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N[C@H]1CCc2nc[nH]c2C1 ZINC000353655337 527510199 /nfs/dbraw/zinc/51/01/99/527510199.db2.gz GQXNTUYGSPBVGJ-AWEZNQCLSA-N 0 1 310.401 3.207 10 30 DGEEMN C=CCN(CCC#N)Cc1nc2ccc(Br)cc2[nH]1 ZINC000428843192 527660223 /nfs/dbraw/zinc/66/02/23/527660223.db2.gz VGQVVOMNSMWXGC-UHFFFAOYSA-N 0 1 319.206 3.227 10 30 DGEEMN C[C@H](NC(=O)[C@@H]1CCc2[nH]nnc2C1)c1ccc(Cl)s1 ZINC000328796752 546481606 /nfs/dbraw/zinc/48/16/06/546481606.db2.gz VCZDZLALQZUTKF-JGVFFNPUSA-N 0 1 310.810 3.342 10 30 DGEEMN C[C@H](NC(=O)[C@@H]1CCc2nn[nH]c2C1)c1ccc(Cl)s1 ZINC000328796752 546481610 /nfs/dbraw/zinc/48/16/10/546481610.db2.gz VCZDZLALQZUTKF-JGVFFNPUSA-N 0 1 310.810 3.342 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NC1(C)CCCC1)C2 ZINC000329308967 546485238 /nfs/dbraw/zinc/48/52/38/546485238.db2.gz ZBAJHMKCTLJXIM-ZDUSSCGKSA-N 0 1 318.465 3.332 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H](NC([O-])=[NH+]C1(C)CCCC1)C2 ZINC000329308967 546485242 /nfs/dbraw/zinc/48/52/42/546485242.db2.gz ZBAJHMKCTLJXIM-ZDUSSCGKSA-N 0 1 318.465 3.332 10 30 DGEEMN COC(=O)c1ccc2[nH]cc(C=NNc3ccc(C)cn3)c2c1 ZINC000731926473 574562346 /nfs/dbraw/zinc/56/23/46/574562346.db2.gz FIBPGWAGEAZTPC-UHFFFAOYSA-N 0 1 308.341 3.104 10 30 DGEEMN C#CCOc1ccc(CNCc2ncc(C)c(OC)c2C)cc1 ZINC000733327829 574616172 /nfs/dbraw/zinc/61/61/72/574616172.db2.gz XNZZLEPDHOULMT-UHFFFAOYSA-N 0 1 310.397 3.009 10 30 DGEEMN CCN(Cc1cc(Cl)ccc1OCC#N)C[C@H]1CCCO1 ZINC000735311336 574697148 /nfs/dbraw/zinc/69/71/48/574697148.db2.gz ODHMORZBYGTBFO-OAHLLOKOSA-N 0 1 308.809 3.243 10 30 DGEEMN COc1cc(C(C)=NNc2ccc(C)cn2)cc(OC)c1OC ZINC000727259609 576116010 /nfs/dbraw/zinc/11/60/10/576116010.db2.gz IDQBYCAYVKOIOL-UHFFFAOYSA-N 0 1 315.373 3.252 10 30 DGEEMN N#CC(C(=O)Nc1ccc(F)c(Cl)c1)C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176095258 655739674 /nfs/dbraw/zinc/73/96/74/655739674.db2.gz NWADXOXGFNJTEM-UTUOFQBUSA-N 0 1 320.751 3.173 10 30 DGEEMN CCCCC1CCC(C(=O)C(C#N)C(=O)N2CCCC2)CC1 ZINC000124700861 656252125 /nfs/dbraw/zinc/25/21/25/656252125.db2.gz WNQJLAPGHTWNEF-GPANFISMSA-N 0 1 304.434 3.314 10 30 DGEEMN C[C@@H]1C[C@H](CC(=O)C(C#N)C(=O)N2CCCC2)CC(C)(C)C1 ZINC000171363605 659277437 /nfs/dbraw/zinc/27/74/37/659277437.db2.gz IUHBRGKCZZRHBH-RBSFLKMASA-N 0 1 304.434 3.170 10 30 DGEEMN C=C(Br)CN[C@H](C)c1cccc(-n2ccnc2)c1 ZINC000180661963 659966924 /nfs/dbraw/zinc/96/69/24/659966924.db2.gz ZTSTUSGSJXMKOC-GFCCVEGCSA-N 0 1 306.207 3.432 10 30 DGEEMN Oc1ccccc1CN(CC#Cc1ccccc1)C[C@H]1CCCO1 ZINC000192102157 662087422 /nfs/dbraw/zinc/08/74/22/662087422.db2.gz BLRSTEPOWNZALE-HXUWFJFHSA-N 0 1 321.420 3.425 10 30 DGEEMN N#CC(C(=O)NCc1ccccc1)C(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000246536773 662264122 /nfs/dbraw/zinc/26/41/22/662264122.db2.gz JKPQXJRCIPFKGJ-KSZLIROESA-N 0 1 324.424 3.228 10 30 DGEEMN Cc1[nH]ncc1CNc1ccc(C#N)c(Br)c1F ZINC000231863715 1202600403 /nfs/dbraw/zinc/60/04/03/1202600403.db2.gz JVVMNZCLZHGGTD-UHFFFAOYSA-N 0 1 309.142 3.104 10 30 DGEEMN COc1ccc(O)cc1C(=O)/C=C\c1cc(F)c(O)c(F)c1 ZINC000588409665 1082167033 /nfs/dbraw/zinc/16/70/33/1082167033.db2.gz JEBCVNDLRARRRC-RQOWECAXSA-N 0 1 306.264 3.281 10 30 DGEEMN O=C1CCCN1CCC/N=C/c1cc(Cl)cc(Cl)c1O ZINC000005286926 1082408947 /nfs/dbraw/zinc/40/89/47/1082408947.db2.gz WDFIVVSXPIYNBA-RQZCQDPDSA-N 0 1 315.200 3.130 10 30 DGEEMN COCCOCCN(CC#Cc1ccccc1)Cc1ccccc1 ZINC000192068635 1095040805 /nfs/dbraw/zinc/04/08/05/1095040805.db2.gz XBUFRDBBMXFBPK-UHFFFAOYSA-N 0 1 323.436 3.203 10 30 DGEEMN C=CCCCN(C)C(=O)c1[nH]nc2ccc(Br)cc21 ZINC000172575257 198118433 /nfs/dbraw/zinc/11/84/33/198118433.db2.gz GOUNSWFDOSZHKI-UHFFFAOYSA-N 0 1 322.206 3.364 10 30 DGEEMN C[C@H](NCc1ccc(C#N)o1)c1ccc(NC(=O)C2CC2)cc1 ZINC000174255238 198310783 /nfs/dbraw/zinc/31/07/83/198310783.db2.gz IKAMCNVNWPDQFL-LBPRGKRZSA-N 0 1 309.369 3.351 10 30 DGEEMN C=CCCCNC(=O)N(C)C1CCN(CCC(F)(F)F)CC1 ZINC000458722553 243138156 /nfs/dbraw/zinc/13/81/56/243138156.db2.gz KQNZWVLFWAYEJE-UHFFFAOYSA-N 0 1 321.387 3.011 10 30 DGEEMN C=C[C@H]1CCCCN1C(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000495185014 246244620 /nfs/dbraw/zinc/24/46/20/246244620.db2.gz RRPQWLOFOCKFEX-INIZCTEOSA-N 0 1 319.424 3.137 10 30 DGEEMN C[C@H](NCc1ccc(F)c(C#N)c1)c1ccc2c(c1)OCCO2 ZINC000136284122 284499569 /nfs/dbraw/zinc/49/95/69/284499569.db2.gz CHJDAONEMZTZAT-LBPRGKRZSA-N 0 1 312.344 3.319 10 30 DGEEMN CCc1nccn1[C@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1 ZINC000120175413 195111726 /nfs/dbraw/zinc/11/17/26/195111726.db2.gz IEBBCOWHHWOGCK-INIZCTEOSA-N 0 1 312.392 3.293 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@H](C)c1cn(C(C)(C)C)nc1C ZINC000157571876 197198634 /nfs/dbraw/zinc/19/86/34/197198634.db2.gz RTJBGALAGOHJCE-CQSZACIVSA-N 0 1 320.481 3.022 10 30 DGEEMN C=CCCC[C@H](C)N(C)CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000091624064 400128395 /nfs/dbraw/zinc/12/83/95/400128395.db2.gz FLLJJPXSIBKMSN-AWEZNQCLSA-N 0 1 320.433 3.319 10 30 DGEEMN C=CCC[C@H](NCc1cn(C)nc1[N+](=O)[O-])c1ccccc1 ZINC000602808833 400582021 /nfs/dbraw/zinc/58/20/21/400582021.db2.gz ZZAHSPHYIHEFJE-HNNXBMFYSA-N 0 1 300.362 3.125 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@H](c1ccccn1)C1CCC1 ZINC000625784147 401216815 /nfs/dbraw/zinc/21/68/15/401216815.db2.gz GZKQMPKLCAEVMU-YJBOKZPZSA-N 0 1 313.445 3.102 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)N2CCSc3ccccc32)C1 ZINC000625705151 401188251 /nfs/dbraw/zinc/18/82/51/401188251.db2.gz XNRSAKNLZSZEKJ-CQSZACIVSA-N 0 1 302.443 3.023 10 30 DGEEMN C=CC[C@H]1CC[N@H+](Cc2nc3cc(C(=O)[O-])ccc3n2CC)C1 ZINC000629366649 401680733 /nfs/dbraw/zinc/68/07/33/401680733.db2.gz RBQCKQIOPIRGRU-ZDUSSCGKSA-N 0 1 313.401 3.152 10 30 DGEEMN N#Cc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c(Cl)c1 ZINC000228719904 165390632 /nfs/dbraw/zinc/39/06/32/165390632.db2.gz CJNLAFYBKSLVFU-RDJZCZTQSA-N 0 1 304.821 3.339 10 30 DGEEMN C=CCOc1cccc(CN2CCO[C@@H]3CC[C@H](OC)C[C@@H]32)c1 ZINC000247286060 432218421 /nfs/dbraw/zinc/21/84/21/432218421.db2.gz YWPVOUANRPSJRJ-YTQUADARSA-N 0 1 317.429 3.020 10 30 DGEEMN N#CCCCOc1cccc(NC(=O)[C@H]2CCCc3[nH]ncc32)c1 ZINC000133196912 227035830 /nfs/dbraw/zinc/03/58/30/227035830.db2.gz JMZUHNFVBMVRMN-HNNXBMFYSA-N 0 1 324.384 3.151 10 30 DGEEMN COCc1ccsc1C(=O)C(C#N)c1nc2ccccc2[nH]1 ZINC000181392193 228361544 /nfs/dbraw/zinc/36/15/44/228361544.db2.gz BDKMHJINLLBPQY-LLVKDONJSA-N 0 1 311.366 3.261 10 30 DGEEMN C[C@@H](NC(=O)C(C#N)c1nc(-c2ccccc2)cs1)C1CC1 ZINC000358069136 229357198 /nfs/dbraw/zinc/35/71/98/229357198.db2.gz DOYGUEJPMYXRGZ-RISCZKNCSA-N 0 1 311.410 3.332 10 30 DGEEMN C#CC[C@@H](Cc1ccccc1)N[C@@H](C(=O)N(C)C)c1ccccc1 ZINC000285185874 277696769 /nfs/dbraw/zinc/69/67/69/277696769.db2.gz ROKYIGYARQYMMQ-VQTJNVASSA-N 0 1 320.436 3.040 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000076801833 431560273 /nfs/dbraw/zinc/56/02/73/431560273.db2.gz KCVUWTJJMICEBQ-UHFFFAOYSA-N 0 1 311.769 3.085 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000076801833 431560278 /nfs/dbraw/zinc/56/02/78/431560278.db2.gz KCVUWTJJMICEBQ-UHFFFAOYSA-N 0 1 311.769 3.085 10 30 DGEEMN C=CCCC[N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000076734291 431562977 /nfs/dbraw/zinc/56/29/77/431562977.db2.gz SQNMIQKYKARNAH-UHFFFAOYSA-N 0 1 302.334 3.043 10 30 DGEEMN C=CCCCN(C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000076734291 431562983 /nfs/dbraw/zinc/56/29/83/431562983.db2.gz SQNMIQKYKARNAH-UHFFFAOYSA-N 0 1 302.334 3.043 10 30 DGEEMN N#Cc1ccc(C(F)(F)F)c(N2CCC(c3nc[nH]n3)CC2)c1 ZINC000126658781 431955528 /nfs/dbraw/zinc/95/55/28/431955528.db2.gz ZOVWHCJDOAXPAN-UHFFFAOYSA-N 0 1 321.306 3.079 10 30 DGEEMN Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(C#N)c(F)c1 ZINC000192009042 432321284 /nfs/dbraw/zinc/32/12/84/432321284.db2.gz LWWHDYIVCXDFSU-KRWDZBQOSA-N 0 1 312.392 3.385 10 30 DGEEMN COc1cc(C)c(CN(C)CC#Cc2ccccc2)cc1OC ZINC000191875625 432310018 /nfs/dbraw/zinc/31/00/18/432310018.db2.gz ATMXOZIHVVPPQK-UHFFFAOYSA-N 0 1 309.409 3.496 10 30 DGEEMN CCOc1cc(C)ccc1CNCc1cnc2ccc(C#N)cn12 ZINC000153434310 432408258 /nfs/dbraw/zinc/40/82/58/432408258.db2.gz WRRJFOWQVGLCII-UHFFFAOYSA-N 0 1 320.396 3.203 10 30 DGEEMN C=CCNC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000155673823 432567412 /nfs/dbraw/zinc/56/74/12/432567412.db2.gz HAJHFICWJJMJLN-GFCCVEGCSA-N 0 1 317.801 3.373 10 30 DGEEMN C[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)Nc1sccc1C#N ZINC000245439397 432830489 /nfs/dbraw/zinc/83/04/89/432830489.db2.gz FUNIBACSDAICIN-YRGRVCCFSA-N 0 1 303.431 3.211 10 30 DGEEMN C[C@@H](C#N)Oc1ccc(CN2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000245808265 432864262 /nfs/dbraw/zinc/86/42/62/432864262.db2.gz YYHHSDAXIXILPA-KSSFIOAISA-N 0 1 310.401 3.048 10 30 DGEEMN O=C(NC1CC1)[C@H](N[C@@H]1CCO[C@H]1C1CC1)c1ccc(F)cc1 ZINC000330256730 432900512 /nfs/dbraw/zinc/90/05/12/432900512.db2.gz KWALJHREGDMSSZ-ZACQAIPSSA-N 0 1 318.392 3.143 10 30 DGEEMN C=C(C)Cn1c([C@@H](C)CC)nnc1N1CCN2CCCC[C@H]2C1 ZINC000338810134 433323765 /nfs/dbraw/zinc/32/37/65/433323765.db2.gz YBUFUHWCFAGHDX-HOTGVXAUSA-N 0 1 317.481 3.042 10 30 DGEEMN C=CCCCNC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1 ZINC000448247366 433377684 /nfs/dbraw/zinc/37/76/84/433377684.db2.gz DOYHQUPWCLCBKV-UHFFFAOYSA-N 0 1 315.461 3.259 10 30 DGEEMN C=CCCCNC(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@@H]1C ZINC000448031747 433353556 /nfs/dbraw/zinc/35/35/56/433353556.db2.gz RVJATJHLMSUIHN-IRXDYDNUSA-N 0 1 315.461 3.257 10 30 DGEEMN C=CC[C@@H](CC)NC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000281739746 433366242 /nfs/dbraw/zinc/36/62/42/433366242.db2.gz DJIOUHSVPGWKIL-OAHLLOKOSA-N 0 1 307.413 3.041 10 30 DGEEMN C#CCN1CCC(C(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)CC1 ZINC000299130705 433327772 /nfs/dbraw/zinc/32/77/72/433327772.db2.gz DJBNLYKZFXKGHS-AWEZNQCLSA-N 0 1 318.848 3.205 10 30 DGEEMN C=CCOc1ccc(C[N@H+]2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cc1 ZINC000414684712 433786629 /nfs/dbraw/zinc/78/66/29/433786629.db2.gz RMWQJODRZSIWPO-NJAFHUGGSA-N 0 1 315.413 3.469 10 30 DGEEMN C[C@@H](C#N)Oc1ccc(CN2CCCC[C@@H]2c2ccnn2C)cc1 ZINC000376672858 433797710 /nfs/dbraw/zinc/79/77/10/433797710.db2.gz OZWZHVYPBIDTMH-HNAYVOBHSA-N 0 1 324.428 3.438 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)N(C)C1CCN(CCC(F)(F)F)CC1 ZINC000457063895 433962943 /nfs/dbraw/zinc/96/29/43/433962943.db2.gz FOLSSTUCYSQGKX-ZDUSSCGKSA-N 0 1 320.399 3.464 10 30 DGEEMN N#Cc1ccc(CN2CCC(C3CCOCC3)CC2)cc1F ZINC000366775076 434505516 /nfs/dbraw/zinc/50/55/16/434505516.db2.gz VHGMJAZTVMTKSI-UHFFFAOYSA-N 0 1 302.393 3.336 10 30 DGEEMN C[C@@H]1[C@H](C)N(C(=O)Nc2ccc(C(C)(C)C#N)cc2)CC[N@@H+]1C ZINC000408148051 434544482 /nfs/dbraw/zinc/54/44/82/434544482.db2.gz KERKPBVLMXOBFN-KGLIPLIRSA-N 0 1 314.433 3.044 10 30 DGEEMN C[C@@H]1[C@H](C)N(C(=O)Nc2ccc(C(C)(C)C#N)cc2)CCN1C ZINC000408148051 434544491 /nfs/dbraw/zinc/54/44/91/434544491.db2.gz KERKPBVLMXOBFN-KGLIPLIRSA-N 0 1 314.433 3.044 10 30 DGEEMN C=CCC1(C(=O)Nc2cc(Cl)c(O)cc2F)CCOCC1 ZINC000424857898 434818588 /nfs/dbraw/zinc/81/85/88/434818588.db2.gz WILGELCMDHSWRM-UHFFFAOYSA-N 0 1 313.756 3.496 10 30 DGEEMN C=CCc1cc(CN2CC(Cc3ccco3)C2)cc(OC)c1O ZINC000529649301 435038215 /nfs/dbraw/zinc/03/82/15/435038215.db2.gz QRZVJNNQNGNKNF-UHFFFAOYSA-N 0 1 313.397 3.397 10 30 DGEEMN C=CCCCCCNC(=O)N[C@@H](C)c1n[nH]c([C@H](C)CC)n1 ZINC000515355459 435478196 /nfs/dbraw/zinc/47/81/96/435478196.db2.gz VNUWBKYLDWEYJI-OLZOCXBDSA-N 0 1 307.442 3.425 10 30 DGEEMN C=CCN(Cc1cccc([N+](=O)[O-])c1)C[C@@H](O)CCC(C)C ZINC000482689978 435478645 /nfs/dbraw/zinc/47/86/45/435478645.db2.gz NZMKKDGWWRLICJ-KRWDZBQOSA-N 0 1 306.406 3.380 10 30 DGEEMN C=C(C)CN1CCN(Cc2ccc(Br)cc2)CC1 ZINC000483591235 435524908 /nfs/dbraw/zinc/52/49/08/435524908.db2.gz ITBDXXFYUBLVAN-UHFFFAOYSA-N 0 1 309.251 3.143 10 30 DGEEMN CCc1cnccc1C(=O)C(C#N)c1cnc2ccccc2n1 ZINC000190913226 337291307 /nfs/dbraw/zinc/29/13/07/337291307.db2.gz YPGLOZGWTZAAEB-AWEZNQCLSA-N 0 1 302.337 3.077 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc(N2CCCC2)cc1C ZINC000076735499 341213261 /nfs/dbraw/zinc/21/32/61/341213261.db2.gz ZPGIKOJMJCWEJF-UHFFFAOYSA-N 0 1 315.461 3.432 10 30 DGEEMN CCC(C)(C)[C@@H]1CCCN1CC(=O)Nc1sccc1C#N ZINC000156677011 521362117 /nfs/dbraw/zinc/36/21/17/521362117.db2.gz KYFUJOHUXOTOFS-ZDUSSCGKSA-N 0 1 305.447 3.459 10 30 DGEEMN COc1cc(C#N)ccc1OCCN1CCC[C@H]1c1ccco1 ZINC000158411001 522043303 /nfs/dbraw/zinc/04/33/03/522043303.db2.gz MWZKSEKGDVXCJH-HNNXBMFYSA-N 0 1 312.369 3.376 10 30 DGEEMN C=C[C@@H]1OCC[C@H]1NCc1c(F)cccc1Br ZINC000451611444 534609115 /nfs/dbraw/zinc/60/91/15/534609115.db2.gz WQVGNLBBDVOTFA-OLZOCXBDSA-N 0 1 300.171 3.021 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)NC[C@H](c1ccc(C)o1)N1CCCC1 ZINC000185396452 526712038 /nfs/dbraw/zinc/71/20/38/526712038.db2.gz ITFJLQKQOLKZDU-GOEBONIOSA-N 0 1 304.434 3.443 10 30 DGEEMN C=C(C)Cn1c([C@@H](C)CC)nnc1N1CCN2CCCC[C@@H]2C1 ZINC000338810142 526733991 /nfs/dbraw/zinc/73/39/91/526733991.db2.gz YBUFUHWCFAGHDX-JKSUJKDBSA-N 0 1 317.481 3.042 10 30 DGEEMN C=CCOc1ccc(CN(CCO)Cc2ccc(C)o2)cc1 ZINC000355663813 526863377 /nfs/dbraw/zinc/86/33/77/526863377.db2.gz UHLKRSVONKVTJC-UHFFFAOYSA-N 0 1 301.386 3.147 10 30 DGEEMN C=CCC(CC=C)C(=O)N[C@H](c1n[nH]c(C)n1)c1ccccc1 ZINC000130300026 527032038 /nfs/dbraw/zinc/03/20/38/527032038.db2.gz JUTDZMHFRVQTTO-INIZCTEOSA-N 0 1 310.401 3.087 10 30 DGEEMN C=CCc1cc(CN[C@@H](CO)c2ccsc2)cc(OC)c1O ZINC000349702879 527243326 /nfs/dbraw/zinc/24/33/26/527243326.db2.gz NPBCPPABOSNDBO-HNNXBMFYSA-N 0 1 319.426 3.014 10 30 DGEEMN C=C[C@@H](CC(=O)N1CCCC[C@H]1c1nnc[nH]1)c1ccccc1 ZINC000181377686 527420070 /nfs/dbraw/zinc/42/00/70/527420070.db2.gz BENAFAAXSWZHQB-HOCLYGCPSA-N 0 1 310.401 3.218 10 30 DGEEMN CC(C)(C#N)CCCN1CCCN(C(=O)c2cccs2)CC1 ZINC000174859108 527462776 /nfs/dbraw/zinc/46/27/76/527462776.db2.gz XZYSFSJSLPBXGL-UHFFFAOYSA-N 0 1 319.474 3.226 10 30 DGEEMN C=CCC[C@H](N[C@@H]1C[C@@H](OCC)[C@H]1n1cccn1)c1ccco1 ZINC000340532576 527488308 /nfs/dbraw/zinc/48/83/08/527488308.db2.gz KUBBHZWSGAQZAX-IDCNUPLLSA-N 0 1 315.417 3.492 10 30 DGEEMN C[C@H](NCC#Cc1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000181731327 546160473 /nfs/dbraw/zinc/16/04/73/546160473.db2.gz ZVDGSNCEXXTREX-AWEZNQCLSA-N 0 1 311.356 3.299 10 30 DGEEMN C=CCN(Cc1cccs1)C[C@H](O)COc1ccc(C)cc1 ZINC000248019212 546313563 /nfs/dbraw/zinc/31/35/63/546313563.db2.gz LSDVPVBDXIJRQV-INIZCTEOSA-N 0 1 317.454 3.484 10 30 DGEEMN N#C[C@@H]1CN(Cn2ccc(=S)c3ccccc32)CCN1C1CC1 ZINC000732673043 574578368 /nfs/dbraw/zinc/57/83/68/574578368.db2.gz SUWHSKYHPKEROI-OAHLLOKOSA-N 0 1 324.453 3.000 10 30 DGEEMN C#CCCNC(=O)NC[C@@H](c1ccccc1Cl)N(CC)CC ZINC000733639449 574633360 /nfs/dbraw/zinc/63/33/60/574633360.db2.gz DHRDBDUFVMYCCW-INIZCTEOSA-N 0 1 321.852 3.045 10 30 DGEEMN C=CCN(CC(=O)Nc1ccnn1CC1CCCCC1)C(C)C ZINC000741777294 574969995 /nfs/dbraw/zinc/96/99/95/574969995.db2.gz LXKCDNAZWDIVEZ-UHFFFAOYSA-N 0 1 318.465 3.298 10 30 DGEEMN Cc1ccc([N-]N=C2C(=O)Nc3c2cc(Cl)cc3Cl)[nH+]c1 ZINC000727259898 576116165 /nfs/dbraw/zinc/11/61/65/576116165.db2.gz MTLRKVHFVYTECX-UHFFFAOYSA-N 0 1 321.167 3.465 10 30 DGEEMN O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(O)c(F)c1 ZINC000728438632 576181876 /nfs/dbraw/zinc/18/18/76/576181876.db2.gz JEWBCLFPVCRCKE-XVNBXDOJSA-N 0 1 309.300 3.008 10 30 DGEEMN CCCCCCNC(=O)C(C#N)C(=O)C1CCC(F)(F)CC1 ZINC000136406859 627071624 /nfs/dbraw/zinc/07/16/24/627071624.db2.gz MEERDEUUBYMQBI-ZDUSSCGKSA-N 0 1 314.376 3.217 10 30 DGEEMN N#CC(C(=O)CCCCCc1cccs1)C(=O)N1CCCC1 ZINC000109184279 632086615 /nfs/dbraw/zinc/08/66/15/632086615.db2.gz FCFBGBQBSZPLJK-OAHLLOKOSA-N 0 1 318.442 3.182 10 30 DGEEMN C[C@](O)(CN1CCCC(F)(F)CC1)C(F)(F)C(F)(F)F ZINC000724115938 655744164 /nfs/dbraw/zinc/74/41/64/655744164.db2.gz UOOBPYBQNACKDY-QMMMGPOBSA-N 0 1 311.241 3.056 10 30 DGEEMN C#CC[C@@H](COC)NCc1ccc(Br)cc1Cl ZINC000716936227 661234314 /nfs/dbraw/zinc/23/43/14/661234314.db2.gz RYPKMRWDOLMADV-LBPRGKRZSA-N 0 1 316.626 3.230 10 30 DGEEMN O=C(/C=C/c1c(Cl)nc2sccn12)c1ccc(O)cc1O ZINC000156626272 658930981 /nfs/dbraw/zinc/93/09/81/658930981.db2.gz UAWOGCJWEKAIBC-ONEGZZNKSA-N 0 1 320.757 3.357 10 30 DGEEMN Cn1c2ccccc2nc1C(C#N)C(=O)Cc1cccc(F)c1 ZINC000193380538 659692203 /nfs/dbraw/zinc/69/22/03/659692203.db2.gz XDBUYANHJNOPMQ-AWEZNQCLSA-N 0 1 307.328 3.131 10 30 DGEEMN C=C(Br)CN[C@@H](C)c1cccc(-n2ccnc2)c1 ZINC000180661941 659966561 /nfs/dbraw/zinc/96/65/61/659966561.db2.gz ZTSTUSGSJXMKOC-LBPRGKRZSA-N 0 1 306.207 3.432 10 30 DGEEMN N#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246151462 662248738 /nfs/dbraw/zinc/24/87/38/662248738.db2.gz PEAIPXMDIWGIPS-IHRRRGAJSA-N 0 1 302.761 3.033 10 30 DGEEMN C=CCc1cc(CN2CCO[C@@H]3CCCC[C@H]32)c(O)c(OC)c1 ZINC000247143008 662302462 /nfs/dbraw/zinc/30/24/62/662302462.db2.gz XFAOGNTWANQAOQ-IAGOWNOFSA-N 0 1 317.429 3.273 10 30 DGEEMN C=CC(C)(C)C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1 ZINC000449939673 1176124986 /nfs/dbraw/zinc/12/49/86/1176124986.db2.gz OEXFUUPDDGXHQF-UHFFFAOYSA-N 0 1 315.339 3.347 10 30 DGEEMN C=CCC[C@H](C(=O)N1CCC[C@@H](c2nc[nH]n2)C1)c1ccccc1 ZINC000364464777 1197699160 /nfs/dbraw/zinc/69/91/60/1197699160.db2.gz YXPYTIFMYAFQCH-SJORKVTESA-N 0 1 324.428 3.261 10 30 DGEEMN C=C(CC)CNCc1ccc(C(=O)OC)cc1Br ZINC000313484125 1095014423 /nfs/dbraw/zinc/01/44/23/1095014423.db2.gz OWSHJYRCAZSGGL-UHFFFAOYSA-N 0 1 312.207 3.292 10 30 DGEEMN C=CC[C@H]1N(C(=O)[C@H]2CCCc3[nH]ncc32)CCCC1(C)C ZINC000278387585 214134944 /nfs/dbraw/zinc/13/49/44/214134944.db2.gz JPSDZHNAMSVRJQ-XJKSGUPXSA-N 0 1 301.434 3.423 10 30 DGEEMN N#Cc1ccc(CN[C@@H](c2ccc3c(c2)OCCO3)C2CC2)o1 ZINC000174296699 198316590 /nfs/dbraw/zinc/31/65/90/198316590.db2.gz YUHAHZUPTMYOQC-GOSISDBHSA-N 0 1 310.353 3.163 10 30 DGEEMN CN(Cc1cnc2ccc(C#N)cn12)[C@@H]1CCc2ccccc21 ZINC000179906768 432073982 /nfs/dbraw/zinc/07/39/82/432073982.db2.gz FGPRTFURLKQIAO-GOSISDBHSA-N 0 1 302.381 3.325 10 30 DGEEMN COc1ccc([C@H](C)NCc2cc(C#N)cs2)c(OC)c1 ZINC000093492347 284012414 /nfs/dbraw/zinc/01/24/14/284012414.db2.gz FKRGLEAHYSRGTM-NSHDSACASA-N 0 1 302.399 3.488 10 30 DGEEMN Cc1cc(S(=O)(=O)Nc2cccc(C#N)c2)c(Cl)cc1F ZINC000120566531 284172556 /nfs/dbraw/zinc/17/25/56/284172556.db2.gz QGVPJWKRNIKFGC-UHFFFAOYSA-N 0 1 324.764 3.460 10 30 DGEEMN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3CC12 ZINC000008517181 181561804 /nfs/dbraw/zinc/56/18/04/181561804.db2.gz NYULGVAQFBCPDT-UHFFFAOYSA-N 0 1 312.398 3.003 10 30 DGEEMN C/C(=N\O)c1ccccc1NC(=O)c1ccc(Br)o1 ZINC000019485062 182125044 /nfs/dbraw/zinc/12/50/44/182125044.db2.gz VLOJKTNYQPOYFL-LZYBPNLTSA-N 0 1 323.146 3.493 10 30 DGEEMN COCCNCc1cc(Cl)cc(Cl)c1O[C@H](C)C#N ZINC000062733069 184251309 /nfs/dbraw/zinc/25/13/09/184251309.db2.gz ITJYYXQVKLCGJD-SECBINFHSA-N 0 1 303.189 3.020 10 30 DGEEMN C=CCOc1ccccc1C(=O)Nc1cnn(-c2ccncc2)c1 ZINC000589077128 400256939 /nfs/dbraw/zinc/25/69/39/400256939.db2.gz HPNYTMJIORLOHX-UHFFFAOYSA-N 0 1 320.352 3.084 10 30 DGEEMN C=CCN1CC[C@@H](N(C)CCc2ccc(C(C)(C)C)cc2)C1=O ZINC000580984152 400349842 /nfs/dbraw/zinc/34/98/42/400349842.db2.gz IRRYUZFUVJNXSC-GOSISDBHSA-N 0 1 314.473 3.245 10 30 DGEEMN C=CCN(CC=C)C(=O)c1[nH]nc2ccc(Br)cc21 ZINC000171942649 400810015 /nfs/dbraw/zinc/81/00/15/400810015.db2.gz IROFFSWRWCGYAL-UHFFFAOYSA-N 0 1 320.190 3.140 10 30 DGEEMN CN(C)c1ncccc1CNCc1cccc(OCCCC#N)c1 ZINC000171246337 400791674 /nfs/dbraw/zinc/79/16/74/400791674.db2.gz IACYGERFVIEAND-UHFFFAOYSA-N 0 1 324.428 3.120 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@@H](c1ccccn1)C1CCC1 ZINC000625784014 401216968 /nfs/dbraw/zinc/21/69/68/401216968.db2.gz BTXBTVAXWNPVFB-MAUKXSAKSA-N 0 1 315.461 3.326 10 30 DGEEMN C=C(C)CN(CC)C(=O)CNC(C)(C)c1ccc(OC)c(F)c1 ZINC000625854218 401237024 /nfs/dbraw/zinc/23/70/24/401237024.db2.gz CKHSGSSAJNTZGO-UHFFFAOYSA-N 0 1 322.424 3.084 10 30 DGEEMN C=C1CC(C)(C(=O)Nc2cccc3c2OCC[C@H]3N(C)C)C1 ZINC000632796660 401626649 /nfs/dbraw/zinc/62/66/49/401626649.db2.gz CYCPRINUVZCBGJ-OAHLLOKOSA-N 0 1 300.402 3.367 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)c2ccc(Nc3ccncc3)cc2)C1 ZINC000628487860 401606829 /nfs/dbraw/zinc/60/68/29/401606829.db2.gz NGARYSVXKRDJSI-HNNXBMFYSA-N 0 1 307.397 3.285 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)c2cc(-c3ccc(OC)cc3)[nH]n2)C1 ZINC000628489163 401607300 /nfs/dbraw/zinc/60/73/00/401607300.db2.gz QJSCTGVRIWGVQO-CYBMUJFWSA-N 0 1 311.385 3.124 10 30 DGEEMN CC1(C)C[N@@H+](C[C@H](O)c2ccc(C#N)cc2)CC2(CCCC2)O1 ZINC000190960541 165221457 /nfs/dbraw/zinc/22/14/57/165221457.db2.gz UMWNXHDFSLCYFX-KRWDZBQOSA-N 0 1 314.429 3.015 10 30 DGEEMN Cc1oc(NC(=O)[C@H](C)N2CC[C@H](C)C[C@@H](C)C2)c(C#N)c1C ZINC000246947284 432183480 /nfs/dbraw/zinc/18/34/80/432183480.db2.gz ZOSDOVHKKIOZEN-SCRDCRAPSA-N 0 1 317.433 3.463 10 30 DGEEMN C[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329280092 287321171 /nfs/dbraw/zinc/32/11/71/287321171.db2.gz MSCCZIWQFVAQEN-ZIAGYGMSSA-N 0 1 318.465 3.141 10 30 DGEEMN N#CCCCOc1cccc(NC(=O)[C@@H]2CCCc3[nH]ncc32)c1 ZINC000133196709 227036334 /nfs/dbraw/zinc/03/63/34/227036334.db2.gz JMZUHNFVBMVRMN-OAHLLOKOSA-N 0 1 324.384 3.151 10 30 DGEEMN C[C@H]1CN(CCCNc2cc(C#N)nc3ccccc32)C[C@H](C)O1 ZINC000301339919 229635766 /nfs/dbraw/zinc/63/57/66/229635766.db2.gz HZCFAKHRMJEZNU-GJZGRUSLSA-N 0 1 324.428 3.018 10 30 DGEEMN Cc1ccc(C#N)cc1NC(=O)[C@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000369651792 267390466 /nfs/dbraw/zinc/39/04/66/267390466.db2.gz AGMTWHXRSWVPEK-AWEZNQCLSA-N 0 1 322.412 3.457 10 30 DGEEMN CC#CCN[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(Cl)c(F)c1 ZINC000494204465 276932472 /nfs/dbraw/zinc/93/24/72/276932472.db2.gz JTJALHYHFQLOFF-WBVHZDCISA-N 0 1 322.811 3.142 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000091978929 279181056 /nfs/dbraw/zinc/18/10/56/279181056.db2.gz STYPWLLSOCBLHC-JLSDUUJJSA-N 0 1 300.402 3.121 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)N(C)Cc1ccc(OC)c(F)c1 ZINC000076735861 431560017 /nfs/dbraw/zinc/56/00/17/431560017.db2.gz CCCKFQVUVPLRJR-CQSZACIVSA-N 0 1 322.424 3.079 10 30 DGEEMN Cc1nn(C)c(C)c1[C@@H]1CCC[N@H+]1Cc1ccc(C#N)s1 ZINC000122799115 431844078 /nfs/dbraw/zinc/84/40/78/431844078.db2.gz HMFJVHNGNIYKRQ-HNNXBMFYSA-N 0 1 300.431 3.307 10 30 DGEEMN Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(C#N)s1 ZINC000122799115 431844079 /nfs/dbraw/zinc/84/40/79/431844079.db2.gz HMFJVHNGNIYKRQ-HNNXBMFYSA-N 0 1 300.431 3.307 10 30 DGEEMN C#CCOc1ccccc1CN1CCC[C@H](n2cc(C)cn2)C1 ZINC000123061876 431853492 /nfs/dbraw/zinc/85/34/92/431853492.db2.gz GXQOZUTVXDERRF-SFHVURJKSA-N 0 1 309.413 3.041 10 30 DGEEMN C=C(Br)CN[C@H](C)c1ccc(OC)c(OC)c1 ZINC000040491106 431857087 /nfs/dbraw/zinc/85/70/87/431857087.db2.gz KECPMUIMZNQQTO-SNVBAGLBSA-N 0 1 300.196 3.263 10 30 DGEEMN COc1cc(F)ccc1N1CCN(CC(C)(C)CCC#N)CC1 ZINC000093440620 431914396 /nfs/dbraw/zinc/91/43/96/431914396.db2.gz SVGPTEDEBXJLBG-UHFFFAOYSA-N 0 1 319.424 3.286 10 30 DGEEMN C[C@@H](NCc1cc(C#N)cs1)c1ccc2c(c1)OCCO2 ZINC000093492131 431916198 /nfs/dbraw/zinc/91/61/98/431916198.db2.gz QWDUUHYZKNYXIG-LLVKDONJSA-N 0 1 300.383 3.242 10 30 DGEEMN COC(=O)[C@H](C)[C@@H](NCC#Cc1ccccc1)c1ccccc1 ZINC000192115126 432333651 /nfs/dbraw/zinc/33/36/51/432333651.db2.gz NCGGAVXTBXLTCX-VQIMIIECSA-N 0 1 307.393 3.178 10 30 DGEEMN C=CC[C@H](C(=O)Nc1cc(-c2nccn2C)n[nH]1)c1ccccc1 ZINC000188469315 432727782 /nfs/dbraw/zinc/72/77/82/432727782.db2.gz IXBPAQQPCLLPDT-AWEZNQCLSA-N 0 1 321.384 3.109 10 30 DGEEMN CO[C@H]1C[N@@H+](CC#Cc2ccc(C(F)(F)F)cc2)CC[C@H]1C ZINC000189363951 432781651 /nfs/dbraw/zinc/78/16/51/432781651.db2.gz UXGDBOMZDFKNET-CJNGLKHVSA-N 0 1 311.347 3.414 10 30 DGEEMN CO[C@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CC[C@H]1C ZINC000189363951 432781653 /nfs/dbraw/zinc/78/16/53/432781653.db2.gz UXGDBOMZDFKNET-CJNGLKHVSA-N 0 1 311.347 3.414 10 30 DGEEMN CC1(C)CCCN(C(=O)c2[nH]nc3ccc(Cl)cc32)[C@H]1C#N ZINC000288569266 432894398 /nfs/dbraw/zinc/89/43/98/432894398.db2.gz WJCFTZLQUKSDEY-ZDUSSCGKSA-N 0 1 316.792 3.371 10 30 DGEEMN [O-]C(=[NH+][C@@H]1C[C@@H]1C1CCCCC1)N1CCC[C@@H]1Cn1ccnc1 ZINC000330285910 432901946 /nfs/dbraw/zinc/90/19/46/432901946.db2.gz ZKHXFCYEXTXYRZ-BRWVUGGUSA-N 0 1 316.449 3.230 10 30 DGEEMN Cc1ccc2nc(CNC(=O)Nc3cccc(C#N)c3)[nH]c2c1 ZINC000362568541 433762517 /nfs/dbraw/zinc/76/25/17/433762517.db2.gz UBVSAVBQIUQCDB-UHFFFAOYSA-N 0 1 305.341 3.065 10 30 DGEEMN Cc1cccc2nc(CNc3ccc(C#N)cc3[N+](=O)[O-])[nH]c21 ZINC000301877605 433770363 /nfs/dbraw/zinc/77/03/63/433770363.db2.gz JCOQSDDKMTUNAR-UHFFFAOYSA-N 0 1 307.313 3.263 10 30 DGEEMN C=CCO[C@@H]1CCN(c2cc(C)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000302149150 433815878 /nfs/dbraw/zinc/81/58/78/433815878.db2.gz LLZSKBRRCUSVQX-CQSZACIVSA-N 0 1 313.357 3.233 10 30 DGEEMN C=CCO[C@H]1CCN(c2cc(C)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000302149149 433817265 /nfs/dbraw/zinc/81/72/65/433817265.db2.gz LLZSKBRRCUSVQX-AWEZNQCLSA-N 0 1 313.357 3.233 10 30 DGEEMN C=CCC[C@@H](NC(=O)N[C@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000378071176 434070716 /nfs/dbraw/zinc/07/07/16/434070716.db2.gz LPUVDXYJWNAYKU-JKSUJKDBSA-N 0 1 324.428 3.274 10 30 DGEEMN C=CCN(CCc1cscn1)Cc1cccc([N+](=O)[O-])c1 ZINC000450296730 434087984 /nfs/dbraw/zinc/08/79/84/434087984.db2.gz FVGHYHOIFGSPTD-UHFFFAOYSA-N 0 1 303.387 3.282 10 30 DGEEMN C=CCN(Cc1cccc([N+](=O)[O-])c1)CC1CCC(=O)CC1 ZINC000450302895 434094125 /nfs/dbraw/zinc/09/41/25/434094125.db2.gz YURBWBUMHYUFTB-UHFFFAOYSA-N 0 1 302.374 3.342 10 30 DGEEMN C=CCN(CCc1ccco1)Cc1ccc(C(=O)OCC)cn1 ZINC000450701717 434354762 /nfs/dbraw/zinc/35/47/62/434354762.db2.gz XOHDWQGMHKNDBH-UHFFFAOYSA-N 0 1 314.385 3.082 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN(C)[C@H]1CCCC[C@H]1C(F)(F)F ZINC000463440929 434961041 /nfs/dbraw/zinc/96/10/41/434961041.db2.gz HFSKROMBNCJTML-KGLIPLIRSA-N 0 1 320.399 3.464 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccnn1CC1CCCCC1 ZINC000533300601 435223221 /nfs/dbraw/zinc/22/32/21/435223221.db2.gz GKVNHYIBLWPYMC-UHFFFAOYSA-N 0 1 318.465 3.300 10 30 DGEEMN C=C(C)CN(CC)[C@@H](C)C(=O)N1CCSc2ccccc21 ZINC000488595534 435639965 /nfs/dbraw/zinc/63/99/65/435639965.db2.gz SRCJSPFHBHCKCP-AWEZNQCLSA-N 0 1 304.459 3.412 10 30 DGEEMN CC[C@@H](NCCOc1ccc(C#N)cc1OC)c1nccs1 ZINC000185066298 323380828 /nfs/dbraw/zinc/38/08/28/323380828.db2.gz QIGKCEKNGUIFMA-CYBMUJFWSA-N 0 1 317.414 3.143 10 30 DGEEMN C[C@@H](c1cccc(F)c1)N1CCN(CCCSCC#N)CC1 ZINC000159490217 332143502 /nfs/dbraw/zinc/14/35/02/332143502.db2.gz BFDUJNVDMCWPNQ-HNNXBMFYSA-N 0 1 321.465 3.151 10 30 DGEEMN CCOC([O-])=C([N+]#N)C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000584603217 337371139 /nfs/dbraw/zinc/37/11/39/337371139.db2.gz PJAXFZHTZFOPJE-UHFFFAOYSA-O 0 1 311.133 3.005 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CC[C@@H](c2ccc(C)cc2)C1 ZINC000542323640 341005218 /nfs/dbraw/zinc/00/52/18/341005218.db2.gz WDVZMYQQSNZPLV-PKOBYXMFSA-N 0 1 312.457 3.373 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N1CC[C@@H](CC(F)(F)F)C1 ZINC000444700642 526542497 /nfs/dbraw/zinc/54/24/97/526542497.db2.gz ODUPIYIGQSYFOD-STQMWFEESA-N 0 1 306.372 3.074 10 30 DGEEMN C=C(C)CN(Cc1ccc(CO)o1)C[C@@H](O)C1CCCCC1 ZINC000352816589 526558784 /nfs/dbraw/zinc/55/87/84/526558784.db2.gz PLTPCEADMQPCKW-GOSISDBHSA-N 0 1 307.434 3.091 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C ZINC000184989819 526702954 /nfs/dbraw/zinc/70/29/54/526702954.db2.gz FASULZVWMSSTFU-MRXNPFEDSA-N 0 1 315.461 3.288 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1 ZINC000353515308 526867644 /nfs/dbraw/zinc/86/76/44/526867644.db2.gz DQMAIBVBARHQRE-HUUCEWRRSA-N 0 1 315.335 3.139 10 30 DGEEMN C=CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(CN(C)C)nc1 ZINC000413980693 527111881 /nfs/dbraw/zinc/11/18/81/527111881.db2.gz CRFSNABSQVRIFG-SFHVURJKSA-N 0 1 323.440 3.060 10 30 DGEEMN CC(=O)c1cc(C(=O)[C@@H](C#N)c2nccc3ccccc32)n(C)c1 ZINC000361542943 527206666 /nfs/dbraw/zinc/20/66/66/527206666.db2.gz IUGZKLRKORVHPI-INIZCTEOSA-N 0 1 317.348 3.266 10 30 DGEEMN C=CCCN(C)Cc1cc(Br)ccc1C(=O)OC ZINC000338340615 527320904 /nfs/dbraw/zinc/32/09/04/527320904.db2.gz CWQCHRVOJMNDRE-UHFFFAOYSA-N 0 1 312.207 3.244 10 30 DGEEMN C=CCC[C@@H](C(=O)N[C@@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000358163120 527423289 /nfs/dbraw/zinc/42/32/89/527423289.db2.gz IBEARHRKWHJZIW-HZPDHXFCSA-N 0 1 309.413 3.133 10 30 DGEEMN C=C[C@H]1CCCCN1C(=O)[C@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000357156339 527602927 /nfs/dbraw/zinc/60/29/27/527602927.db2.gz ZFRDYNKULHXQPN-KBPBESRZSA-N 0 1 301.434 3.205 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N(C)Cc1cc(C)ccc1C ZINC000429305865 527624960 /nfs/dbraw/zinc/62/49/60/527624960.db2.gz GZMPBPMDCSTRBG-QGZVFWFLSA-N 0 1 300.446 3.324 10 30 DGEEMN C=CCN(CC=C)C(=O)CN[C@@H](C)c1ccc(F)c(Cl)c1 ZINC000180722815 546148020 /nfs/dbraw/zinc/14/80/20/546148020.db2.gz XBAOXPMDIVEVBU-LBPRGKRZSA-N 0 1 310.800 3.330 10 30 DGEEMN C#Cc1cccc(NC(=S)Nc2cnn(-c3ccncc3)c2)c1 ZINC000727087138 576105749 /nfs/dbraw/zinc/10/57/49/576105749.db2.gz BAIZMYULODJELD-UHFFFAOYSA-N 0 1 319.393 3.058 10 30 DGEEMN Cc1cc(C#N)ccc1C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000129786298 625773636 /nfs/dbraw/zinc/77/36/36/625773636.db2.gz GZKOJSNDHHEELO-GOSISDBHSA-N 0 1 320.392 3.298 10 30 DGEEMN N#CCOc1ccc(CNCc2c[nH]c(-c3ccccc3)n2)cc1 ZINC000175992662 655690050 /nfs/dbraw/zinc/69/00/50/655690050.db2.gz VFYPBMHWWWFGJE-UHFFFAOYSA-N 0 1 318.380 3.269 10 30 DGEEMN Cn1c2ccccc2nc1C(C#N)C(=O)CSC(C)(C)C ZINC000122148829 655969959 /nfs/dbraw/zinc/96/99/59/655969959.db2.gz XKZLZWFUWFWWHO-NSHDSACASA-N 0 1 301.415 3.281 10 30 DGEEMN C=CCc1cc(OCC)cc(CN2C[C@@H](C)O[C@H](C)C2)c1O ZINC000098051182 657793698 /nfs/dbraw/zinc/79/36/98/657793698.db2.gz JPKCJILFLKXIGY-ZIAGYGMSSA-N 0 1 305.418 3.129 10 30 DGEEMN C=C(CSc1n[nH]c(CCC2CCCC2)n1)C(=O)OCC ZINC000172294551 659328372 /nfs/dbraw/zinc/32/83/72/659328372.db2.gz OELUUAZXYMYZRL-UHFFFAOYSA-N 0 1 309.435 3.139 10 30 DGEEMN C=C(CSc1nc(CCC2CCCC2)n[nH]1)C(=O)OCC ZINC000172294551 659328375 /nfs/dbraw/zinc/32/83/75/659328375.db2.gz OELUUAZXYMYZRL-UHFFFAOYSA-N 0 1 309.435 3.139 10 30 DGEEMN C#CCN(CC(=O)N(C)[C@H](C)c1ccc(F)cc1)C1CCCC1 ZINC000155870424 661854073 /nfs/dbraw/zinc/85/40/73/661854073.db2.gz LPCVEVWTGUYBMK-OAHLLOKOSA-N 0 1 316.420 3.223 10 30 DGEEMN C#CCN(CC(=O)N(C)Cc1ccc(Cl)s1)C1CCCC1 ZINC000155891219 661854475 /nfs/dbraw/zinc/85/44/75/661854475.db2.gz VWUQTOUWPJDIOA-UHFFFAOYSA-N 0 1 324.877 3.238 10 30 DGEEMN C=CCCCN(C)CC(=O)N(CCC#N)c1ccc(C)c(C)c1 ZINC000076736542 661995382 /nfs/dbraw/zinc/99/53/82/661995382.db2.gz DEQYUSMHOJPEJK-UHFFFAOYSA-N 0 1 313.445 3.448 10 30 DGEEMN C=CC[C@H](CO)NCc1cccc(Cl)c1Br ZINC000719476847 662288753 /nfs/dbraw/zinc/28/87/53/662288753.db2.gz HSLFRWSMKVEUEJ-SNVBAGLBSA-N 0 1 304.615 3.129 10 30 DGEEMN N#Cc1ccc(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)cc1F ZINC000692446720 976482759 /nfs/dbraw/zinc/48/27/59/976482759.db2.gz UISBLDFJJQPMFH-UHFFFAOYSA-N 0 1 312.344 3.174 10 30 DGEEMN CCn1cc(C2CCN(Cc3cc(C#N)cs3)CC2)cn1 ZINC000092809368 185342686 /nfs/dbraw/zinc/34/26/86/185342686.db2.gz GABYNYKYUJZKTO-UHFFFAOYSA-N 0 1 300.431 3.216 10 30 DGEEMN C[C@H](NCc1cn(C)nc1C(F)(F)F)c1cccc(C#N)c1 ZINC000182053661 199379971 /nfs/dbraw/zinc/37/99/71/199379971.db2.gz KMDUOMBLVSDMFU-JTQLQIEISA-N 0 1 308.307 3.161 10 30 DGEEMN CN(Cc1ccc(C#N)cc1)Cc1ccc2c(c1)sc(=O)n2C ZINC000194985926 201321431 /nfs/dbraw/zinc/32/14/31/201321431.db2.gz YRNMZSHDOFTFNF-UHFFFAOYSA-N 0 1 323.421 3.104 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)[C@@H](C)Oc3ccccc3C#N)ccc12 ZINC000091827367 193112836 /nfs/dbraw/zinc/11/28/36/193112836.db2.gz LCMCBDWTNLDEAN-GFCCVEGCSA-N 0 1 320.352 3.149 10 30 DGEEMN Cc1ccc([C@H](C)NCC(=O)Nc2ccc(C#N)cc2)cc1F ZINC000181358883 432126828 /nfs/dbraw/zinc/12/68/28/432126828.db2.gz ABMFGAYXVXJXGD-ZDUSSCGKSA-N 0 1 311.360 3.295 10 30 DGEEMN COc1ccccc1[C@H]1CC(=O)C2=CN[C@H]3CCCC[C@@H]3N=C2C1 ZINC000017066463 182074139 /nfs/dbraw/zinc/07/41/39/182074139.db2.gz VNHDAOAMUWRFGL-COXVUDFISA-N 0 1 324.424 3.381 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2cc(C)oc2C)CC1 ZINC000091509443 400125611 /nfs/dbraw/zinc/12/56/11/400125611.db2.gz CJOKKSZSBVGPHB-AWEZNQCLSA-N 0 1 304.434 3.399 10 30 DGEEMN C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(C)Cc1ccccc1 ZINC000025417877 400237198 /nfs/dbraw/zinc/23/71/98/400237198.db2.gz ANCMRLFOCAXYLH-HNNXBMFYSA-N 0 1 307.397 3.212 10 30 DGEEMN C=CC[C@H]1CCCC[C@H]1NC(=O)c1ccc(CN(C)C)nc1 ZINC000617042509 400291048 /nfs/dbraw/zinc/29/10/48/400291048.db2.gz SFWCCXUTAYOMCP-WMLDXEAASA-N 0 1 301.434 3.008 10 30 DGEEMN N#C[C@@H](c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1 ZINC000611553350 400419792 /nfs/dbraw/zinc/41/97/92/400419792.db2.gz XGADHVKCXWZMMR-FQEVSTJZSA-N 0 1 323.415 3.251 10 30 DGEEMN C[C@]1(C#N)CCCN(C(=O)c2cc(C3CCCCC3)[nH]n2)C1 ZINC000612242662 400512469 /nfs/dbraw/zinc/51/24/69/400512469.db2.gz RGALZDLLUPUMHB-QGZVFWFLSA-N 0 1 300.406 3.223 10 30 DGEEMN C=CCOc1ccc(CNCC(=O)Nc2cccc(F)c2)cc1 ZINC000051188860 400696124 /nfs/dbraw/zinc/69/61/24/400696124.db2.gz LKYGCHHAJYTHSU-UHFFFAOYSA-N 0 1 314.360 3.119 10 30 DGEEMN CC(=Cc1ccc(C2(C#N)CC2)cc1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000594695420 401152409 /nfs/dbraw/zinc/15/24/09/401152409.db2.gz FYYLWZUPDRUXPP-XFXZXTDPSA-N 0 1 316.364 3.066 10 30 DGEEMN C=CC[C@H]1CCN(Cc2nc(-c3ccc(F)c(F)c3)no2)C1 ZINC000625700578 401185382 /nfs/dbraw/zinc/18/53/82/401185382.db2.gz KSGYMYFUOXYGHH-NSHDSACASA-N 0 1 305.328 3.413 10 30 DGEEMN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1C[C@H]1c1cnc[nH]1 ZINC000635119253 401413366 /nfs/dbraw/zinc/41/33/66/401413366.db2.gz KARURECULIFJLF-VXGBXAGGSA-N 0 1 321.833 3.443 10 30 DGEEMN C=CCOCCCNCc1ncc(Br)cc1Cl ZINC000631174491 401416185 /nfs/dbraw/zinc/41/61/85/401416185.db2.gz NDTOLZMLXFJWLZ-UHFFFAOYSA-N 0 1 319.630 3.180 10 30 DGEEMN N#Cc1ccc(CN2CC[C@]3(O)CCCC[C@H]3C2)c(Cl)c1 ZINC000228719894 165390206 /nfs/dbraw/zinc/39/02/06/165390206.db2.gz CJNLAFYBKSLVFU-DOTOQJQBSA-N 0 1 304.821 3.339 10 30 DGEEMN N#Cc1cccnc1N1CCN([C@H]2CCCc3ccccc32)CC1 ZINC000101543845 274928657 /nfs/dbraw/zinc/92/86/57/274928657.db2.gz DCSFLSIOJNVDLO-IBGZPJMESA-N 0 1 318.424 3.153 10 30 DGEEMN C[C@@H](NCC(=O)Nc1cccc(C#N)c1)c1ccc(F)c(F)c1 ZINC000008247903 431386538 /nfs/dbraw/zinc/38/65/38/431386538.db2.gz YDHSPRBDTWHIOY-LLVKDONJSA-N 0 1 315.323 3.126 10 30 DGEEMN C=C[C@H](CC(=O)Nc1cc(-c2nccn2C)n[nH]1)c1ccccc1 ZINC000089512599 431869072 /nfs/dbraw/zinc/86/90/72/431869072.db2.gz GOSBKBBXVQAUNP-CYBMUJFWSA-N 0 1 321.384 3.109 10 30 DGEEMN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1scnc1C1CC1 ZINC000089964389 431887436 /nfs/dbraw/zinc/88/74/36/431887436.db2.gz SSNJWNKCFFWGNE-NSHDSACASA-N 0 1 322.393 3.397 10 30 DGEEMN Cn1c2ccccc2nc1C(C#N)C(=O)c1scnc1C1CC1 ZINC000089964389 431887437 /nfs/dbraw/zinc/88/74/37/431887437.db2.gz SSNJWNKCFFWGNE-NSHDSACASA-N 0 1 322.393 3.397 10 30 DGEEMN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1scnc1C1CC1 ZINC000089964390 431887617 /nfs/dbraw/zinc/88/76/17/431887617.db2.gz SSNJWNKCFFWGNE-LLVKDONJSA-N 0 1 322.393 3.397 10 30 DGEEMN Cn1c2ccccc2nc1C(C#N)C(=O)c1scnc1C1CC1 ZINC000089964390 431887620 /nfs/dbraw/zinc/88/76/20/431887620.db2.gz SSNJWNKCFFWGNE-LLVKDONJSA-N 0 1 322.393 3.397 10 30 DGEEMN CCCCCCCCC(=O)N1CCC(N2CCO[C@H](C)C2)CC1 ZINC000124307626 431889536 /nfs/dbraw/zinc/88/95/36/431889536.db2.gz FIWXBRDUAOVFHN-QGZVFWFLSA-N 0 1 324.509 3.449 10 30 DGEEMN CCCCCCCCC(=O)N1CCC(N2CCO[C@@H](C)C2)CC1 ZINC000124307852 431889892 /nfs/dbraw/zinc/88/98/92/431889892.db2.gz FIWXBRDUAOVFHN-KRWDZBQOSA-N 0 1 324.509 3.449 10 30 DGEEMN CC(C)[C@](C)(C#N)NC(=O)CN[C@@H](C)c1ccc(Cl)s1 ZINC000193113200 432451101 /nfs/dbraw/zinc/45/11/01/432451101.db2.gz CTBPHKPHTSBESP-HZMBPMFUSA-N 0 1 313.854 3.107 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CCC[C@H](c2nc(C)cs2)C1 ZINC000195329929 432619064 /nfs/dbraw/zinc/61/90/64/432619064.db2.gz HEHMKTFRZRNTJO-HNNXBMFYSA-N 0 1 321.490 3.056 10 30 DGEEMN C#CCC(CC#C)C(=O)N1CCC[C@H]1c1nc2ccc(C)cc2[nH]1 ZINC000277816923 432876978 /nfs/dbraw/zinc/87/69/78/432876978.db2.gz WUBLWTYDUAROAH-SFHVURJKSA-N 0 1 319.408 3.198 10 30 DGEEMN C=C(C)[C@H]1OCC[C@@H]1CNCc1ncc(C(F)(F)F)s1 ZINC000280585448 433096704 /nfs/dbraw/zinc/09/67/04/433096704.db2.gz HXZFMRUERUUABQ-BXKDBHETSA-N 0 1 306.353 3.233 10 30 DGEEMN C=CCN1CC[C@H](N2CCCC[C@H]2c2ccc(F)cc2)C1=O ZINC000337194556 433216157 /nfs/dbraw/zinc/21/61/57/433216157.db2.gz VKOQCXYDBBYYKN-IRXDYDNUSA-N 0 1 302.393 3.140 10 30 DGEEMN C=CCC1(CNC(=O)c2ccc(CN(C)C)nc2)CCCC1 ZINC000456507823 433695769 /nfs/dbraw/zinc/69/57/69/433695769.db2.gz ORPWWPGAWXMHKX-UHFFFAOYSA-N 0 1 301.434 3.010 10 30 DGEEMN CCc1nnc(NCc2nc3cccc(C)c3[nH]2)c(C#N)c1CC ZINC000301887155 433779263 /nfs/dbraw/zinc/77/92/63/433779263.db2.gz MPVMINQTFJULPF-UHFFFAOYSA-N 0 1 320.400 3.270 10 30 DGEEMN C[C@@H](C(=O)N[C@H]1CCCC[C@H]1C)N1CCC[C@@H](n2cccn2)C1 ZINC000328699224 434302434 /nfs/dbraw/zinc/30/24/34/434302434.db2.gz MDNNRBNWYQXURJ-TWMKSMIVSA-N 0 1 318.465 3.444 10 30 DGEEMN O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CCc2cncnc2C1 ZINC000329274419 434381760 /nfs/dbraw/zinc/38/17/60/434381760.db2.gz JKKOPNXNNCJVGF-IAGOWNOFSA-N 0 1 322.412 3.085 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCCCCC1)C2 ZINC000329311822 434390404 /nfs/dbraw/zinc/39/04/04/434390404.db2.gz ZTSDDGLERCPLBV-AWEZNQCLSA-N 0 1 318.465 3.285 10 30 DGEEMN [O-]C(=[NH+]C[C@@H]1CCCn2ccnc21)N1CCCc2ccccc2C1 ZINC000329010960 434346643 /nfs/dbraw/zinc/34/66/43/434346643.db2.gz DMUWKKMRBNGAOO-INIZCTEOSA-N 0 1 324.428 3.123 10 30 DGEEMN C[C@H](NCc1ccc2c(c1)OCCO2)c1ccc(C#N)cc1F ZINC000358557383 434397042 /nfs/dbraw/zinc/39/70/42/434397042.db2.gz BNAFSFKDZASREV-LBPRGKRZSA-N 0 1 312.344 3.319 10 30 DGEEMN C[C@@H](NCc1ccc(NC(N)=O)cc1)c1ccc(C#N)cc1F ZINC000358599167 434399525 /nfs/dbraw/zinc/39/95/25/434399525.db2.gz ZHINEVXNVFGBBN-LLVKDONJSA-N 0 1 312.348 3.039 10 30 DGEEMN C=C(Br)CN[C@H]1CCN(C)[C@H]1c1ccc(F)cc1 ZINC000368065722 434565723 /nfs/dbraw/zinc/56/57/23/434565723.db2.gz UUIRGWWMTKBLQP-KBPBESRZSA-N 0 1 313.214 3.069 10 30 DGEEMN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)C2 ZINC000370159794 434608824 /nfs/dbraw/zinc/60/88/24/434608824.db2.gz GYFGZPLBBHBWJQ-CQSZACIVSA-N 0 1 322.412 3.343 10 30 DGEEMN C=CCOc1ccc(CN[C@@H](CC(=O)NC)c2ccccc2)cc1 ZINC000360774068 434690952 /nfs/dbraw/zinc/69/09/52/434690952.db2.gz WKBAQEKNFHUWEC-IBGZPJMESA-N 0 1 324.424 3.218 10 30 DGEEMN C=CCOc1ccc(CN2C[C@@H](C)O[C@]3(CCCOC3)C2)cc1 ZINC000361115193 434802123 /nfs/dbraw/zinc/80/21/23/434802123.db2.gz WOPNXSGCWBYWKL-VQIMIIECSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCN(Cc1ccccc1)C(=O)c1cc(-c2ccn(C)c2)[nH]n1 ZINC000557590923 435059108 /nfs/dbraw/zinc/05/91/08/435059108.db2.gz PQBUARJACMTOEH-UHFFFAOYSA-N 0 1 320.396 3.244 10 30 DGEEMN N#CC1CCC(CNc2nc(C(F)(F)F)nc3[nH]cnc32)CC1 ZINC000562512250 435261412 /nfs/dbraw/zinc/26/14/12/435261412.db2.gz HORKBURXYWEJTO-UHFFFAOYSA-N 0 1 324.310 3.065 10 30 DGEEMN N#CCC1CCN(C(=O)c2cc(C3CCCCC3)[nH]n2)CC1 ZINC000541977627 435647149 /nfs/dbraw/zinc/64/71/49/435647149.db2.gz VQPMKLDDTXMFRS-UHFFFAOYSA-N 0 1 300.406 3.223 10 30 DGEEMN C[C@H](NCc1ccc(C#N)cc1F)c1ccc(-n2ccnn2)cc1 ZINC000179098442 312797311 /nfs/dbraw/zinc/79/73/11/312797311.db2.gz YIDJEDMVZNNCKX-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN C[C@@H](NCc1cc(C#N)ccc1F)c1ccc(-n2ccnn2)cc1 ZINC000182004106 323279478 /nfs/dbraw/zinc/27/94/78/323279478.db2.gz UJWCRJGYSURQRH-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@H](C)c1ccccc1OC ZINC000298059273 331626572 /nfs/dbraw/zinc/62/65/72/331626572.db2.gz DWXUUGYSQDZDSB-CABCVRRESA-N 0 1 304.434 3.159 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)NC[C@H](C)N1CCc2ccccc2C1 ZINC000185064208 337202735 /nfs/dbraw/zinc/20/27/35/337202735.db2.gz KNWAAIJFZNLFTI-HOTGVXAUSA-N 0 1 300.446 3.152 10 30 DGEEMN COc1cc(C=NNc2ccccc2C)cc([N+](=O)[O-])c1O ZINC000034800948 521993799 /nfs/dbraw/zinc/99/37/99/521993799.db2.gz CGAIVBNLKCCNSY-CXUHLZMHSA-N 0 1 301.302 3.063 10 30 DGEEMN C=CCN(CCc1ccccc1)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000133776450 526310615 /nfs/dbraw/zinc/31/06/15/526310615.db2.gz BKTLZLRQASQBPE-MRXNPFEDSA-N 0 1 309.413 3.087 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000181541002 526525855 /nfs/dbraw/zinc/52/58/55/526525855.db2.gz SXQLKRZKWZDSBF-MRXNPFEDSA-N 0 1 319.405 3.060 10 30 DGEEMN C=C(C)CN(CCn1cc(C)cn1)Cc1cnn(C(C)C)c1 ZINC000352904164 526552937 /nfs/dbraw/zinc/55/29/37/526552937.db2.gz SXIOWXBSVKRODU-UHFFFAOYSA-N 0 1 301.438 3.047 10 30 DGEEMN N#Cc1ccc(CN2CC[C@@]3(O)CCCC[C@@H]3C2)c(Cl)c1 ZINC000162924501 526616651 /nfs/dbraw/zinc/61/66/51/526616651.db2.gz CJNLAFYBKSLVFU-WBVHZDCISA-N 0 1 304.821 3.339 10 30 DGEEMN C=CCOc1ccc(CN2CC=C(c3ccnn3C)CC2)cc1 ZINC000348670137 526865131 /nfs/dbraw/zinc/86/51/31/526865131.db2.gz IDDCQRDPBRPURA-UHFFFAOYSA-N 0 1 309.413 3.274 10 30 DGEEMN C=CCOc1ccc(CN[C@H](CO)c2ccc(F)cc2)cc1 ZINC000344363562 526890386 /nfs/dbraw/zinc/89/03/86/526890386.db2.gz DMEWYJVFVZHBDH-GOSISDBHSA-N 0 1 301.361 3.214 10 30 DGEEMN C=CCOc1ccccc1CN1CC=C(c2ccnn2C)CC1 ZINC000348677817 526932080 /nfs/dbraw/zinc/93/20/80/526932080.db2.gz VVLJDSRFJIJWQP-UHFFFAOYSA-N 0 1 309.413 3.274 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@@]2(CCOC2)OC(C)(C)C1 ZINC000355647509 526935618 /nfs/dbraw/zinc/93/56/18/526935618.db2.gz HGORPULIKCRMFD-LJQANCHMSA-N 0 1 317.429 3.021 10 30 DGEEMN C=C[C@@H](CC(=O)N1CCCC[C@@H]1c1nnc[nH]1)c1ccccc1 ZINC000181377652 527420657 /nfs/dbraw/zinc/42/06/57/527420657.db2.gz BENAFAAXSWZHQB-GOEBONIOSA-N 0 1 310.401 3.218 10 30 DGEEMN C=CCCc1ccccc1NS(=O)(=O)c1cncc(OC)c1 ZINC000443417435 527511993 /nfs/dbraw/zinc/51/19/93/527511993.db2.gz LNUYUNJFTOTDQI-UHFFFAOYSA-N 0 1 318.398 3.010 10 30 DGEEMN CCCCCCCCCC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173547645 528122474 /nfs/dbraw/zinc/12/24/74/528122474.db2.gz UJRLDPMQHOMTGX-OAHLLOKOSA-N 0 1 322.453 3.154 10 30 DGEEMN CN(C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1)C1CCCC1 ZINC000328747794 546481413 /nfs/dbraw/zinc/48/14/13/546481413.db2.gz QFMRCRWGWNZZAX-ZDUSSCGKSA-N 0 1 318.465 3.284 10 30 DGEEMN C=CCn1c(C)cc(C(=O)CN2CCCCC[C@@H]2CCO)c1C ZINC000342042816 546554734 /nfs/dbraw/zinc/55/47/34/546554734.db2.gz YMTKFVQDKNFITL-QGZVFWFLSA-N 0 1 318.461 3.101 10 30 DGEEMN C=CCc1cc(OC)cc(CN2CCO[C@H]3CCCC[C@H]32)c1O ZINC000246951968 655827728 /nfs/dbraw/zinc/82/77/28/655827728.db2.gz SKYAFYIUVSTMBB-MSOLQXFVSA-N 0 1 317.429 3.273 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)C=Cc3ccccc3C#N)ccc12 ZINC000180336523 655964614 /nfs/dbraw/zinc/96/46/14/655964614.db2.gz PYQFCRREILCVFJ-RMKNXTFCSA-N 0 1 302.337 3.395 10 30 DGEEMN N#CCc1cccc(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)c1 ZINC000172153905 659320803 /nfs/dbraw/zinc/32/08/03/659320803.db2.gz FEBDIZCWTUFSPW-IBGZPJMESA-N 0 1 320.392 3.184 10 30 DGEEMN C(#Cc1ccccc1)CNCc1cnn(Cc2ccccc2)c1 ZINC000076331001 661978439 /nfs/dbraw/zinc/97/84/39/661978439.db2.gz XGZFFOUEDSHCDH-UHFFFAOYSA-N 0 1 301.393 3.073 10 30 DGEEMN Cn1c(=O)sc2cc(/C=C/C(=O)c3ccccc3O)ccc21 ZINC000193141448 662123957 /nfs/dbraw/zinc/12/39/57/662123957.db2.gz KZOIBVGXOZLLOY-VQHVLOKHSA-N 0 1 311.362 3.202 10 30 DGEEMN N#CCc1ccc(CNCc2cnn(Cc3ccccc3)c2)cc1 ZINC000399009076 1176201529 /nfs/dbraw/zinc/20/15/29/1176201529.db2.gz BURMRAAXORHAED-UHFFFAOYSA-N 0 1 316.408 3.287 10 30 DGEEMN COc1cc(C#N)ccc1CN[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000181740373 199346558 /nfs/dbraw/zinc/34/65/58/199346558.db2.gz HXHUITQYUYVTLW-ZDUSSCGKSA-N 0 1 324.380 3.189 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000172346361 198083662 /nfs/dbraw/zinc/08/36/62/198083662.db2.gz CUASMQYIQNRAOZ-HNNXBMFYSA-N 0 1 305.422 3.024 10 30 DGEEMN COc1ccc(CN2CCC(OCC(C)C)CC2)cc1C#N ZINC000179199996 432049447 /nfs/dbraw/zinc/04/94/47/432049447.db2.gz MJOAFBWIOKGMDZ-UHFFFAOYSA-N 0 1 302.418 3.204 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)CCc3ccc(C#N)cc3)ccc12 ZINC000180343590 432084507 /nfs/dbraw/zinc/08/45/07/432084507.db2.gz VLLYNQDHOHYNNH-UHFFFAOYSA-N 0 1 304.353 3.314 10 30 DGEEMN Cc1nc([C@@H](N[C@@H](C)c2ccc(C#N)s2)c2ccccc2)n[nH]1 ZINC000134874682 432087852 /nfs/dbraw/zinc/08/78/52/432087852.db2.gz PHOZNRDFZOIDCK-ZBEGNZNMSA-N 0 1 323.425 3.487 10 30 DGEEMN COc1ccc(CN2CCC[C@@H]2c2c(C)nn(C)c2C)cc1C#N ZINC000135056150 432096967 /nfs/dbraw/zinc/09/69/67/432096967.db2.gz RMASULULRWCCHL-QGZVFWFLSA-N 0 1 324.428 3.254 10 30 DGEEMN C=CCC[C@H](CCC)NCc1nn(C)cc1Br ZINC000449482315 240236725 /nfs/dbraw/zinc/23/67/25/240236725.db2.gz BKYJYTJSRJMESU-NSHDSACASA-N 0 1 300.244 3.407 10 30 DGEEMN C=CCC[C@H](NCc1cnc(-c2ccccc2)[nH]1)C(=O)OCC ZINC000449659885 240348498 /nfs/dbraw/zinc/34/84/98/240348498.db2.gz WMQQDEBVDITDDG-INIZCTEOSA-N 0 1 313.401 3.064 10 30 DGEEMN C[C@H](CC#N)N(C)Cc1nc2ccc(Br)cc2[nH]1 ZINC000184981078 533603087 /nfs/dbraw/zinc/60/30/87/533603087.db2.gz AATVOLTYXWTZMA-SECBINFHSA-N 0 1 307.195 3.059 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1cc(C)c(C(=O)OCC)s1 ZINC000609916319 400201048 /nfs/dbraw/zinc/20/10/48/400201048.db2.gz WSHJXUHHNBGEHQ-UHFFFAOYSA-N 0 1 324.446 3.070 10 30 DGEEMN C=CC[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000617042068 400290987 /nfs/dbraw/zinc/29/09/87/400290987.db2.gz MSLCNLXULMDDNH-XJKSGUPXSA-N 0 1 310.401 3.336 10 30 DGEEMN C=CC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(CN(C)C)nc1 ZINC000617042508 400291067 /nfs/dbraw/zinc/29/10/67/400291067.db2.gz SFWCCXUTAYOMCP-RHSMWYFYSA-N 0 1 301.434 3.008 10 30 DGEEMN C=CC[C@H]1CCCC[C@@H]1NC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000617043093 400291099 /nfs/dbraw/zinc/29/10/99/400291099.db2.gz ZJBITRNCMVYLLW-BBRMVZONSA-N 0 1 310.401 3.336 10 30 DGEEMN COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000055546960 400876562 /nfs/dbraw/zinc/87/65/62/400876562.db2.gz JLCOJSYXHWDYFW-UHFFFAOYSA-N 0 1 322.773 3.021 10 30 DGEEMN N#Cc1ccc(CNCc2c[nH]nc2-c2ccsc2)c(F)c1 ZINC000614817543 400949777 /nfs/dbraw/zinc/94/97/77/400949777.db2.gz NXEQBWVSIPIBQZ-UHFFFAOYSA-N 0 1 312.373 3.439 10 30 DGEEMN C#C[C@H](NC)c1cc(Br)cc(Br)c1 ZINC000234392208 400974003 /nfs/dbraw/zinc/97/40/03/400974003.db2.gz WYHDWIJAURGTTG-JTQLQIEISA-N 0 1 302.997 3.105 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(Br)c1O ZINC000620305888 401052500 /nfs/dbraw/zinc/05/25/00/401052500.db2.gz UWTMFJCIQVTSJZ-PHIMTYICSA-N 0 1 322.202 3.478 10 30 DGEEMN C=CC[C@H]1CCC[N@H+](Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000594734364 401164232 /nfs/dbraw/zinc/16/42/32/401164232.db2.gz YKXBUDLWGYNDLY-LBPRGKRZSA-N 0 1 304.346 3.081 10 30 DGEEMN C=CCCSCCNCc1nccn1Cc1ccccc1 ZINC000594960399 401208424 /nfs/dbraw/zinc/20/84/24/401208424.db2.gz PUZLVIUPHDCTFC-UHFFFAOYSA-N 0 1 301.459 3.330 10 30 DGEEMN C=C1CC(C)(C(=O)Nc2nc(-c3ccccc3Cl)n[nH]2)C1 ZINC000631350385 401456488 /nfs/dbraw/zinc/45/64/88/401456488.db2.gz SSDWLHSDQFYXIC-UHFFFAOYSA-N 0 1 302.765 3.420 10 30 DGEEMN C=CC(C)(C)CCNC(=O)N1CCC(c2cn[nH]c2C)CC1 ZINC000624463271 401662651 /nfs/dbraw/zinc/66/26/51/401662651.db2.gz BVNLTGHIRHTLNO-UHFFFAOYSA-N 0 1 304.438 3.209 10 30 DGEEMN Cn1cc(CN2CC[C@H](Oc3cccc(Cl)c3)C2)cc1C#N ZINC000191408632 165247665 /nfs/dbraw/zinc/24/76/65/165247665.db2.gz QSXWYTMKUHJPBL-KRWDZBQOSA-N 0 1 315.804 3.203 10 30 DGEEMN CC(C)(C)C1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000172031742 432190961 /nfs/dbraw/zinc/19/09/61/432190961.db2.gz OIENDBBNYUKKID-UHFFFAOYSA-N 0 1 305.466 3.087 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000247271102 432218846 /nfs/dbraw/zinc/21/88/46/432218846.db2.gz JXETYRVQAUKDRO-GDBMZVCRSA-N 0 1 321.490 3.174 10 30 DGEEMN C[C@H](CCOCc1ccccc1)NCc1nc(C#N)cs1 ZINC000352936826 267154201 /nfs/dbraw/zinc/15/42/01/267154201.db2.gz KMASDRBFFDFIHS-CYBMUJFWSA-N 0 1 301.415 3.100 10 30 DGEEMN N#Cc1ccc(Cl)c(C(=O)Nc2cccc(-c3nnc[nH]3)c2)c1 ZINC000375753566 268096027 /nfs/dbraw/zinc/09/60/27/268096027.db2.gz AGKYYKQTJVLLRI-UHFFFAOYSA-N 0 1 323.743 3.249 10 30 DGEEMN N#Cc1cccc(CCNC(=O)c2n[nH]c3ccc(Cl)cc32)c1 ZINC000357672427 268244178 /nfs/dbraw/zinc/24/41/78/268244178.db2.gz HTVAUQJUWLSNCG-UHFFFAOYSA-N 0 1 324.771 3.060 10 30 DGEEMN CCCCCN1c2ccccc2C(=N[N-]c2cccc[nH+]2)C1=O ZINC000006910337 431324032 /nfs/dbraw/zinc/32/40/32/431324032.db2.gz KGEAMYPWIMABCC-HEHNFIMWSA-N 0 1 308.385 3.435 10 30 DGEEMN C=CCC[C@H](C[N@H+](C)Cc1cnccn1)Oc1ccc(C#N)cc1 ZINC000072426505 431336078 /nfs/dbraw/zinc/33/60/78/431336078.db2.gz GAGSIZPRQXAQGQ-LJQANCHMSA-N 0 1 322.412 3.194 10 30 DGEEMN C=CCC[C@H](CN(C)Cc1cnccn1)Oc1ccc(C#N)cc1 ZINC000072426505 431336085 /nfs/dbraw/zinc/33/60/85/431336085.db2.gz GAGSIZPRQXAQGQ-LJQANCHMSA-N 0 1 322.412 3.194 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](c1ccc(C)o1)N1CCCC1 ZINC000076954556 431564461 /nfs/dbraw/zinc/56/44/61/431564461.db2.gz SRZDDCRWFMYXET-INIZCTEOSA-N 0 1 319.449 3.333 10 30 DGEEMN C[C@H](Oc1ccccc1C#N)C(=O)Nc1cccc(Cl)c1O ZINC000077012611 431568335 /nfs/dbraw/zinc/56/83/35/431568335.db2.gz DDDSZOCKNAJJIS-JTQLQIEISA-N 0 1 316.744 3.323 10 30 DGEEMN C=CCC[C@H](O)C[N@H+](Cc1cccc(OC)c1OC)C(C)C ZINC000036031994 431834146 /nfs/dbraw/zinc/83/41/46/431834146.db2.gz HPCBAUDFCWJDCK-INIZCTEOSA-N 0 1 307.434 3.241 10 30 DGEEMN N#C[C@H](C(=O)c1ccn(-c2cccc(Cl)c2)n1)c1ccccn1 ZINC000125478081 431926935 /nfs/dbraw/zinc/92/69/35/431926935.db2.gz YSBVXEDNTSWQCG-AWEZNQCLSA-N 0 1 322.755 3.411 10 30 DGEEMN N#CC(C(=O)c1ccn(-c2cccc(Cl)c2)n1)c1ccccn1 ZINC000125478081 431926938 /nfs/dbraw/zinc/92/69/38/431926938.db2.gz YSBVXEDNTSWQCG-AWEZNQCLSA-N 0 1 322.755 3.411 10 30 DGEEMN CCc1nccn1[C@@H]1CCCN(Cc2ccc(C#N)c(F)c2)C1 ZINC000192009459 432323485 /nfs/dbraw/zinc/32/34/85/432323485.db2.gz ABIOZFDLJPUFRM-MRXNPFEDSA-N 0 1 312.392 3.293 10 30 DGEEMN C=CC[C@@H](CO)[NH2+][C@@H](CC)c1cc(Br)ccc1[O-] ZINC000186402427 432591535 /nfs/dbraw/zinc/59/15/35/432591535.db2.gz LEKXSYQNEBUWHA-AAEUAGOBSA-N 0 1 314.223 3.132 10 30 DGEEMN C=CCOc1ccccc1C(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160304564 432712913 /nfs/dbraw/zinc/71/29/13/432712913.db2.gz JNIQAEZWGQUBNC-UHFFFAOYSA-N 0 1 321.380 3.366 10 30 DGEEMN CC(C)Oc1ccc(F)cc1NC(=O)c1ccc(C#N)c(O)c1 ZINC000188499505 432728474 /nfs/dbraw/zinc/72/84/74/432728474.db2.gz LPRYRZCMEAKNOE-UHFFFAOYSA-N 0 1 314.316 3.442 10 30 DGEEMN [O-]C(N[C@@H]1CCc2ccccc2C1)=[NH+][C@@H]1CCC[C@@H]2OCC[C@H]21 ZINC000329964501 432885113 /nfs/dbraw/zinc/88/51/13/432885113.db2.gz QORJBWHOVGSTIU-XDNAFOTISA-N 0 1 314.429 3.005 10 30 DGEEMN [O-]C(N[C@@H]1CCC[C@@H]2OCC[C@H]21)=[NH+][C@@H]1CCc2ccccc2C1 ZINC000329964501 432885115 /nfs/dbraw/zinc/88/51/15/432885115.db2.gz QORJBWHOVGSTIU-XDNAFOTISA-N 0 1 314.429 3.005 10 30 DGEEMN C=C[C@@H]1OCC[C@H]1CNc1ccnc2cc(F)c(OC)cc21 ZINC000425265544 433139517 /nfs/dbraw/zinc/13/95/17/433139517.db2.gz VYNQPIAUNGYAMM-ZBEGNZNMSA-N 0 1 302.349 3.386 10 30 DGEEMN C=CCOc1ccc(CN2C[C@@H](C)OC3(CCOCC3)C2)cc1 ZINC000448362984 433400099 /nfs/dbraw/zinc/40/00/99/433400099.db2.gz PMUZEQFWHMGPSN-MRXNPFEDSA-N 0 1 317.429 3.021 10 30 DGEEMN C[C@@H]1CN(CCCNc2cc(C#N)nc3ccccc32)C[C@@H](C)O1 ZINC000301339920 433515058 /nfs/dbraw/zinc/51/50/58/433515058.db2.gz HZCFAKHRMJEZNU-HUUCEWRRSA-N 0 1 324.428 3.018 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](CC)O[C@@]2(CCOC2)C1 ZINC000355658714 433554283 /nfs/dbraw/zinc/55/42/83/433554283.db2.gz MBAHSFOYENPPPR-HKUYNNGSSA-N 0 1 317.429 3.021 10 30 DGEEMN CC#CCCCC(=O)N1CCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 ZINC000364310685 434266874 /nfs/dbraw/zinc/26/68/74/434266874.db2.gz XWXKTWGACOPQCM-MRXNPFEDSA-N 0 1 322.412 3.329 10 30 DGEEMN CC#CCCCC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000364310685 434266884 /nfs/dbraw/zinc/26/68/84/434266884.db2.gz XWXKTWGACOPQCM-MRXNPFEDSA-N 0 1 322.412 3.329 10 30 DGEEMN C[C@@H]1CC[C@H](NC(=O)N[C@@H]2CCc3nc[nH]c3C2)c2ccccc21 ZINC000329729768 434466267 /nfs/dbraw/zinc/46/62/67/434466267.db2.gz PIAVEUCTQBDUPO-IOASZLSFSA-N 0 1 324.428 3.409 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N1CC[C@H](CC(F)(F)F)C1 ZINC000444700640 434786281 /nfs/dbraw/zinc/78/62/81/434786281.db2.gz ODUPIYIGQSYFOD-QWHCGFSZSA-N 0 1 306.372 3.074 10 30 DGEEMN C=CCCCCCNC(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000582249168 336394221 /nfs/dbraw/zinc/39/42/21/336394221.db2.gz HHSXZPWAFOKEPZ-INIZCTEOSA-N 0 1 319.449 3.462 10 30 DGEEMN COC(=O)[C@@H](C)[C@H](NCC#Cc1ccccc1)c1ccccc1 ZINC000192115105 340562274 /nfs/dbraw/zinc/56/22/74/340562274.db2.gz NCGGAVXTBXLTCX-LPHOPBHVSA-N 0 1 307.393 3.178 10 30 DGEEMN C=CCCCCCN1CCN([C@@H](C)c2nc(CC)no2)CC1 ZINC000193337160 340576371 /nfs/dbraw/zinc/57/63/71/340576371.db2.gz NDMQBLPKZPEYOB-HNNXBMFYSA-N 0 1 306.454 3.057 10 30 DGEEMN C=CCN(CCc1ccco1)C(=O)c1cc(-c2ccoc2)[nH]n1 ZINC000543703470 341054186 /nfs/dbraw/zinc/05/41/86/341054186.db2.gz GZVXFPGKDCKMQA-UHFFFAOYSA-N 0 1 311.341 3.134 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](C)N1CCc2ccccc2C1 ZINC000076943999 341216027 /nfs/dbraw/zinc/21/60/27/341216027.db2.gz GEYDRGDOXJVZRP-MRXNPFEDSA-N 0 1 315.461 3.041 10 30 DGEEMN C=CC[C@H](CC)[NH+]=C([O-])N[C@H]1CCc2cnn(C(C)C)c2C1 ZINC000330826296 527142834 /nfs/dbraw/zinc/14/28/34/527142834.db2.gz RJNRJCDKHOQZNA-GJZGRUSLSA-N 0 1 304.438 3.180 10 30 DGEEMN C=CC[C@H](CC)NC([O-])=[NH+][C@H]1CCc2cnn(C(C)C)c2C1 ZINC000330826296 527142840 /nfs/dbraw/zinc/14/28/40/527142840.db2.gz RJNRJCDKHOQZNA-GJZGRUSLSA-N 0 1 304.438 3.180 10 30 DGEEMN C=CCCC[C@H](C)NC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000342963809 527290920 /nfs/dbraw/zinc/29/09/20/527290920.db2.gz GOAUSYYSPVDTPY-ZDUSSCGKSA-N 0 1 300.406 3.415 10 30 DGEEMN C#C[C@H](C)NCc1cccc2c1N(C(=O)OC(C)(C)C)CC2 ZINC000229163604 546272106 /nfs/dbraw/zinc/27/21/06/546272106.db2.gz DAJCJWWMMNCEIR-ZDUSSCGKSA-N 0 1 300.402 3.096 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NC1(C)CCCC1)C2 ZINC000329308964 546485177 /nfs/dbraw/zinc/48/51/77/546485177.db2.gz ZBAJHMKCTLJXIM-CYBMUJFWSA-N 0 1 318.465 3.332 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@@H](NC([O-])=[NH+]C1(C)CCCC1)C2 ZINC000329308964 546485179 /nfs/dbraw/zinc/48/51/79/546485179.db2.gz ZBAJHMKCTLJXIM-CYBMUJFWSA-N 0 1 318.465 3.332 10 30 DGEEMN C#CCOc1ccccc1CNCC[N@@H+]1[C@H](C)CCC[C@@H]1C ZINC000730818364 574536703 /nfs/dbraw/zinc/53/67/03/574536703.db2.gz QBPRHUYIDFYCFB-CALCHBBNSA-N 0 1 300.446 3.051 10 30 DGEEMN Cc1ccc(N=NC2CCN(Cc3ccccn3)C[C@H]2C)nc1 ZINC000734365129 574657969 /nfs/dbraw/zinc/65/79/69/574657969.db2.gz CCYHSNLWVUNBMV-OAHLLOKOSA-N 0 1 309.417 3.095 10 30 DGEEMN C=CCOc1ccccc1CNCc1ccc(OCC#N)cc1 ZINC000729685574 575260632 /nfs/dbraw/zinc/26/06/32/575260632.db2.gz ZJZXECAJWMJJID-UHFFFAOYSA-N 0 1 308.381 3.444 10 30 DGEEMN COc1cc(CN=Nc2ccc(C)cn2)ccc1OC(F)F ZINC000727259641 576116096 /nfs/dbraw/zinc/11/60/96/576116096.db2.gz JBAOYQSWKIMBAM-UHFFFAOYSA-N 0 1 307.300 3.446 10 30 DGEEMN N#CC(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccccn1 ZINC000049457449 655523998 /nfs/dbraw/zinc/52/39/98/655523998.db2.gz QYTPMRIRXQSBBG-CYBMUJFWSA-N 0 1 320.270 3.399 10 30 DGEEMN C[C@@H]1C[C@@H](CC(=O)C(C#N)C(=O)N2CCCC2)CC(C)(C)C1 ZINC000171363620 659277373 /nfs/dbraw/zinc/27/73/73/659277373.db2.gz IUHBRGKCZZRHBH-QLFBSQMISA-N 0 1 304.434 3.170 10 30 DGEEMN CCCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000076818919 662000831 /nfs/dbraw/zinc/00/08/31/662000831.db2.gz ZDTYDIAKRHHIFK-BZUAXINKSA-N 0 1 304.434 3.218 10 30 DGEEMN C#CCOc1ccccc1CNCc1ccc(NC(=O)OC)cc1 ZINC000078484173 1196733106 /nfs/dbraw/zinc/73/31/06/1196733106.db2.gz QZEWZCKWMPCNQJ-UHFFFAOYSA-N 0 1 324.380 3.167 10 30 DGEEMN N#Cc1ccc(CNC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)o1 ZINC000174322061 198319352 /nfs/dbraw/zinc/31/93/52/198319352.db2.gz YGUCCPPZWKGKPA-KRWDZBQOSA-N 0 1 309.413 3.296 10 30 DGEEMN Cn1cc([C@H]2CCCN2Cc2cccc(OCCCC#N)c2)cn1 ZINC000131862309 432041644 /nfs/dbraw/zinc/04/16/44/432041644.db2.gz NVTXNMGUEZSVJK-LJQANCHMSA-N 0 1 324.428 3.440 10 30 DGEEMN Cn1nccc1CNCc1ccc(-c2ccccc2C#N)cc1 ZINC000180334357 432083974 /nfs/dbraw/zinc/08/39/74/432083974.db2.gz XCTXHQBNICUULH-UHFFFAOYSA-N 0 1 302.381 3.249 10 30 DGEEMN Cn1cncc1CNCc1ccc(-c2ccccc2C#N)cc1 ZINC000180334600 432084137 /nfs/dbraw/zinc/08/41/37/432084137.db2.gz GWOWVGRLMZFBHO-UHFFFAOYSA-N 0 1 302.381 3.249 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)CSc3ccc(C#N)cc3)ccc12 ZINC000091835946 193115814 /nfs/dbraw/zinc/11/58/14/193115814.db2.gz JSESJUBPVMVYHM-UHFFFAOYSA-N 0 1 322.393 3.474 10 30 DGEEMN C=CCCc1ccccc1NC(=O)NCc1n[nH]c(C2CC2)n1 ZINC000455388957 242187104 /nfs/dbraw/zinc/18/71/04/242187104.db2.gz VRMQQFSFYSYDHT-UHFFFAOYSA-N 0 1 311.389 3.122 10 30 DGEEMN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@H](C)[C@H]1c1cccc(F)c1 ZINC000472320548 244297644 /nfs/dbraw/zinc/29/76/44/244297644.db2.gz ORUFMNBOOIKCMV-KXBFYZLASA-N 0 1 316.420 3.409 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CC[C@H](C)[C@H]1c1cccc(F)c1 ZINC000472320548 244297649 /nfs/dbraw/zinc/29/76/49/244297649.db2.gz ORUFMNBOOIKCMV-KXBFYZLASA-N 0 1 316.420 3.409 10 30 DGEEMN CCCCN(CCCC)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000128123034 284364602 /nfs/dbraw/zinc/36/46/02/284364602.db2.gz GLZBXUOBXJZXPR-UHFFFAOYSA-N 0 1 322.474 3.234 10 30 DGEEMN CCn1ccnc1[C@@H](NCc1cccc(C#N)c1)C1CCOCC1 ZINC000284778164 218173522 /nfs/dbraw/zinc/17/35/22/218173522.db2.gz QEQXUVNSNFGFIV-SFHVURJKSA-N 0 1 324.428 3.032 10 30 DGEEMN Cc1cc(C#N)ccc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000159499869 197358387 /nfs/dbraw/zinc/35/83/87/197358387.db2.gz LAJIMWRLTZMWCP-KRWDZBQOSA-N 0 1 323.396 3.027 10 30 DGEEMN CCN(CC)Cc1ccc(C(=O)N[C@@](C)(C#N)CC(C)C)o1 ZINC000608777680 400119427 /nfs/dbraw/zinc/11/94/27/400119427.db2.gz YOWMJUIMRDMLEU-QGZVFWFLSA-N 0 1 305.422 3.180 10 30 DGEEMN CC(C)(C)OC(=O)NCCN1CCC[C@H]1c1ccc(C#N)cc1 ZINC000616609450 400185313 /nfs/dbraw/zinc/18/53/13/400185313.db2.gz AOYSRXWQNAFMGL-INIZCTEOSA-N 0 1 315.417 3.220 10 30 DGEEMN CN(CC(=O)NC1(C#N)CCCCC1)C(C)(C)c1ccccc1 ZINC000585754706 400138061 /nfs/dbraw/zinc/13/80/61/400138061.db2.gz VLOSTUBEFZPMBA-UHFFFAOYSA-N 0 1 313.445 3.196 10 30 DGEEMN C=CCCC1(CNC(=O)CCCCc2cn[nH]n2)CCCC1 ZINC000617416906 400385569 /nfs/dbraw/zinc/38/55/69/400385569.db2.gz CHALXWMGAGEAMH-UHFFFAOYSA-N 0 1 304.438 3.160 10 30 DGEEMN C/C(=C/c1cccc(C(F)(F)F)c1)CN1CC[C@](O)(CC#N)C1 ZINC000592522764 400663881 /nfs/dbraw/zinc/66/38/81/400663881.db2.gz RNJRBHLHRIAFBO-RCBBPTIPSA-N 0 1 324.346 3.459 10 30 DGEEMN C=CCN1C(=O)N=NC1S[C@@H](C#N)c1ccc(Cl)cc1 ZINC000619864788 400911471 /nfs/dbraw/zinc/91/14/71/400911471.db2.gz IPHYNCWMFLHEBN-NSHDSACASA-N 0 1 306.778 3.180 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN(C)[C@@H](C)Cc1ccc(C)cc1 ZINC000606447398 400914837 /nfs/dbraw/zinc/91/48/37/400914837.db2.gz GQYVZLVDPAXBRK-KRWDZBQOSA-N 0 1 302.462 3.282 10 30 DGEEMN C=CCN(CC(F)(F)F)C(=O)c1ccc(CN(CC)CC)o1 ZINC000625181229 401052801 /nfs/dbraw/zinc/05/28/01/401052801.db2.gz DMVDHXPTWAFYII-UHFFFAOYSA-N 0 1 318.339 3.312 10 30 DGEEMN C=CCN(CCc1ccco1)Cc1cccc(C(=O)OCC)n1 ZINC000600143655 401193341 /nfs/dbraw/zinc/19/33/41/401193341.db2.gz TXCZIBPAUXWCPD-UHFFFAOYSA-N 0 1 314.385 3.082 10 30 DGEEMN N#Cc1ccc(CSc2nc(-c3ccccn3)n[nH]2)cc1F ZINC000188015164 165108788 /nfs/dbraw/zinc/10/87/88/165108788.db2.gz CBEUNMZKMAELEP-UHFFFAOYSA-N 0 1 311.345 3.170 10 30 DGEEMN N#CCCN(Cc1cnc(-c2ccccc2)[nH]1)Cc1ccccn1 ZINC000179454876 228351803 /nfs/dbraw/zinc/35/18/03/228351803.db2.gz REICHEIAVOGBPK-UHFFFAOYSA-N 0 1 317.396 3.388 10 30 DGEEMN C[C@@H]1CC(CNC([O-])=[NH+][C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)C[C@@H](C)O1 ZINC000329811813 228961980 /nfs/dbraw/zinc/96/19/80/228961980.db2.gz RRIRXIQYLPZAQI-FQWUGETNSA-N 0 1 314.429 3.032 10 30 DGEEMN C[C@H](NCCC(=O)Nc1ccccc1)c1ccc(C#N)cc1F ZINC000358554525 267181079 /nfs/dbraw/zinc/18/10/79/267181079.db2.gz KLMRRXNAJWXFDE-ZDUSSCGKSA-N 0 1 311.360 3.377 10 30 DGEEMN C=CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000070742990 431257524 /nfs/dbraw/zinc/25/75/24/431257524.db2.gz LUOAPPLGHDSADS-UWVGGRQHSA-N 0 1 301.217 3.335 10 30 DGEEMN C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1nccs1 ZINC000072479537 431336970 /nfs/dbraw/zinc/33/69/70/431336970.db2.gz SESZAAKPZJHYLB-OAHLLOKOSA-N 0 1 303.431 3.384 10 30 DGEEMN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1nccs1 ZINC000072479537 431336975 /nfs/dbraw/zinc/33/69/75/431336975.db2.gz SESZAAKPZJHYLB-OAHLLOKOSA-N 0 1 303.431 3.384 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)NCCc1c[nH]c2ccccc12 ZINC000076735996 431562583 /nfs/dbraw/zinc/56/25/83/431562583.db2.gz SOEQPCXPOWGZMR-OAHLLOKOSA-N 0 1 313.445 3.113 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@@H](C)c1ccc(OC)c(F)c1 ZINC000078691248 431696769 /nfs/dbraw/zinc/69/67/69/431696769.db2.gz NJEBLHOUIDMLJR-KBPBESRZSA-N 0 1 320.408 3.074 10 30 DGEEMN Cc1cccc(NC[C@H]2CC[N@@H+](Cc3ccc(F)c(C#N)c3)C2)n1 ZINC000119542434 431703692 /nfs/dbraw/zinc/70/36/92/431703692.db2.gz ANZQDUUFLKTHEO-MRXNPFEDSA-N 0 1 324.403 3.335 10 30 DGEEMN C=C(Br)CN[C@@H](C)c1ccc(OC)c(OC)c1 ZINC000040491105 431857028 /nfs/dbraw/zinc/85/70/28/431857028.db2.gz KECPMUIMZNQQTO-JTQLQIEISA-N 0 1 300.196 3.263 10 30 DGEEMN N#Cc1ccc2ncc(CNCc3ccc(F)c(Cl)c3)n2c1 ZINC000123554068 431867910 /nfs/dbraw/zinc/86/79/10/431867910.db2.gz NKUBYVZVPLJDOF-UHFFFAOYSA-N 0 1 314.751 3.288 10 30 DGEEMN N#Cc1ccc([C@@H](O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000126624070 431954657 /nfs/dbraw/zinc/95/46/57/431954657.db2.gz QRLAVKRYPOHLQL-FQEVSTJZSA-N 0 1 304.393 3.381 10 30 DGEEMN C=CCCC(=O)N[C@H]1CCN(C2CC2)[C@@H]1c1cccc(OC)c1 ZINC000183251383 432274997 /nfs/dbraw/zinc/27/49/97/432274997.db2.gz ZEMCSMQXJQJIBL-PKOBYXMFSA-N 0 1 314.429 3.055 10 30 DGEEMN C[C@@H]1CCCN(C(=O)C2CCN(CC#Cc3ccccc3)CC2)C1 ZINC000191945458 432316164 /nfs/dbraw/zinc/31/61/64/432316164.db2.gz KGENIHZVTQGKAZ-GOSISDBHSA-N 0 1 324.468 3.009 10 30 DGEEMN C(#Cc1ccccc1)CN(CCc1ccccc1)[C@H]1CCOC1 ZINC000192064947 432331100 /nfs/dbraw/zinc/33/11/00/432331100.db2.gz KXPSNSJYIGAJKS-NRFANRHFSA-N 0 1 305.421 3.372 10 30 DGEEMN N#Cc1ccccc1N1CCCN(CC#Cc2ccccc2)CC1 ZINC000191937418 432315917 /nfs/dbraw/zinc/31/59/17/432315917.db2.gz UOIRJPIHSLFXDO-UHFFFAOYSA-N 0 1 315.420 3.122 10 30 DGEEMN CC(C)N1CCN(C(=O)Nc2ccc(C(C)(C)C#N)cc2)CC1 ZINC000193050821 432444081 /nfs/dbraw/zinc/44/40/81/432444081.db2.gz JAEBDXNWKKZRMS-UHFFFAOYSA-N 0 1 314.433 3.046 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@H](C)c1ccc(Cl)s1 ZINC000193112135 432449829 /nfs/dbraw/zinc/44/98/29/432449829.db2.gz YKXICQNWVYLMBJ-LLVKDONJSA-N 0 1 300.855 3.477 10 30 DGEEMN C=CCOc1cccc(C[N@@H+]2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])c1 ZINC000263466622 432546052 /nfs/dbraw/zinc/54/60/52/432546052.db2.gz CRYGLRKELCZZTQ-NXHRZFHOSA-N 0 1 315.413 3.469 10 30 DGEEMN CO[C@H]1C[N@@H+](CC#Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1C ZINC000189363973 432780549 /nfs/dbraw/zinc/78/05/49/432780549.db2.gz UXGDBOMZDFKNET-BBRMVZONSA-N 0 1 311.347 3.414 10 30 DGEEMN CO[C@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1C ZINC000189363973 432780552 /nfs/dbraw/zinc/78/05/52/432780552.db2.gz UXGDBOMZDFKNET-BBRMVZONSA-N 0 1 311.347 3.414 10 30 DGEEMN CC[C@H](NC([O-])=[NH+]C[C@H]1CCc2nccn2C1)c1cccs1 ZINC000329953620 432884441 /nfs/dbraw/zinc/88/44/41/432884441.db2.gz NGWFFJLWPAHYKL-OLZOCXBDSA-N 0 1 318.446 3.162 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@H](C)c1ccccc1OC ZINC000298059275 433044762 /nfs/dbraw/zinc/04/47/62/433044762.db2.gz DWXUUGYSQDZDSB-HUUCEWRRSA-N 0 1 304.434 3.159 10 30 DGEEMN C=C(C)[C@@H]1OCC[C@H]1CNCc1ncc(C(F)(F)F)s1 ZINC000280585452 433097257 /nfs/dbraw/zinc/09/72/57/433097257.db2.gz HXZFMRUERUUABQ-CABZTGNLSA-N 0 1 306.353 3.233 10 30 DGEEMN COc1cc(CN2CCC(c3nccc(C)n3)CC2)ccc1C#N ZINC000374217835 433180489 /nfs/dbraw/zinc/18/04/89/433180489.db2.gz PXFTTXZQFRSEDL-UHFFFAOYSA-N 0 1 322.412 3.045 10 30 DGEEMN COc1cc(CN2CC[C@H](O)c3ccccc3C2)ccc1C#N ZINC000374219672 433180791 /nfs/dbraw/zinc/18/07/91/433180791.db2.gz XWYCSQCTMBOJTK-SFHVURJKSA-N 0 1 308.381 3.006 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)OC3(CCOCC3)C2)cc1 ZINC000448362983 433395681 /nfs/dbraw/zinc/39/56/81/433395681.db2.gz PMUZEQFWHMGPSN-INIZCTEOSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccc(C[NH2+]Cc2nc(C)c(C(=O)[O-])s2)cc1 ZINC000426677704 433560858 /nfs/dbraw/zinc/56/08/58/433560858.db2.gz NTUWRJRDZXXVFZ-UHFFFAOYSA-N 0 1 318.398 3.004 10 30 DGEEMN C=CCN(Cc1cn(-c2ccncc2)nc1C)CC(F)(F)F ZINC000346131293 434136473 /nfs/dbraw/zinc/13/64/73/434136473.db2.gz AKWGWGUWVLGQQY-UHFFFAOYSA-N 0 1 310.323 3.126 10 30 DGEEMN C=CCN(CCc1ccccc1)Cc1ccc(C(=O)OC)cn1 ZINC000286127279 434170523 /nfs/dbraw/zinc/17/05/23/434170523.db2.gz WERNHMBEZLTHQP-UHFFFAOYSA-N 0 1 310.397 3.099 10 30 DGEEMN C=CC[C@@H](C)[C@H](C)NCc1ncn(Cc2cccc(F)c2)n1 ZINC000437103965 434216464 /nfs/dbraw/zinc/21/64/64/434216464.db2.gz CJEQYCJZAKBXHA-KGLIPLIRSA-N 0 1 302.397 3.156 10 30 DGEEMN C#Cc1ccccc1CC(=O)Nc1cccc2c1CN(C1CC1)C2 ZINC000365875690 434312389 /nfs/dbraw/zinc/31/23/89/434312389.db2.gz AXUFUEKUNHUFBK-UHFFFAOYSA-N 0 1 316.404 3.327 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])N1CCCCCC1)C2 ZINC000329311823 434389887 /nfs/dbraw/zinc/38/98/87/434389887.db2.gz ZTSDDGLERCPLBV-CQSZACIVSA-N 0 1 318.465 3.285 10 30 DGEEMN C=CCN(CC1CCCCC1)C(=O)N[C@H]1CCc2nc[nH]c2C1 ZINC000366144923 434343930 /nfs/dbraw/zinc/34/39/30/434343930.db2.gz TWSXABBZULCOSK-HNNXBMFYSA-N 0 1 316.449 3.045 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N1CC[C@H](CC(F)(F)F)C1 ZINC000444700635 434788097 /nfs/dbraw/zinc/78/80/97/434788097.db2.gz ODUPIYIGQSYFOD-CHWSQXEVSA-N 0 1 306.372 3.074 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)O[C@]3(CCCOC3)C2)cc1 ZINC000361115192 434802163 /nfs/dbraw/zinc/80/21/63/434802163.db2.gz WOPNXSGCWBYWKL-QFBILLFUSA-N 0 1 317.429 3.021 10 30 DGEEMN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1NCc1ccc(Br)cc1C#N ZINC000528761547 435029272 /nfs/dbraw/zinc/02/92/72/435029272.db2.gz ZBVPJKVSVQVLIC-ZVXAKGHKSA-N 0 1 323.234 3.222 10 30 DGEEMN C=CCN(CCc1ccco1)Cc1cc(C(=O)OC)oc1C ZINC000539816257 435569343 /nfs/dbraw/zinc/56/93/43/435569343.db2.gz GPPLWYXFBDYTCO-UHFFFAOYSA-N 0 1 303.358 3.198 10 30 DGEEMN COc1cccc(F)c1[C@@H](C)NCCOc1ccccc1C#N ZINC000179938121 323217535 /nfs/dbraw/zinc/21/75/35/323217535.db2.gz JWMGQYKLUIBPIS-CYBMUJFWSA-N 0 1 314.360 3.436 10 30 DGEEMN COc1ccc(C#N)cc1CN[C@@H](C)c1ccc2c(c1)OCO2 ZINC000182274588 323290333 /nfs/dbraw/zinc/29/03/33/323290333.db2.gz SFAGJVUTDUSYFF-LBPRGKRZSA-N 0 1 310.353 3.146 10 30 DGEEMN CC(=O)c1ccc(NC(=O)c2ccc(C#N)c(O)c2)cc1Cl ZINC000188785919 323429333 /nfs/dbraw/zinc/42/93/33/323429333.db2.gz ZCVLWSVAXWVPNZ-UHFFFAOYSA-N 0 1 314.728 3.372 10 30 DGEEMN FC(F)C(F)(F)COCCN1CCC[C@@H](C(F)(F)F)C1 ZINC000188571906 333375683 /nfs/dbraw/zinc/37/56/83/333375683.db2.gz VFWHVGXEFDDMNJ-MRVPVSSYSA-N 0 1 311.241 3.178 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)NC[C@H](C)N1CCc2ccccc2C1 ZINC000185064227 337202782 /nfs/dbraw/zinc/20/27/82/337202782.db2.gz KNWAAIJFZNLFTI-CVEARBPZSA-N 0 1 300.446 3.152 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(C)[C@H](C)[C@@H]1C ZINC000505038680 340159691 /nfs/dbraw/zinc/15/96/91/340159691.db2.gz LAYJDZRFQAMSCS-CABCVRRESA-N 0 1 301.434 3.362 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N[C@@H](c1ccc(OC)cc1)C1CC1 ZINC000076738475 341213515 /nfs/dbraw/zinc/21/35/15/341213515.db2.gz KLTZKJJHSCGESE-LJQANCHMSA-N 0 1 316.445 3.161 10 30 DGEEMN C=CCN(CCc1ccnn1CC)Cc1cccc([N+](=O)[O-])c1 ZINC000338549274 526328837 /nfs/dbraw/zinc/32/88/37/526328837.db2.gz PLTSDKKKFOGKCW-UHFFFAOYSA-N 0 1 314.389 3.042 10 30 DGEEMN C=CCOc1ccc(CN2CCCN(CC(F)F)CC2)cc1 ZINC000349196315 526866241 /nfs/dbraw/zinc/86/62/41/526866241.db2.gz UYQILKOSLHRJTB-UHFFFAOYSA-N 0 1 310.388 3.024 10 30 DGEEMN C=CC[C@@H](CO)NCc1ccc(Cl)cc1Br ZINC000184274860 527101334 /nfs/dbraw/zinc/10/13/34/527101334.db2.gz XIBOAZGPOJRTAW-NSHDSACASA-N 0 1 304.615 3.129 10 30 DGEEMN C=CCCCN(C)Cc1c(C)nn(C)c1OCC(F)(F)F ZINC000128888285 527191630 /nfs/dbraw/zinc/19/16/30/527191630.db2.gz PMVNBASVSHKQOO-UHFFFAOYSA-N 0 1 305.344 3.068 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000359505975 527249779 /nfs/dbraw/zinc/24/97/79/527249779.db2.gz HHLRQGSQDPIYLC-CQSZACIVSA-N 0 1 322.399 3.467 10 30 DGEEMN C=CCCC[C@@H](C)NC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000342963808 527266633 /nfs/dbraw/zinc/26/66/33/527266633.db2.gz GOAUSYYSPVDTPY-CYBMUJFWSA-N 0 1 300.406 3.415 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N1CCC(C)=C(c2ccco2)C1 ZINC000338341892 527625339 /nfs/dbraw/zinc/62/53/39/527625339.db2.gz LIIYBNUZHKEWDX-MRXNPFEDSA-N 0 1 314.429 3.348 10 30 DGEEMN CC[C@@H](C#N)Oc1cccc(CNCc2cnn3ccccc23)c1 ZINC000733800410 574639986 /nfs/dbraw/zinc/63/99/86/574639986.db2.gz PQVOYNMLAFJOFX-KRWDZBQOSA-N 0 1 320.396 3.305 10 30 DGEEMN COCC1CCN(Cc2cc(Cl)ccc2OCC#N)CC1 ZINC000735310734 574696932 /nfs/dbraw/zinc/69/69/32/574696932.db2.gz CYGPCPXRGCNOJR-UHFFFAOYSA-N 0 1 308.809 3.101 10 30 DGEEMN C#CCN1CCC[C@H]1COC(=O)c1ccccc1SC(C)C ZINC000729812051 575263691 /nfs/dbraw/zinc/26/36/91/575263691.db2.gz KKBVHURKEMHMIL-HNNXBMFYSA-N 0 1 317.454 3.442 10 30 DGEEMN Cc1cc(C#N)ccc1C(=O)O[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000129884351 625794435 /nfs/dbraw/zinc/79/44/35/625794435.db2.gz GZKOJSNDHHEELO-SFHVURJKSA-N 0 1 320.392 3.298 10 30 DGEEMN Cc1cc(C#N)ccc1C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000129884351 625794439 /nfs/dbraw/zinc/79/44/39/625794439.db2.gz GZKOJSNDHHEELO-SFHVURJKSA-N 0 1 320.392 3.298 10 30 DGEEMN N#Cc1ccc(O)c(NC(=O)c2c[nH]nc2-c2ccc(F)cc2)c1 ZINC000179732520 655913024 /nfs/dbraw/zinc/91/30/24/655913024.db2.gz QAXBZWCONBZZHX-UHFFFAOYSA-N 0 1 322.299 3.045 10 30 DGEEMN COc1ccc(F)cc1CNCc1ccc(O[C@H](C)C#N)cc1 ZINC000189200333 656153203 /nfs/dbraw/zinc/15/32/03/656153203.db2.gz CRSJRWHFYBLYSM-CYBMUJFWSA-N 0 1 314.360 3.415 10 30 DGEEMN C#CCN(C(=O)c1cc(-c2ccc(F)cc2)[nH]n1)C1CCCC1 ZINC000164012178 658912274 /nfs/dbraw/zinc/91/22/74/658912274.db2.gz RCQOLKDIFJPFFN-UHFFFAOYSA-N 0 1 311.360 3.234 10 30 DGEEMN Cc1ccc(O)c(C(=O)/C=C/c2cnc3ccc(C#N)cn23)c1 ZINC000156694558 661864473 /nfs/dbraw/zinc/86/44/73/661864473.db2.gz UTHCBXCOAWXSJP-GQCTYLIASA-N 0 1 303.321 3.116 10 30 DGEEMN COc1cnccc1[C@@H](C)NCc1ccc(O[C@@H](C)C#N)cc1 ZINC000189547715 661981486 /nfs/dbraw/zinc/98/14/86/661981486.db2.gz GXGDLABQEQYHGU-UONOGXRCSA-N 0 1 311.385 3.232 10 30 DGEEMN COc1ccc(N2CCCN(CC#Cc3ccccc3)CC2)cc1 ZINC000191954479 662084555 /nfs/dbraw/zinc/08/45/55/662084555.db2.gz AFIGMVYRNHZIES-UHFFFAOYSA-N 0 1 320.436 3.259 10 30 DGEEMN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000246519707 662263380 /nfs/dbraw/zinc/26/33/80/662263380.db2.gz HQZWIWOBFPEJTR-ULQDDVLXSA-N 0 1 316.445 3.361 10 30 DGEEMN Cn1cc(C#N)cc1C(=O)Nc1ccc2nc(C(C)(C)C)[nH]c2c1 ZINC000081587339 192297234 /nfs/dbraw/zinc/29/72/34/192297234.db2.gz MFNZNNHTCXHPDG-UHFFFAOYSA-N 0 1 321.384 3.323 10 30 DGEEMN CN(Cc1cnc2ccc(C#N)cn12)[C@H]1CCc2ccccc21 ZINC000179906790 432073898 /nfs/dbraw/zinc/07/38/98/432073898.db2.gz FGPRTFURLKQIAO-SFHVURJKSA-N 0 1 302.381 3.325 10 30 DGEEMN CC1=C2C(=O)C[C@@H](c3ccccc3O)CC2=N[C@H]2CCCC[C@@H]2N1 ZINC000017066469 182074088 /nfs/dbraw/zinc/07/40/88/182074088.db2.gz YKZNHYZHWXQTTH-BPUTZDHNSA-N 0 1 324.424 3.468 10 30 DGEEMN C[C@H](NCc1cn(C)nc1C(F)(F)F)c1ccc(C#N)cc1 ZINC000159812478 197366501 /nfs/dbraw/zinc/36/65/01/197366501.db2.gz SRAIJAHZSVOMMI-JTQLQIEISA-N 0 1 308.307 3.161 10 30 DGEEMN COc1ccc(CN2CCS[C@@H](C)C2)cc1OCCCC#N ZINC000131410737 533564763 /nfs/dbraw/zinc/56/47/63/533564763.db2.gz JGNLEDUXIKNNAT-AWEZNQCLSA-N 0 1 320.458 3.315 10 30 DGEEMN C=CCC1(c2nc(-c3ccn4cncc4c3)no2)CCOCC1 ZINC000351290903 400245381 /nfs/dbraw/zinc/24/53/81/400245381.db2.gz KWLHQOWKCITDIR-UHFFFAOYSA-N 0 1 310.357 3.009 10 30 DGEEMN C=CC[C@H]1CCCC[C@H]1NC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000617043096 400291154 /nfs/dbraw/zinc/29/11/54/400291154.db2.gz ZJBITRNCMVYLLW-XJKSGUPXSA-N 0 1 310.401 3.336 10 30 DGEEMN C=CCC[C@@H](NCc1cn(C)nc1[N+](=O)[O-])c1ccccc1 ZINC000602808834 400581704 /nfs/dbraw/zinc/58/17/04/400581704.db2.gz ZZAHSPHYIHEFJE-OAHLLOKOSA-N 0 1 300.362 3.125 10 30 DGEEMN C/C(=C\c1cccc(C(F)(F)F)c1)CN1CC[C@@](O)(CC#N)C1 ZINC000592522765 400663810 /nfs/dbraw/zinc/66/38/10/400663810.db2.gz RNJRBHLHRIAFBO-WQMJKPAKSA-N 0 1 324.346 3.459 10 30 DGEEMN CO[C@H](C)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1 ZINC000171013644 400781595 /nfs/dbraw/zinc/78/15/95/400781595.db2.gz LUGAZBWEDCWQNM-GFCCVEGCSA-N 0 1 316.382 3.066 10 30 DGEEMN COC(=O)C1=C(O)C=C(Nc2ccc(C)c(OC)c2)CC1(C)C ZINC000606303542 400898083 /nfs/dbraw/zinc/89/80/83/400898083.db2.gz SKCLAQJVEAMIDY-MRXNPFEDSA-N 0 1 317.385 3.088 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(CN(CC)CC)o1 ZINC000620309873 401053522 /nfs/dbraw/zinc/05/35/22/401053522.db2.gz GCRVPCSWYLJKGY-GASCZTMLSA-N 0 1 302.418 3.445 10 30 DGEEMN CCCCCCCSC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000059568499 401092081 /nfs/dbraw/zinc/09/20/81/401092081.db2.gz DMHHDQPOPFILDS-CYBMUJFWSA-N 0 1 323.549 3.142 10 30 DGEEMN CCCCCCCSC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000059568500 401092997 /nfs/dbraw/zinc/09/29/97/401092997.db2.gz DMHHDQPOPFILDS-ZDUSSCGKSA-N 0 1 323.549 3.142 10 30 DGEEMN CC(=Cc1ccc(C2(C#N)CC2)cc1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000594695419 401152738 /nfs/dbraw/zinc/15/27/38/401152738.db2.gz FYYLWZUPDRUXPP-FMIVXFBMSA-N 0 1 316.364 3.066 10 30 DGEEMN C=CC[C@@H]1CCN(Cc2nc(-c3ccc(F)c(F)c3)no2)C1 ZINC000625700575 401185659 /nfs/dbraw/zinc/18/56/59/401185659.db2.gz KSGYMYFUOXYGHH-LLVKDONJSA-N 0 1 305.328 3.413 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)N2CCSc3ccccc32)C1 ZINC000625705150 401187735 /nfs/dbraw/zinc/18/77/35/401187735.db2.gz XNRSAKNLZSZEKJ-AWEZNQCLSA-N 0 1 302.443 3.023 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)Nc2ccc(OC(F)F)cc2)C1 ZINC000625705831 401188343 /nfs/dbraw/zinc/18/83/43/401188343.db2.gz ZOILAEZGDKQVDE-LBPRGKRZSA-N 0 1 310.344 3.125 10 30 DGEEMN C=CCOc1c(Cl)cc(CN[C@@H](C)c2cn[nH]c2)cc1OC ZINC000623474866 401526454 /nfs/dbraw/zinc/52/64/54/401526454.db2.gz SZXUWYXIRZZBDE-NSHDSACASA-N 0 1 321.808 3.487 10 30 DGEEMN Cc1cc(C#N)ccc1C(=O)N1CCN(CCC(C)(C)C)CC1 ZINC000162434516 228258283 /nfs/dbraw/zinc/25/82/83/228258283.db2.gz QPYFQCCRIOHAQZ-UHFFFAOYSA-N 0 1 313.445 3.061 10 30 DGEEMN N#Cc1ccc(Cl)cc1NC(=O)CN1CCCC12CCC2 ZINC000365636665 268099957 /nfs/dbraw/zinc/09/99/57/268099957.db2.gz KDGLHPMFOIDUER-UHFFFAOYSA-N 0 1 303.793 3.169 10 30 DGEEMN O[C@]12CCCC[C@@H]1CN(CC#Cc1cccc(Cl)c1)CC2 ZINC000157185404 275060617 /nfs/dbraw/zinc/06/06/17/275060617.db2.gz YDGKDRVOZGEVNR-AEFFLSMTSA-N 0 1 303.833 3.319 10 30 DGEEMN CCN(Cc1ccccc1)[C@H](C)C(=O)Nc1ccccc1C#N ZINC000120044917 276354603 /nfs/dbraw/zinc/35/46/03/276354603.db2.gz LFVDSNNJIUWXDY-OAHLLOKOSA-N 0 1 307.397 3.407 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)N(C)Cc1ccc(OC)c(F)c1 ZINC000076735858 431560492 /nfs/dbraw/zinc/56/04/92/431560492.db2.gz CCCKFQVUVPLRJR-AWEZNQCLSA-N 0 1 322.424 3.079 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N1CCc2sccc2[C@H]1CC ZINC000076734476 431560650 /nfs/dbraw/zinc/56/06/50/431560650.db2.gz XEZJIZIFNUCOJR-OAHLLOKOSA-N 0 1 306.475 3.482 10 30 DGEEMN C=CCOc1cccc(CN2CCC[C@H]2C(=O)N(CC)CC)c1 ZINC000120178700 431725518 /nfs/dbraw/zinc/72/55/18/431725518.db2.gz JBXJBGCZTPUTLH-SFHVURJKSA-N 0 1 316.445 3.084 10 30 DGEEMN COc1ccc([C@@H](C)NCc2cc(C#N)cs2)cc1OC ZINC000093492442 431916032 /nfs/dbraw/zinc/91/60/32/431916032.db2.gz VKUVBIDRKGEPJM-LLVKDONJSA-N 0 1 302.399 3.488 10 30 DGEEMN COc1cc(CN(CC#Cc2ccccc2)C2CC2)ccc1O ZINC000192135128 432335116 /nfs/dbraw/zinc/33/51/16/432335116.db2.gz JACWJYKLRGOMNQ-UHFFFAOYSA-N 0 1 307.393 3.417 10 30 DGEEMN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(C#N)cc1C ZINC000249146244 432341353 /nfs/dbraw/zinc/34/13/53/432341353.db2.gz UDRGYVRDUXZGDJ-NJAFHUGGSA-N 0 1 312.413 3.173 10 30 DGEEMN C=CCOc1cccc(C[N@@H+]2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])c1 ZINC000263466620 432546883 /nfs/dbraw/zinc/54/68/83/432546883.db2.gz CRYGLRKELCZZTQ-JQHSSLGASA-N 0 1 315.413 3.469 10 30 DGEEMN C=CCOc1ccc(C(=O)NCc2nc3cccc(C)c3[nH]2)cc1 ZINC000155272440 432547846 /nfs/dbraw/zinc/54/78/46/432547846.db2.gz AOUWZQAFYRBQAC-UHFFFAOYSA-N 0 1 321.380 3.366 10 30 DGEEMN CN(CCC#N)c1ccc(CN2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000245536402 432839782 /nfs/dbraw/zinc/83/97/82/432839782.db2.gz HXPJIAAJNGKBGO-RTBURBONSA-N 0 1 313.445 3.180 10 30 DGEEMN COc1ccc(CSc2nc(-c3ccccn3)n[nH]2)cc1C#N ZINC000163041631 432841823 /nfs/dbraw/zinc/84/18/23/432841823.db2.gz ZKWQHYWHZDQQEB-UHFFFAOYSA-N 0 1 323.381 3.039 10 30 DGEEMN O=C(NC1CC1)[C@H](N[C@@H]1CCO[C@@H]1C1CC1)c1ccccc1 ZINC000330200503 432897714 /nfs/dbraw/zinc/89/77/14/432897714.db2.gz AITYDQLDJTZAAA-BRWVUGGUSA-N 0 1 300.402 3.004 10 30 DGEEMN C=C(C)CN(CC)[C@H](C)C(=O)Nc1ccc(-c2c[nH]cn2)cc1 ZINC000361267512 433073551 /nfs/dbraw/zinc/07/35/51/433073551.db2.gz RVDXMEKMBPABCS-CQSZACIVSA-N 0 1 312.417 3.302 10 30 DGEEMN C=CCN(CCOC)Cc1ccc(Br)c(F)c1 ZINC000361634876 433306348 /nfs/dbraw/zinc/30/63/48/433306348.db2.gz CLOMESZZYQSYMQ-UHFFFAOYSA-N 0 1 302.187 3.223 10 30 DGEEMN C#CCCCCC(=O)N1CCC[C@H]1c1n[nH]c(-c2ccccc2)n1 ZINC000374991599 433327259 /nfs/dbraw/zinc/32/72/59/433327259.db2.gz YMTTYJWPJRJTMX-INIZCTEOSA-N 0 1 322.412 3.329 10 30 DGEEMN C#CCCCCC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000374991599 433327266 /nfs/dbraw/zinc/32/72/66/433327266.db2.gz YMTTYJWPJRJTMX-INIZCTEOSA-N 0 1 322.412 3.329 10 30 DGEEMN N#Cc1ccc(CN2CC[C@]3(C2)CCCOC3)c(OC(F)F)c1 ZINC000341983063 433396361 /nfs/dbraw/zinc/39/63/61/433396361.db2.gz DWMLMOXQGOYBKA-KRWDZBQOSA-N 0 1 322.355 3.162 10 30 DGEEMN CC(=O)c1ccc(O)c(NC(=O)c2ccc(C3(C#N)CC3)cc2)c1 ZINC000436682791 434065337 /nfs/dbraw/zinc/06/53/37/434065337.db2.gz WQILDUPGFYIQIA-UHFFFAOYSA-N 0 1 320.348 3.402 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])N1CCCC1(C)C)C2 ZINC000329256146 434381444 /nfs/dbraw/zinc/38/14/44/434381444.db2.gz DNQOKJYXMGTJGZ-CYBMUJFWSA-N 0 1 318.465 3.284 10 30 DGEEMN O=C(NC[C@@H]1C[C@H]1C1CCCCC1)[C@H]1CCc2[nH]nnc2C1 ZINC000329317501 434389771 /nfs/dbraw/zinc/38/97/71/434389771.db2.gz HVTXHUUJVXFPPY-IHRRRGAJSA-N 0 1 302.422 3.083 10 30 DGEEMN O=C(NC[C@@H]1C[C@H]1C1CCCCC1)[C@H]1CCc2nn[nH]c2C1 ZINC000329317501 434389782 /nfs/dbraw/zinc/38/97/82/434389782.db2.gz HVTXHUUJVXFPPY-IHRRRGAJSA-N 0 1 302.422 3.083 10 30 DGEEMN C#CCCCN1CCCC[C@H]1c1nnc(CC(F)(F)F)o1 ZINC000287404055 434354511 /nfs/dbraw/zinc/35/45/11/434354511.db2.gz OEMCNSIBUJGFJN-NSHDSACASA-N 0 1 301.312 3.115 10 30 DGEEMN CCc1nnc(C)cc1C(=O)N[C@@H]1CCN(C)[C@@H]1c1ccccc1 ZINC000329543164 434428146 /nfs/dbraw/zinc/42/81/46/434428146.db2.gz YDPIBXPULSPSEH-QZTJIDSGSA-N 0 1 324.428 3.097 10 30 DGEEMN C=CCOc1ccc(CNCc2cc(-c3cccnc3)n[nH]2)cc1 ZINC000370581028 434615826 /nfs/dbraw/zinc/61/58/26/434615826.db2.gz ZVQDVHJLRQWYEA-UHFFFAOYSA-N 0 1 320.396 3.326 10 30 DGEEMN C=C(C)[C@@H](NC(=O)CN1CC[C@H](C)C1)c1ccc(F)c(F)c1 ZINC000580209561 333009797 /nfs/dbraw/zinc/00/97/97/333009797.db2.gz BFBLFURFSAFLHF-YVEFUNNKSA-N 0 1 308.372 3.040 10 30 DGEEMN O[C@]12CCCC[C@H]1CN(CC#Cc1cccc(Cl)c1)CC2 ZINC000245980123 341320917 /nfs/dbraw/zinc/32/09/17/341320917.db2.gz YDGKDRVOZGEVNR-WMZOPIPTSA-N 0 1 303.833 3.319 10 30 DGEEMN C=C(C)CN(Cc1ccc(CO)o1)C[C@H](O)C1CCCCC1 ZINC000352816590 526559728 /nfs/dbraw/zinc/55/97/28/526559728.db2.gz PLTPCEADMQPCKW-SFHVURJKSA-N 0 1 307.434 3.091 10 30 DGEEMN C=CCNC(=O)[C@H](C)N1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000127737903 526633101 /nfs/dbraw/zinc/63/31/01/526633101.db2.gz RTVQBKQHTQTRDY-KBPBESRZSA-N 0 1 321.490 3.137 10 30 DGEEMN C=CCOc1ccc(CN2C[C@@]3(CCOC3)OC(C)(C)C2)cc1 ZINC000355644867 526874255 /nfs/dbraw/zinc/87/42/55/526874255.db2.gz BJRXYZYNDSRFOQ-LJQANCHMSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccc(CN[C@H](CO)c2ccsc2)cc1OC ZINC000349658249 526890565 /nfs/dbraw/zinc/89/05/65/526890565.db2.gz YSCCLTGOTCNEQA-OAHLLOKOSA-N 0 1 319.426 3.145 10 30 DGEEMN C=CCOc1ccccc1CN1CCCN(CC(F)F)CC1 ZINC000349199089 526930956 /nfs/dbraw/zinc/93/09/56/526930956.db2.gz YCBDKJDVSKTDRS-UHFFFAOYSA-N 0 1 310.388 3.024 10 30 DGEEMN C=CCCC(=O)N1CCC[C@H](c2nnc(-c3ccccc3)[nH]2)C1 ZINC000181343491 527069031 /nfs/dbraw/zinc/06/90/31/527069031.db2.gz BZQSPXUOTZRSPN-HNNXBMFYSA-N 0 1 310.401 3.144 10 30 DGEEMN C=CCCC(=O)N[C@@H]1CCN(C2CC2)[C@H]1c1cccc(OC)c1 ZINC000183251369 527076978 /nfs/dbraw/zinc/07/69/78/527076978.db2.gz ZEMCSMQXJQJIBL-MJGOQNOKSA-N 0 1 314.429 3.055 10 30 DGEEMN C=CC[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000412848862 527110949 /nfs/dbraw/zinc/11/09/49/527110949.db2.gz ZIWPYHGCRHTHDK-JKSUJKDBSA-N 0 1 309.413 3.133 10 30 DGEEMN C=CCc1cccc(C(C)C)c1NC(=O)N1CCN[C@H](C)C1 ZINC000415581875 527258769 /nfs/dbraw/zinc/25/87/69/527258769.db2.gz NYWNIBPZWDQIDI-CQSZACIVSA-N 0 1 301.434 3.364 10 30 DGEEMN C=CCC[C@H](CC)NCc1ncn(Cc2cccc(F)c2)n1 ZINC000437098156 527466799 /nfs/dbraw/zinc/46/67/99/527466799.db2.gz PRPMVYWKEOONAI-INIZCTEOSA-N 0 1 302.397 3.300 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@@H](C)c1ccc(C)c(F)c1 ZINC000126688609 545924406 /nfs/dbraw/zinc/92/44/06/545924406.db2.gz DSYLMEVQYAXYNL-LSDHHAIUSA-N 0 1 304.409 3.374 10 30 DGEEMN C=CCN(Cc1cccs1)C[C@@H](O)COc1ccc(C)cc1 ZINC000248019217 546313610 /nfs/dbraw/zinc/31/36/10/546313610.db2.gz LSDVPVBDXIJRQV-MRXNPFEDSA-N 0 1 317.454 3.484 10 30 DGEEMN C[C@H](NC(=O)[C@H]1CCc2[nH]nnc2C1)c1ccc(Cl)s1 ZINC000328796753 546481585 /nfs/dbraw/zinc/48/15/85/546481585.db2.gz VCZDZLALQZUTKF-YUMQZZPRSA-N 0 1 310.810 3.342 10 30 DGEEMN C[C@H](NC(=O)[C@H]1CCc2nn[nH]c2C1)c1ccc(Cl)s1 ZINC000328796753 546481589 /nfs/dbraw/zinc/48/15/89/546481589.db2.gz VCZDZLALQZUTKF-YUMQZZPRSA-N 0 1 310.810 3.342 10 30 DGEEMN C#CCN1CCC[C@@H]1COC(=O)c1ccc(CSCC)cc1 ZINC000729812158 575263643 /nfs/dbraw/zinc/26/36/43/575263643.db2.gz NLVRTNCGFFKQLT-QGZVFWFLSA-N 0 1 317.454 3.194 10 30 DGEEMN C=CCSc1nc2ccccc2n1CN(C)C[C@@H]1CCCO1 ZINC000738061014 576076818 /nfs/dbraw/zinc/07/68/18/576076818.db2.gz JLCYHXSEDVYPLB-AWEZNQCLSA-N 0 1 317.458 3.383 10 30 DGEEMN Cc1ccc([N-]N=C2C(=O)Nc3c2ccc(Cl)c3Cl)[nH+]c1 ZINC000727259554 576116145 /nfs/dbraw/zinc/11/61/45/576116145.db2.gz JDEXXJXTGYEULQ-UHFFFAOYSA-N 0 1 321.167 3.465 10 30 DGEEMN CCOc1c(OC)cc(CN=Nc2ccc(C)cn2)cc1OC ZINC000727260124 576116663 /nfs/dbraw/zinc/11/66/63/576116663.db2.gz RDHRMQFFKXVCJP-UHFFFAOYSA-N 0 1 315.373 3.252 10 30 DGEEMN Cc1ccc(NN=Cc2ccc(OC[C@H]3CCCO3)cc2)nc1 ZINC000727260578 576116888 /nfs/dbraw/zinc/11/68/88/576116888.db2.gz ZKVLMBCSCFMGBB-QGZVFWFLSA-N 0 1 311.385 3.394 10 30 DGEEMN O=C(/C=C\c1ccc(-n2cncn2)cc1)c1ccc(O)c(F)c1 ZINC000728438631 576181643 /nfs/dbraw/zinc/18/16/43/576181643.db2.gz JEWBCLFPVCRCKE-CLTKARDFSA-N 0 1 309.300 3.008 10 30 DGEEMN CC(C)(C)SCCCC(=O)C(C#N)C(=O)NC1CCCC1 ZINC000155178942 620781115 /nfs/dbraw/zinc/78/11/15/620781115.db2.gz DURNDDSCHYBTGG-ZDUSSCGKSA-N 0 1 310.463 3.066 10 30 DGEEMN CC(=O)[C@H](C)CCCCC(=O)C(C#N)C(=O)Nc1ccccc1 ZINC000122820668 622412962 /nfs/dbraw/zinc/41/29/62/622412962.db2.gz TXKSUZKOPQYDGU-CZUORRHYSA-N 0 1 314.385 3.119 10 30 DGEEMN C[N@H+](Cc1cccc(C#N)c1)C[C@H](O)c1ccccc1Cl ZINC000046054164 659070291 /nfs/dbraw/zinc/07/02/91/659070291.db2.gz FSYNBYREBDSZGS-KRWDZBQOSA-N 0 1 300.789 3.377 10 30 DGEEMN C#CCSCCNc1nccc2cc(OC)c(OC)cc21 ZINC000231956844 659407406 /nfs/dbraw/zinc/40/74/06/659407406.db2.gz PWBAGUUOZQWNOJ-UHFFFAOYSA-N 0 1 302.399 3.030 10 30 DGEEMN Cn1c2ccccc2nc1C(C#N)C(=O)CSC(C)(C)C ZINC000122148588 659456741 /nfs/dbraw/zinc/45/67/41/659456741.db2.gz XKZLZWFUWFWWHO-LLVKDONJSA-N 0 1 301.415 3.281 10 30 DGEEMN COc1ccc(O)cc1C(=O)/C=C/c1cc(F)c(O)c(F)c1 ZINC000182291722 660040782 /nfs/dbraw/zinc/04/07/82/660040782.db2.gz JEBCVNDLRARRRC-DUXPYHPUSA-N 0 1 306.264 3.281 10 30 DGEEMN N#CCc1ccc(CNCc2ccc(Br)o2)cc1 ZINC000399014677 1176227375 /nfs/dbraw/zinc/22/73/75/1176227375.db2.gz COSAZPQMHOMMEJ-UHFFFAOYSA-N 0 1 305.175 3.398 10 30 DGEEMN C=CCNCc1cc(Cl)ccc1I ZINC000405625109 1199599348 /nfs/dbraw/zinc/59/93/48/1199599348.db2.gz XBOYNOBRUIISJX-UHFFFAOYSA-N 0 1 307.562 3.220 10 30 DGEEMN C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(C#N)ccc1O ZINC000588447081 1082294993 /nfs/dbraw/zinc/29/49/93/1082294993.db2.gz HEQIYHGTXNYQBN-FLIBITNWSA-N 0 1 323.308 3.214 10 30 DGEEMN COc1cccc([C@@H](C)N2CCN(c3ccccc3C#N)CC2)c1 ZINC000103462615 432009815 /nfs/dbraw/zinc/00/98/15/432009815.db2.gz YTJKUVDCKLIHFA-MRXNPFEDSA-N 0 1 321.424 3.450 10 30 DGEEMN C=CCC[C@@H](NCc1cnc(-c2ccccc2)[nH]1)C(=O)OCC ZINC000449659887 240348774 /nfs/dbraw/zinc/34/87/74/240348774.db2.gz WMQQDEBVDITDDG-MRXNPFEDSA-N 0 1 313.401 3.064 10 30 DGEEMN C[C@@H](C#N)Oc1ccc(CN2CCC[C@@H]2c2cnn(C)c2)cc1 ZINC000131863864 432041273 /nfs/dbraw/zinc/04/12/73/432041273.db2.gz YYHHSDAXIXILPA-KBXCAEBGSA-N 0 1 310.401 3.048 10 30 DGEEMN CCN(Cc1cnc2ccc(C#N)cn12)Cc1ccc(OC)cc1 ZINC000179327656 432054250 /nfs/dbraw/zinc/05/42/50/432054250.db2.gz XGKVUENZSJRERY-UHFFFAOYSA-N 0 1 320.396 3.237 10 30 DGEEMN O=[N+]([O-])c1ccc(C=NNc2cc(Cl)cc(Cl)n2)o1 ZINC000006334390 181330962 /nfs/dbraw/zinc/33/09/62/181330962.db2.gz LZLGKPCSVYBJKE-WLRTZDKTSA-N 0 1 301.089 3.336 10 30 DGEEMN N#CCCOCCN1CC[C@H](c2cccc(Br)c2)C1 ZINC000451563714 241175747 /nfs/dbraw/zinc/17/57/47/241175747.db2.gz FFPLCVNGFRYNMB-AWEZNQCLSA-N 0 1 323.234 3.169 10 30 DGEEMN Cc1nc([C@@H]2CCCCN2C(=O)Nc2cc(C)cc(C#N)c2)n[nH]1 ZINC000455954408 242316618 /nfs/dbraw/zinc/31/66/18/242316618.db2.gz LZCLLHMOUBUNEO-HNNXBMFYSA-N 0 1 324.388 3.052 10 30 DGEEMN Cc1nc([C@H]2CCCCN2C(=O)Nc2cc(C)cc(C#N)c2)n[nH]1 ZINC000455954409 242316821 /nfs/dbraw/zinc/31/68/21/242316821.db2.gz LZCLLHMOUBUNEO-OAHLLOKOSA-N 0 1 324.388 3.052 10 30 DGEEMN CCC[N@H+](Cc1cc(C#N)ccc1OC)C[C@H]1CCCCO1 ZINC000120869625 284180499 /nfs/dbraw/zinc/18/04/99/284180499.db2.gz AEUFXWZFFVHUPI-QGZVFWFLSA-N 0 1 302.418 3.348 10 30 DGEEMN Cc1ccc(-c2n[nH]c(NC(=O)c3ccc(C#N)cc3C)n2)cc1 ZINC000122336875 284217590 /nfs/dbraw/zinc/21/75/90/284217590.db2.gz XACBXPDVQGAMRW-UHFFFAOYSA-N 0 1 317.352 3.213 10 30 DGEEMN C[C@@H](NCc1cccnc1-n1cccn1)c1ccc(C#N)s1 ZINC000181474632 432130635 /nfs/dbraw/zinc/13/06/35/432130635.db2.gz XASPGSMEBYFLNI-GFCCVEGCSA-N 0 1 309.398 3.051 10 30 DGEEMN COc1cc(C#N)ccc1CN1CCC[C@H](c2nccs2)C1 ZINC000120766379 195233501 /nfs/dbraw/zinc/23/35/01/195233501.db2.gz ONHSBZVMRLNXAC-HNNXBMFYSA-N 0 1 313.426 3.403 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2cccc(OC)c2)CC1 ZINC000091506475 400125708 /nfs/dbraw/zinc/12/57/08/400125708.db2.gz SKTSBFGNXVKKJT-INIZCTEOSA-N 0 1 316.445 3.198 10 30 DGEEMN C=CC[C@@H]1CCCC[C@H]1NC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000617043095 400291445 /nfs/dbraw/zinc/29/14/45/400291445.db2.gz ZJBITRNCMVYLLW-CZUORRHYSA-N 0 1 310.401 3.336 10 30 DGEEMN C=CCCC1(CNC(=O)CN(C)[C@@H]2CCSC2)CCCC1 ZINC000617417333 400385669 /nfs/dbraw/zinc/38/56/69/400385669.db2.gz VAQAEHOGYGSDAV-OAHLLOKOSA-N 0 1 310.507 3.067 10 30 DGEEMN C=CCOc1ccccc1CNCc1ccc(C(=O)OC)cc1 ZINC000579528368 400339989 /nfs/dbraw/zinc/33/99/89/400339989.db2.gz MAEPYVRMCLIKAO-UHFFFAOYSA-N 0 1 311.381 3.328 10 30 DGEEMN COc1ccc(/C(Cc2ccccc2[N+](=O)[O-])=N\O)cc1OC ZINC000146922440 400650160 /nfs/dbraw/zinc/65/01/60/400650160.db2.gz HBQDINJAHDHNPE-LGMDPLHJSA-N 0 1 316.313 3.033 10 30 DGEEMN C=CCOc1ccc(CNCc2cc(C(=O)OC)oc2C)cc1 ZINC000594607697 401130615 /nfs/dbraw/zinc/13/06/15/401130615.db2.gz YFEUCHDUZRFQAV-UHFFFAOYSA-N 0 1 315.369 3.229 10 30 DGEEMN C=C1CC(C)(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)C1 ZINC000630456729 401271766 /nfs/dbraw/zinc/27/17/66/401271766.db2.gz RQXOODUZAPFPGU-HNNXBMFYSA-N 0 1 302.418 3.279 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000623619137 401556987 /nfs/dbraw/zinc/55/69/87/401556987.db2.gz UEWQQOBFSQWERB-UHFFFAOYSA-N 0 1 321.440 3.289 10 30 DGEEMN Cc1cccc2c1OCC[C@@H]2NCc1cnc2ccc(C#N)cn12 ZINC000188952984 165142623 /nfs/dbraw/zinc/14/26/23/165142623.db2.gz SZQLICZPNBHBNE-KRWDZBQOSA-N 0 1 318.380 3.128 10 30 DGEEMN CC(C)(C#N)CCCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000246862777 432174255 /nfs/dbraw/zinc/17/42/55/432174255.db2.gz WCCNFMKLFYMQBZ-CJNGLKHVSA-N 0 1 308.372 3.402 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@H](C)c1ccc(F)c(F)c1 ZINC000073716816 431377303 /nfs/dbraw/zinc/37/73/03/431377303.db2.gz OKETVKVKPWZPJE-OLZOCXBDSA-N 0 1 310.388 3.429 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000076736609 431562019 /nfs/dbraw/zinc/56/20/19/431562019.db2.gz WKAPNWOGIAZZIX-GFCCVEGCSA-N 0 1 317.458 3.333 10 30 DGEEMN C=CCCCN(C)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000076736609 431562023 /nfs/dbraw/zinc/56/20/23/431562023.db2.gz WKAPNWOGIAZZIX-GFCCVEGCSA-N 0 1 317.458 3.333 10 30 DGEEMN C=CCOc1cccc(CN2CCC[C@@H]2C(=O)N(CC)CC)c1 ZINC000120178862 431725302 /nfs/dbraw/zinc/72/53/02/431725302.db2.gz JBXJBGCZTPUTLH-GOSISDBHSA-N 0 1 316.445 3.084 10 30 DGEEMN C#CCOc1ccc(C[N@@H+]2CCC[C@@H]2c2c(C)nn(C)c2C)cc1 ZINC000122786220 431844094 /nfs/dbraw/zinc/84/40/94/431844094.db2.gz CSEMBJLATBYBPC-LJQANCHMSA-N 0 1 323.440 3.386 10 30 DGEEMN CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](C)c1ccc(Cl)s1 ZINC000193113218 432449910 /nfs/dbraw/zinc/44/99/10/432449910.db2.gz CTBPHKPHTSBESP-QMTHXVAHSA-N 0 1 313.854 3.107 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](c1ccco1)N(CC)CC ZINC000265609713 432714669 /nfs/dbraw/zinc/71/46/69/432714669.db2.gz ZPXWFINGLWFTJH-HNNXBMFYSA-N 0 1 307.438 3.270 10 30 DGEEMN CN(C)Cc1cc(CNc2snc(Cl)c2C#N)ccc1F ZINC000265221348 432678025 /nfs/dbraw/zinc/67/80/25/432678025.db2.gz OSFWVZQHKPCBDM-UHFFFAOYSA-N 0 1 324.812 3.481 10 30 DGEEMN C[C@@H](C#N)Oc1ccc(CN2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000245735973 432859859 /nfs/dbraw/zinc/85/98/59/432859859.db2.gz KSXOVUMSJICXDJ-KSSFIOAISA-N 0 1 310.401 3.428 10 30 DGEEMN C=CC[C@@H]1N(C(=O)[C@H]2CCCc3[nH]ncc32)CCCC1(C)C ZINC000278387577 432892076 /nfs/dbraw/zinc/89/20/76/432892076.db2.gz JPSDZHNAMSVRJQ-BBRMVZONSA-N 0 1 301.434 3.423 10 30 DGEEMN Cc1cccc2nc(CNc3ccc([N+](=O)[O-])cc3C#N)[nH]c21 ZINC000301901644 433789388 /nfs/dbraw/zinc/78/93/88/433789388.db2.gz VTLSRUNVXIEYLH-UHFFFAOYSA-N 0 1 307.313 3.263 10 30 DGEEMN Cc1cn2c(n1)[C@H](CNC([O-])=[NH+][C@H]1CCc3ccccc31)CCC2 ZINC000328659427 434296983 /nfs/dbraw/zinc/29/69/83/434296983.db2.gz SSZWDQPLKRNEDU-RDJZCZTQSA-N 0 1 324.428 3.260 10 30 DGEEMN C[C@@H]1CCC[C@@H]1NC([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000328770594 434311110 /nfs/dbraw/zinc/31/11/10/434311110.db2.gz GTJTUQLEXZGKOZ-MCIONIFRSA-N 0 1 318.465 3.188 10 30 DGEEMN C[C@H](NCc1ccc(-n2cncn2)cc1)c1ccc(C#N)cc1F ZINC000358561269 434394321 /nfs/dbraw/zinc/39/43/21/434394321.db2.gz GERSXSBXKFNPNS-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN CC(C)c1nc([C@@H](C)N[C@@H](C)c2ccc(C#N)cc2F)n[nH]1 ZINC000358559905 434395042 /nfs/dbraw/zinc/39/50/42/434395042.db2.gz DWBNAIRLLLDXQL-WDEREUQCSA-N 0 1 301.369 3.351 10 30 DGEEMN C=C(C)COc1cc(C[N@H+]2C[C@@H]3C[C@H]2CS3)ccc1OC ZINC000459752562 434698993 /nfs/dbraw/zinc/69/89/93/434698993.db2.gz LCXQRCVZQPILPK-GJZGRUSLSA-N 0 1 305.443 3.340 10 30 DGEEMN C=C(C)COc1cc(CN2C[C@@H]3C[C@H]2CS3)ccc1OC ZINC000459752562 434699001 /nfs/dbraw/zinc/69/90/01/434699001.db2.gz LCXQRCVZQPILPK-GJZGRUSLSA-N 0 1 305.443 3.340 10 30 DGEEMN C=CCCO[C@H](C)C(=O)Nc1cccc2c1CN(C1CC1)C2 ZINC000371566937 434732169 /nfs/dbraw/zinc/73/21/69/434732169.db2.gz XZNQOCNXFMRGGN-CYBMUJFWSA-N 0 1 300.402 3.084 10 30 DGEEMN C=CCN(Cc1ccc(Cl)s1)C(=O)CN1CC[C@H](C)C1 ZINC000554597313 434938908 /nfs/dbraw/zinc/93/89/08/434938908.db2.gz NDNBWMCPIIKCRQ-LBPRGKRZSA-N 0 1 312.866 3.258 10 30 DGEEMN C=CCOc1ccc(C[N@@H+]2CC[C@H](C)[C@@H](C(=O)[O-])C2)cc1Cl ZINC000574518422 434985283 /nfs/dbraw/zinc/98/52/83/434985283.db2.gz GXRURDJONIEQIG-JSGCOSHPSA-N 0 1 323.820 3.447 10 30 DGEEMN C=CCOc1ccc(C[N@@H+]2CC[C@@H](C)[C@H](C(=O)[O-])C2)cc1Cl ZINC000574518424 434985543 /nfs/dbraw/zinc/98/55/43/434985543.db2.gz GXRURDJONIEQIG-TZMCWYRMSA-N 0 1 323.820 3.447 10 30 DGEEMN C=CCCCCCNC(=O)N[C@H](C)c1n[nH]c([C@H](C)CC)n1 ZINC000515355458 435478664 /nfs/dbraw/zinc/47/86/64/435478664.db2.gz VNUWBKYLDWEYJI-CHWSQXEVSA-N 0 1 307.442 3.425 10 30 DGEEMN CN(CC(=O)Nc1cc(Cl)ccc1C#N)C[C@H]1CC=CCC1 ZINC000544110202 314174107 /nfs/dbraw/zinc/17/41/07/314174107.db2.gz BTXJNTCJAWKNCQ-ZDUSSCGKSA-N 0 1 317.820 3.438 10 30 DGEEMN CCN(CC)C(=O)CCC1CCN(Cc2ccc(C#N)o2)CC1 ZINC000180772513 323238341 /nfs/dbraw/zinc/23/83/41/323238341.db2.gz MYKGUTFRRSWPMB-UHFFFAOYSA-N 0 1 317.433 3.012 10 30 DGEEMN CC[C@H](NCCOc1ccc(C#N)cc1OC)c1nccs1 ZINC000185066280 323380817 /nfs/dbraw/zinc/38/08/17/323380817.db2.gz QIGKCEKNGUIFMA-ZDUSSCGKSA-N 0 1 317.414 3.143 10 30 DGEEMN CCc1cnccc1C(=O)C(C#N)c1cnc2ccccc2n1 ZINC000190913240 337291258 /nfs/dbraw/zinc/29/12/58/337291258.db2.gz YPGLOZGWTZAAEB-CQSZACIVSA-N 0 1 302.337 3.077 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000132167748 341117678 /nfs/dbraw/zinc/11/76/78/341117678.db2.gz CWVUNZIHVQKXKA-ZDUSSCGKSA-N 0 1 301.415 3.106 10 30 DGEEMN C=CC[C@H](CO)NCc1csc(-c2ccc(Cl)cc2)n1 ZINC000545960197 341148466 /nfs/dbraw/zinc/14/84/66/341148466.db2.gz GNXWOUNCGMFDLG-CYBMUJFWSA-N 0 1 308.834 3.490 10 30 DGEEMN C[C@H](NCc1ccc(Cl)cn1)c1ccc(OCC#N)cc1 ZINC000182111610 533918940 /nfs/dbraw/zinc/91/89/40/533918940.db2.gz YCLOTHKCQZUCLO-LBPRGKRZSA-N 0 1 301.777 3.488 10 30 DGEEMN C=CCn1c(C)cc(C(=O)CN2CCC[C@@H](COC)CC2)c1C ZINC000452097787 534433524 /nfs/dbraw/zinc/43/35/24/534433524.db2.gz ZUXYUHYGICUKOD-QGZVFWFLSA-N 0 1 318.461 3.222 10 30 DGEEMN C=CCN1CC[C@@H](N[C@@H](C)c2ccc(Cl)c(Cl)c2)C1=O ZINC000337179037 526484799 /nfs/dbraw/zinc/48/47/99/526484799.db2.gz KYCKHHUPINTGGT-IINYFYTJSA-N 0 1 313.228 3.431 10 30 DGEEMN N#Cc1ccc(OCCNCc2ccc(Br)o2)cc1 ZINC000178902787 526675692 /nfs/dbraw/zinc/67/56/92/526675692.db2.gz BVPVYQZFQVUBGL-UHFFFAOYSA-N 0 1 321.174 3.082 10 30 DGEEMN C=CCOCCCc1nc(-c2ccc(F)c(CN(C)C)c2)no1 ZINC000357044231 526766040 /nfs/dbraw/zinc/76/60/40/526766040.db2.gz GLUOBTAUXZAGMJ-UHFFFAOYSA-N 0 1 319.380 3.073 10 30 DGEEMN C=CCOc1ccc(CN2CCO[C@@H]3CC[C@@H](OC)C[C@@H]32)cc1 ZINC000355152120 526869618 /nfs/dbraw/zinc/86/96/18/526869618.db2.gz SLUMQJVXUJQHFN-CEXWTWQISA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCOc1ccccc1CN(C)CCC(=O)OC(C)(C)C ZINC000354118134 526929264 /nfs/dbraw/zinc/92/92/64/526929264.db2.gz BZYYZFYQIJANMH-UHFFFAOYSA-N 0 1 305.418 3.415 10 30 DGEEMN C=CCOc1cccnc1C(=O)Nc1nc2ccc(C)cc2[nH]1 ZINC000344538757 526969997 /nfs/dbraw/zinc/96/99/97/526969997.db2.gz XRUPFAFDZUTYBZ-UHFFFAOYSA-N 0 1 308.341 3.083 10 30 DGEEMN C=CC[C@H](CO)NCc1ccc(Cl)cc1Br ZINC000184274879 527209694 /nfs/dbraw/zinc/20/96/94/527209694.db2.gz XIBOAZGPOJRTAW-LLVKDONJSA-N 0 1 304.615 3.129 10 30 DGEEMN C=CCCc1ccccc1NS(=O)(=O)c1cncc(F)c1 ZINC000443419611 527512912 /nfs/dbraw/zinc/51/29/12/527512912.db2.gz RFBRAJRZMARKSP-UHFFFAOYSA-N 0 1 306.362 3.140 10 30 DGEEMN N#Cc1c(=O)[nH]c(SCc2cccc(F)c2F)nc1C1CC1 ZINC000147186044 545987393 /nfs/dbraw/zinc/98/73/93/545987393.db2.gz PHHZYKZFEBRXAL-UHFFFAOYSA-N 0 1 319.336 3.089 10 30 DGEEMN C#CCCOc1ccc(CNc2cnn(-c3ccncc3)c2)cc1 ZINC000733327444 574616253 /nfs/dbraw/zinc/61/62/53/574616253.db2.gz XVYQSJSRLCQEGS-UHFFFAOYSA-N 0 1 318.380 3.282 10 30 DGEEMN C=C[C@@](C)(CCOC)C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000187602044 655553623 /nfs/dbraw/zinc/55/36/23/655553623.db2.gz HRNYCDDIPPUNMZ-HKUYNNGSSA-N 0 1 317.429 3.033 10 30 DGEEMN C#Cc1cccc(N(C)C(=O)c2cn[nH]c2-c2ccc(F)cc2)c1 ZINC000080004024 662127026 /nfs/dbraw/zinc/12/70/26/662127026.db2.gz GQCKAXNDWJRECA-UHFFFAOYSA-N 0 1 319.339 3.474 10 30 DGEEMN C=CCOc1ccccc1CNCc1cc2ccccc2[nH]c1=O ZINC000076869594 1196526811 /nfs/dbraw/zinc/52/68/11/1196526811.db2.gz CJTRHYIEQIQRKE-UHFFFAOYSA-N 0 1 320.392 3.383 10 30 DGEEMN COc1ccc([C@@H](C)NCc2cc(C#N)cs2)c(OC)c1 ZINC000093492348 1198698492 /nfs/dbraw/zinc/69/84/92/1198698492.db2.gz FKRGLEAHYSRGTM-LLVKDONJSA-N 0 1 302.399 3.488 10 30 DGEEMN C=CCc1cc(CNCc2ccccc2OC)cc(OC)c1O ZINC000076274915 1099836689 /nfs/dbraw/zinc/83/66/89/1099836689.db2.gz YSOPKEHLJQXWOM-UHFFFAOYSA-N 0 1 313.397 3.428 10 30 DGEEMN C=CCC[C@H](CN1CCSCC1)Oc1cc(CC)nc(C)n1 ZINC000072475998 191178022 /nfs/dbraw/zinc/17/80/22/191178022.db2.gz IYMSDOFXBAGMQM-MRXNPFEDSA-N 0 1 321.490 3.110 10 30 DGEEMN Cn1cc([C@@H]2CCCN2Cc2cccc(OCCCC#N)c2)cn1 ZINC000131862147 432041386 /nfs/dbraw/zinc/04/13/86/432041386.db2.gz NVTXNMGUEZSVJK-IBGZPJMESA-N 0 1 324.428 3.440 10 30 DGEEMN N#Cc1ccc(CN2CCC(C(=O)Nc3ccccc3)CC2)o1 ZINC000179744669 199075485 /nfs/dbraw/zinc/07/54/85/199075485.db2.gz PDJXMUWDLRDIPD-UHFFFAOYSA-N 0 1 309.369 3.002 10 30 DGEEMN CC1=C2C(=O)C[C@@H](c3ccccc3O)CC2=N[C@@H]2CCCC[C@@H]2N1 ZINC000017066465 182073995 /nfs/dbraw/zinc/07/39/95/182073995.db2.gz YKZNHYZHWXQTTH-CWRNSKLLSA-N 0 1 324.424 3.468 10 30 DGEEMN C[C@H](NCc1cccnc1-n1ccnc1)c1ccc(C#N)s1 ZINC000181476226 432130498 /nfs/dbraw/zinc/13/04/98/432130498.db2.gz RGVPOCIRCMVOSM-LBPRGKRZSA-N 0 1 309.398 3.051 10 30 DGEEMN N#Cc1ccc(NC(=O)c2cnc3cc(Cl)ccc3c2O)cc1 ZINC000041056041 183160302 /nfs/dbraw/zinc/16/03/02/183160302.db2.gz OAOQBBPYUNJLLX-UHFFFAOYSA-N 0 1 323.739 3.305 10 30 DGEEMN CC(C)(C)OC(=O)NCCN1CCC[C@H]1c1cccc(C#N)c1 ZINC000616610164 400185252 /nfs/dbraw/zinc/18/52/52/400185252.db2.gz OOJYRBZMNDTKIP-INIZCTEOSA-N 0 1 315.417 3.220 10 30 DGEEMN C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000617043094 400291174 /nfs/dbraw/zinc/29/11/74/400291174.db2.gz ZJBITRNCMVYLLW-CJNGLKHVSA-N 0 1 310.401 3.336 10 30 DGEEMN C=CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(CN(C)C)nc1 ZINC000617042510 400291528 /nfs/dbraw/zinc/29/15/28/400291528.db2.gz SFWCCXUTAYOMCP-YOEHRIQHSA-N 0 1 301.434 3.008 10 30 DGEEMN C/C(=C/c1cccc(C(F)(F)F)c1)CN1CC[C@@](O)(CC#N)C1 ZINC000592522763 400663910 /nfs/dbraw/zinc/66/39/10/400663910.db2.gz RNJRBHLHRIAFBO-OVHOFWQVSA-N 0 1 324.346 3.459 10 30 DGEEMN N#Cc1ccc2c(c1)CC[C@@H]2NCc1ccc(-c2cc[nH]n2)o1 ZINC000618967224 400730686 /nfs/dbraw/zinc/73/06/86/400730686.db2.gz VCRSGGDZNGWADP-INIZCTEOSA-N 0 1 304.353 3.318 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1c[nH]c2ccc(C)cc2c1=O ZINC000620310116 401054144 /nfs/dbraw/zinc/05/41/44/401054144.db2.gz WCFZYEWBFQVKEM-OKILXGFUSA-N 0 1 308.381 3.160 10 30 DGEEMN C=CCN(CCc1ccccc1)Cc1cccc(C(=O)OCC)n1 ZINC000600115209 401183192 /nfs/dbraw/zinc/18/31/92/401183192.db2.gz OQDYUNKHLVFFPI-UHFFFAOYSA-N 0 1 324.424 3.489 10 30 DGEEMN C=CC[C@H]1CCN(CCCS(=O)(=O)c2cccc(C)c2)C1 ZINC000625702989 401187586 /nfs/dbraw/zinc/18/75/86/401187586.db2.gz PIJWBIPPCKJEPJ-INIZCTEOSA-N 0 1 307.459 3.057 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)C1 ZINC000623630255 401558803 /nfs/dbraw/zinc/55/88/03/401558803.db2.gz ABLZFPIGMUMTBM-WMLDXEAASA-N 0 1 319.424 3.036 10 30 DGEEMN Cc1csc(C2CCN(Cc3cc(C#N)n(C)c3)CC2)n1 ZINC000191299891 165242337 /nfs/dbraw/zinc/24/23/37/165242337.db2.gz JQTGXOMZBAZMNF-UHFFFAOYSA-N 0 1 300.431 3.041 10 30 DGEEMN C[C@H](NCCC(=O)NC1CCCCC1)c1ccc(C#N)cc1F ZINC000358554274 267181819 /nfs/dbraw/zinc/18/18/19/267181819.db2.gz JOZCZAUTFBWWOC-ZDUSSCGKSA-N 0 1 317.408 3.187 10 30 DGEEMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1 ZINC000001257951 431215497 /nfs/dbraw/zinc/21/54/97/431215497.db2.gz OTXIMGRGLLRPFF-BOPFTXTBSA-N 0 1 310.382 3.498 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)Nc1cc(C(=O)OC)ccc1C ZINC000076734384 431562033 /nfs/dbraw/zinc/56/20/33/431562033.db2.gz PEJNRLVPFZJLMH-CQSZACIVSA-N 0 1 318.417 3.007 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N1CCc2sccc2[C@@H]1CC ZINC000076734481 431562330 /nfs/dbraw/zinc/56/23/30/431562330.db2.gz XEZJIZIFNUCOJR-HNNXBMFYSA-N 0 1 306.475 3.482 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@@H](C)c1ccc(OC)c(F)c1 ZINC000078691253 431695701 /nfs/dbraw/zinc/69/57/01/431695701.db2.gz NJEBLHOUIDMLJR-UONOGXRCSA-N 0 1 320.408 3.074 10 30 DGEEMN C=CCCCN(C)Cc1csc(-c2ccc(C(N)=O)cc2)n1 ZINC000121034862 431740981 /nfs/dbraw/zinc/74/09/81/431740981.db2.gz ZVUVAPVBYBRBKM-UHFFFAOYSA-N 0 1 315.442 3.307 10 30 DGEEMN Cc1nn(C)c(C)c1[C@H]1CCC[N@H+]1Cc1ccc(C#N)s1 ZINC000122799346 431844780 /nfs/dbraw/zinc/84/47/80/431844780.db2.gz HMFJVHNGNIYKRQ-OAHLLOKOSA-N 0 1 300.431 3.307 10 30 DGEEMN Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccc(C#N)s1 ZINC000122799346 431844781 /nfs/dbraw/zinc/84/47/81/431844781.db2.gz HMFJVHNGNIYKRQ-OAHLLOKOSA-N 0 1 300.431 3.307 10 30 DGEEMN COc1ccc([C@H](C)NCc2cc(C#N)cs2)cc1OC ZINC000093492441 431915308 /nfs/dbraw/zinc/91/53/08/431915308.db2.gz VKUVBIDRKGEPJM-NSHDSACASA-N 0 1 302.399 3.488 10 30 DGEEMN COc1ccc(OC)c([C@H](C)NCc2cc(C#N)cs2)c1 ZINC000093492162 431915909 /nfs/dbraw/zinc/91/59/09/431915909.db2.gz OFNBAEYILYGXCL-NSHDSACASA-N 0 1 302.399 3.488 10 30 DGEEMN N#Cc1ccc2ncc(CN(Cc3ccccc3)C3CC3)n2c1 ZINC000125422800 431924578 /nfs/dbraw/zinc/92/45/78/431924578.db2.gz FQTNWKCROMBHOR-UHFFFAOYSA-N 0 1 302.381 3.371 10 30 DGEEMN COc1cccc(F)c1[C@H](C)NCCOc1ccc(C#N)cc1 ZINC000090107035 431890365 /nfs/dbraw/zinc/89/03/65/431890365.db2.gz YEPZUTFKIGVNRF-ZDUSSCGKSA-N 0 1 314.360 3.436 10 30 DGEEMN CCN(Cc1cnc2ccc(C#N)cn12)[C@H](C)c1cccc(O)c1 ZINC000091975000 431906700 /nfs/dbraw/zinc/90/67/00/431906700.db2.gz YWSJFQHSKSCSBH-CQSZACIVSA-N 0 1 320.396 3.495 10 30 DGEEMN N#Cc1ccc([C@@H](O)CN2CC=C(c3cccs3)CC2)cc1 ZINC000127525280 431973818 /nfs/dbraw/zinc/97/38/18/431973818.db2.gz RCMDWZADMOCIBH-KRWDZBQOSA-N 0 1 310.422 3.442 10 30 DGEEMN Cc1cccc2nc(CCC(=O)N[C@@]3(C#N)CCC[C@@H](C)C3)[nH]c21 ZINC000176609609 281262650 /nfs/dbraw/zinc/26/26/50/281262650.db2.gz ZSXNUPJSUTYDAE-YJYMSZOUSA-N 0 1 324.428 3.393 10 30 DGEEMN Oc1ccccc1-c1n[nH]c(SCC#Cc2ccccc2)n1 ZINC000194589480 432562153 /nfs/dbraw/zinc/56/21/53/432562153.db2.gz WMEMAJKRPGHIHA-UHFFFAOYSA-N 0 1 307.378 3.321 10 30 DGEEMN COc1ccc(C#N)cc1CN(C)CCc1ncc(C)s1 ZINC000157866154 432630135 /nfs/dbraw/zinc/63/01/35/432630135.db2.gz FZDROHYRQFRQFN-UHFFFAOYSA-N 0 1 301.415 3.006 10 30 DGEEMN N#Cc1ccc(CN2CC[C@H](CNc3ccccn3)C2)c(F)c1 ZINC000160905039 432749442 /nfs/dbraw/zinc/74/94/42/432749442.db2.gz AAWMLJZKADUARA-OAHLLOKOSA-N 0 1 310.376 3.026 10 30 DGEEMN COc1ccc(CSc2nc(-c3cccnc3)n[nH]2)cc1C#N ZINC000162950098 432839342 /nfs/dbraw/zinc/83/93/42/432839342.db2.gz CQYWFBMXWGTEMA-UHFFFAOYSA-N 0 1 323.381 3.039 10 30 DGEEMN C=CCCCNC(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@@H]1C ZINC000448031749 433355263 /nfs/dbraw/zinc/35/52/63/433355263.db2.gz RVJATJHLMSUIHN-SJORKVTESA-N 0 1 315.461 3.257 10 30 DGEEMN C=CCC[C@H](NCc1ncn(Cc2cccc(F)c2)n1)C1CC1 ZINC000437094480 434214822 /nfs/dbraw/zinc/21/48/22/434214822.db2.gz KMHQZKCQAPQWCG-KRWDZBQOSA-N 0 1 314.408 3.300 10 30 DGEEMN Cc1nc([C@@H]2CCCCN2CC(=O)N[C@@H]2CCCC[C@H]2C)n[nH]1 ZINC000328689807 434301371 /nfs/dbraw/zinc/30/13/71/434301371.db2.gz QODDQZUZMIIJOJ-YUELXQCFSA-N 0 1 319.453 3.175 10 30 DGEEMN C=CCOc1cccc(C[N@@H+]2C[C@H](CC)O[C@@]3(CCOC3)C2)c1 ZINC000366246372 434370941 /nfs/dbraw/zinc/37/09/41/434370941.db2.gz DTZWFHIFLXGJSU-HKUYNNGSSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1cccc(CN2C[C@H](CC)O[C@@]3(CCOC3)C2)c1 ZINC000366246372 434370949 /nfs/dbraw/zinc/37/09/49/434370949.db2.gz DTZWFHIFLXGJSU-HKUYNNGSSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1cccc(C[N@@H+]2C[C@H](CC)O[C@]3(CCOC3)C2)c1 ZINC000366246378 434371821 /nfs/dbraw/zinc/37/18/21/434371821.db2.gz DTZWFHIFLXGJSU-PKOBYXMFSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1cccc(CN2C[C@H](CC)O[C@]3(CCOC3)C2)c1 ZINC000366246378 434371832 /nfs/dbraw/zinc/37/18/32/434371832.db2.gz DTZWFHIFLXGJSU-PKOBYXMFSA-N 0 1 317.429 3.021 10 30 DGEEMN Cc1ccc2nc(CNc3nc4ccccn4c3C#N)[nH]c2c1 ZINC000360127588 434525253 /nfs/dbraw/zinc/52/52/53/434525253.db2.gz KNXIMUBITOELSD-UHFFFAOYSA-N 0 1 302.341 3.003 10 30 DGEEMN COc1cc(CNCc2nc3ccc(C)cc3[nH]2)ccc1C#N ZINC000440819663 434746331 /nfs/dbraw/zinc/74/63/31/434746331.db2.gz CXINGYZGBHBOCV-UHFFFAOYSA-N 0 1 306.369 3.041 10 30 DGEEMN C=CCOc1ccc(CNCc2c3c(nn2C)CCCC3)cc1 ZINC000361056693 434782016 /nfs/dbraw/zinc/78/20/16/434782016.db2.gz ZVNUSLYUBVEFKM-UHFFFAOYSA-N 0 1 311.429 3.154 10 30 DGEEMN N#CC[C@@H](CC(=O)Nc1nc(C2CCC2)n[nH]1)c1ccccc1 ZINC000530292382 435044980 /nfs/dbraw/zinc/04/49/80/435044980.db2.gz MSUQPOMPZZVWHI-AWEZNQCLSA-N 0 1 309.373 3.098 10 30 DGEEMN N#CC[C@@H](CC(=O)Nc1n[nH]c(C2CCC2)n1)c1ccccc1 ZINC000530292382 435044985 /nfs/dbraw/zinc/04/49/85/435044985.db2.gz MSUQPOMPZZVWHI-AWEZNQCLSA-N 0 1 309.373 3.098 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000538149408 435485719 /nfs/dbraw/zinc/48/57/19/435485719.db2.gz YGDZUFIJVUMFCE-QGZVFWFLSA-N 0 1 300.446 3.498 10 30 DGEEMN C[C@H](NC(=O)C(C#N)c1nc(-c2ccccc2)cs1)C1CC1 ZINC000358069138 533704231 /nfs/dbraw/zinc/70/42/31/533704231.db2.gz DOYGUEJPMYXRGZ-SMDDNHRTSA-N 0 1 311.410 3.332 10 30 DGEEMN C[C@H](NC(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000358096868 533704680 /nfs/dbraw/zinc/70/46/80/533704680.db2.gz MLMSFUSHVNMECE-GZMMTYOYSA-N 0 1 319.817 3.472 10 30 DGEEMN C=C(C)CN(CCOc1ccc(F)cc1)Cc1ccc(CO)o1 ZINC000512420152 340361292 /nfs/dbraw/zinc/36/12/92/340361292.db2.gz HRAMKMHQXXTDJB-UHFFFAOYSA-N 0 1 319.376 3.368 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CC[C@@H](c2ccc(C)cc2)C1 ZINC000542323638 341005207 /nfs/dbraw/zinc/00/52/07/341005207.db2.gz WDVZMYQQSNZPLV-IEBWSBKVSA-N 0 1 312.457 3.373 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000132167565 341117638 /nfs/dbraw/zinc/11/76/38/341117638.db2.gz CWVUNZIHVQKXKA-CYBMUJFWSA-N 0 1 301.415 3.106 10 30 DGEEMN COc1cc(C=NNc2cccc(Cl)c2)cc([N+](=O)[O-])c1O ZINC000034856322 521993124 /nfs/dbraw/zinc/99/31/24/521993124.db2.gz YDPAAMREILQQOX-LZYBPNLTSA-N 0 1 321.720 3.408 10 30 DGEEMN CCn1cc(C2CCN(Cc3cc(C#N)ccc3OC)CC2)cn1 ZINC000157977231 523357123 /nfs/dbraw/zinc/35/71/23/523357123.db2.gz BNDROKIWCNNAGO-UHFFFAOYSA-N 0 1 324.428 3.163 10 30 DGEEMN C=CCN1CC[C@H](N[C@@H](C)c2ccc(Cl)c(Cl)c2)C1=O ZINC000337179035 526512346 /nfs/dbraw/zinc/51/23/46/526512346.db2.gz KYCKHHUPINTGGT-HZMBPMFUSA-N 0 1 313.228 3.431 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](CC)O[C@@]3(CCOC3)C2)cc1 ZINC000355656663 526873865 /nfs/dbraw/zinc/87/38/65/526873865.db2.gz KIGOOULVSKLTOF-HKUYNNGSSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1cccc(CN2CCO[C@@H]3CC[C@@H](OC)C[C@H]32)c1 ZINC000180813712 526899478 /nfs/dbraw/zinc/89/94/78/526899478.db2.gz YWPVOUANRPSJRJ-BHIYHBOVSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCC(CC=C)C(=O)N[C@@H](c1n[nH]c(C)n1)c1ccccc1 ZINC000130299839 527030896 /nfs/dbraw/zinc/03/08/96/527030896.db2.gz JUTDZMHFRVQTTO-MRXNPFEDSA-N 0 1 310.401 3.087 10 30 DGEEMN C=CCCC(=O)N[C@H]1CCN(C2CC2)[C@H]1c1cccc(OC)c1 ZINC000183251405 527077958 /nfs/dbraw/zinc/07/79/58/527077958.db2.gz ZEMCSMQXJQJIBL-HKUYNNGSSA-N 0 1 314.429 3.055 10 30 DGEEMN C=CC[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000412848861 527220404 /nfs/dbraw/zinc/22/04/04/527220404.db2.gz ZIWPYHGCRHTHDK-HZPDHXFCSA-N 0 1 309.413 3.133 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2c(F)cccc2F)CC1 ZINC000340940526 527249664 /nfs/dbraw/zinc/24/96/64/527249664.db2.gz ONDAFSIECJTOQS-CQSZACIVSA-N 0 1 322.399 3.467 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000340740918 527273356 /nfs/dbraw/zinc/27/33/56/527273356.db2.gz IPKKDBSESRRJST-HNNXBMFYSA-N 0 1 304.409 3.328 10 30 DGEEMN C=CCN1C(=O)N=NC1SC[C@@H]1CCc2ccccc2C1 ZINC000354515292 527331323 /nfs/dbraw/zinc/33/13/23/527331323.db2.gz XTUPIOZSMIBWSB-GFCCVEGCSA-N 0 1 301.415 3.067 10 30 DGEEMN C=C[C@@H]1CCCCN1Cc1cccc(N(CC)CCOC)n1 ZINC000352355059 527456430 /nfs/dbraw/zinc/45/64/30/527456430.db2.gz ATSKQWGZHIMWEQ-QGZVFWFLSA-N 0 1 303.450 3.095 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CCC[C@H]1Cc1cccc(F)c1 ZINC000052034882 545691498 /nfs/dbraw/zinc/69/14/98/545691498.db2.gz XGGHOCZOLDDLDR-SFHVURJKSA-N 0 1 316.420 3.033 10 30 DGEEMN CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O ZINC000004102225 560196696 /nfs/dbraw/zinc/19/66/96/560196696.db2.gz BBVFHYCHEWCGBH-ZQIUZPCESA-N 0 1 317.429 3.238 10 30 in-vitro DGEEMN CC[C@H](O)[C@H]1CCCCN1Cc1cc(Cl)ccc1OCC#N ZINC000735310956 574697214 /nfs/dbraw/zinc/69/72/14/574697214.db2.gz JILXUBWGQXKMHH-CVEARBPZSA-N 0 1 322.836 3.368 10 30 DGEEMN C=CCCC[N@@H+](C)Cc1cc(=O)oc2cc([O-])c(CC)cc12 ZINC000736622935 574761712 /nfs/dbraw/zinc/76/17/12/574761712.db2.gz FDBHGHVIUZMKTG-UHFFFAOYSA-N 0 1 301.386 3.459 10 30 DGEEMN C=CCCC[N@H+](C)Cc1cc(=O)oc2cc([O-])c(CC)cc12 ZINC000736622935 574761714 /nfs/dbraw/zinc/76/17/14/574761714.db2.gz FDBHGHVIUZMKTG-UHFFFAOYSA-N 0 1 301.386 3.459 10 30 DGEEMN c1nc(-c2ccccc2)[nH]c1CN=Nc1cnc2ccccc2n1 ZINC000741463139 574958632 /nfs/dbraw/zinc/95/86/32/574958632.db2.gz ACALRZPTSNPYJW-UHFFFAOYSA-N 0 1 314.352 3.466 10 30 DGEEMN C#Cc1cccc(N(CC)C(=O)c2cc(=O)c3ccccc3[nH]2)c1 ZINC000728536840 576187660 /nfs/dbraw/zinc/18/76/60/576187660.db2.gz GRMXCAWLGLZOEN-UHFFFAOYSA-N 0 1 316.360 3.176 10 30 DGEEMN O=C(C=Cc1c[nH]c(-c2ccccc2)n1)c1ccc(O)cc1O ZINC000255902813 655963761 /nfs/dbraw/zinc/96/37/61/655963761.db2.gz GQNUMFPKEOKCKQ-TWGQIWQCSA-N 0 1 306.321 3.384 10 30 DGEEMN O=C(N[C@H]1COc2ccccc21)N[C@@H]1CCc2ccccc2C1 ZINC000328713917 656077016 /nfs/dbraw/zinc/07/70/16/656077016.db2.gz CEDLWBYODZPZIW-WBVHZDCISA-N 0 1 308.381 3.181 10 30 DGEEMN [O-]C(N[C@H]1COc2ccccc21)=[NH+][C@@H]1CCc2ccccc2C1 ZINC000328713917 656077018 /nfs/dbraw/zinc/07/70/18/656077018.db2.gz CEDLWBYODZPZIW-WBVHZDCISA-N 0 1 308.381 3.181 10 30 DGEEMN Cc1ccc(CCCC(=O)C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000125202640 656268632 /nfs/dbraw/zinc/26/86/32/656268632.db2.gz QGZBIJCXIHYLCL-MRXNPFEDSA-N 0 1 321.380 3.060 10 30 DGEEMN C=C(CSc1nc2ccc(OCC)cc2[nH]1)C(=O)OCC ZINC000070380855 660053703 /nfs/dbraw/zinc/05/37/03/660053703.db2.gz HSGYNOWJQDKWRA-UHFFFAOYSA-N 0 1 306.387 3.173 10 30 DGEEMN N#CCc1ccc(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)cc1 ZINC000692435635 976475010 /nfs/dbraw/zinc/47/50/10/976475010.db2.gz CUBPYTJGKOEEJY-UHFFFAOYSA-N 0 1 308.381 3.230 10 30 DGEEMN N#Cc1cccc(C[NH2+]Cc2c([O-])cccc2Br)c1 ZINC000706804796 1082139827 /nfs/dbraw/zinc/13/98/27/1082139827.db2.gz QWACROFYDRTJCH-UHFFFAOYSA-N 0 1 317.186 3.316 10 30 DGEEMN CC(C)(CN1CCN(c2ncccc2C#N)CC1)c1ccccc1 ZINC000179640774 432065728 /nfs/dbraw/zinc/06/57/28/432065728.db2.gz PVLKEXSICKYZJP-UHFFFAOYSA-N 0 1 320.440 3.053 10 30 DGEEMN N#CCCOCCN1CC[C@@H](c2cccc(Br)c2)C1 ZINC000451563718 241175445 /nfs/dbraw/zinc/17/54/45/241175445.db2.gz FFPLCVNGFRYNMB-CQSZACIVSA-N 0 1 323.234 3.169 10 30 DGEEMN C=CCC[C@@H](O)CN1CCN([C@H](C)c2ccccc2Cl)CC1 ZINC000472743996 244312728 /nfs/dbraw/zinc/31/27/28/244312728.db2.gz CMCGOCPNXIQKPT-HZPDHXFCSA-N 0 1 322.880 3.346 10 30 DGEEMN C[C@@H](NCc1cn(C)nc1C(F)(F)F)c1ccc(C#N)cc1 ZINC000159812623 197366635 /nfs/dbraw/zinc/36/66/35/197366635.db2.gz SRAIJAHZSVOMMI-SNVBAGLBSA-N 0 1 308.307 3.161 10 30 DGEEMN C=C(Br)C[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000042326423 183254013 /nfs/dbraw/zinc/25/40/13/183254013.db2.gz SNVWATTYPOEIBI-UHFFFAOYSA-N 0 1 324.218 3.013 10 30 DGEEMN N/C(CCN(Cc1ccc(Cl)c(Cl)c1)C1CC1)=N/O ZINC000042546096 183282600 /nfs/dbraw/zinc/28/26/00/183282600.db2.gz SYTYNRNBRTUYNW-UHFFFAOYSA-N 0 1 302.205 3.094 10 30 DGEEMN Cc1oc(NC(=O)[C@@H](C)N2CCCC[C@@H](C)C2)c(C#N)c1C ZINC000248566025 285006207 /nfs/dbraw/zinc/00/62/07/285006207.db2.gz OWIVNJCWOYZEJH-DGCLKSJQSA-N 0 1 303.406 3.217 10 30 DGEEMN CN(CC(=O)Nc1sccc1C#N)C(C)(C)c1ccccc1 ZINC000585754711 400138389 /nfs/dbraw/zinc/13/83/89/400138389.db2.gz WLHUWRZDXJPUAE-UHFFFAOYSA-N 0 1 313.426 3.425 10 30 DGEEMN C=CCOc1cccnc1-c1nc(-c2ccn3cncc3c2)no1 ZINC000351089782 400231035 /nfs/dbraw/zinc/23/10/35/400231035.db2.gz OLOPKOYTWBTQQU-UHFFFAOYSA-N 0 1 319.324 3.011 10 30 DGEEMN C[C@H](NCc1ccc(C#N)cc1F)c1cccc(-n2ccnn2)c1 ZINC000588229446 400202662 /nfs/dbraw/zinc/20/26/62/400202662.db2.gz JQRYWSICHRQYEX-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN C=CCN(CC(F)(F)F)C(=O)c1cc(-c2ccccc2)[nH]n1 ZINC000069137474 400313324 /nfs/dbraw/zinc/31/33/24/400313324.db2.gz FLUBIHWKZMHOTJ-UHFFFAOYSA-N 0 1 309.291 3.267 10 30 DGEEMN C=CCOc1ccc(C(=O)Nc2cnn(-c3ccncc3)c2)cc1 ZINC000589079497 400257951 /nfs/dbraw/zinc/25/79/51/400257951.db2.gz RSXOCIGLZYMQHB-UHFFFAOYSA-N 0 1 320.352 3.084 10 30 DGEEMN CCOc1cc(CNCc2ccc(C#N)cc2F)ccc1O ZINC000610946897 400327035 /nfs/dbraw/zinc/32/70/35/400327035.db2.gz XJXSCRGQPZQYFN-UHFFFAOYSA-N 0 1 300.333 3.091 10 30 DGEEMN COc1ccc(OC)c(CN[C@@H]2CCc3cc(C#N)ccc32)c1 ZINC000618742624 400680170 /nfs/dbraw/zinc/68/01/70/400680170.db2.gz NEAWTUGGISUJPJ-GOSISDBHSA-N 0 1 308.381 3.353 10 30 DGEEMN C=C(C)[C@@H](CO)N[C@H](C)c1cc(F)c(Br)cc1F ZINC000625749914 401201169 /nfs/dbraw/zinc/20/11/69/401201169.db2.gz BMDRDXWVLUZWOL-AMIZOPFISA-N 0 1 320.177 3.315 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)Nc2nc3ccccc3s2)C1 ZINC000625701839 401186049 /nfs/dbraw/zinc/18/60/49/401186049.db2.gz BYXKHZRPDCRBIN-LBPRGKRZSA-N 0 1 301.415 3.133 10 30 DGEEMN C=CC[C@H]1CCN(Cc2cc(OC)ncc2Br)C1 ZINC000625705648 401188225 /nfs/dbraw/zinc/18/82/25/401188225.db2.gz SAFOBNLFDWLCEA-NSHDSACASA-N 0 1 311.223 3.251 10 30 DGEEMN C=CC[C@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc2c1=O ZINC000622134759 401350451 /nfs/dbraw/zinc/35/04/51/401350451.db2.gz NILHNKMRPOQNFS-BBRMVZONSA-N 0 1 310.397 3.393 10 30 DGEEMN C=CC[C@H]1CC[N@H+](Cc2oc(-c3ccccc3)nc2C(=O)[O-])C1 ZINC000629366483 401680459 /nfs/dbraw/zinc/68/04/59/401680459.db2.gz OEDLMLNVYMLVQM-ZDUSSCGKSA-N 0 1 312.369 3.438 10 30 DGEEMN Cc1nn(C)c(C)c1[C@H]1CCCN1CC#Cc1ccc(F)cc1 ZINC000159999045 228244567 /nfs/dbraw/zinc/24/45/67/228244567.db2.gz JJOCYDIQUZHOEL-GOSISDBHSA-N 0 1 311.404 3.365 10 30 DGEEMN Cc1nccn1-c1ccc([C@@H](C)NC[C@H](C#N)CCC#N)cc1 ZINC000183681780 228375329 /nfs/dbraw/zinc/37/53/29/228375329.db2.gz VGVFARIKPORTEI-ZBFHGGJFSA-N 0 1 307.401 3.275 10 30 DGEEMN C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC#Cc1ccccc1 ZINC000191919156 274275910 /nfs/dbraw/zinc/27/59/10/274275910.db2.gz MJPIJHLMWQDJQG-KRWDZBQOSA-N 0 1 316.408 3.312 10 30 DGEEMN N#Cc1cc(CN2CC[C@H](CNc3ccccn3)C2)ccc1F ZINC000119533237 431704869 /nfs/dbraw/zinc/70/48/69/431704869.db2.gz LPVHSMUFVTVKGQ-OAHLLOKOSA-N 0 1 310.376 3.026 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1nc2c(cccc2OC)s1 ZINC000121090007 431744085 /nfs/dbraw/zinc/74/40/85/431744085.db2.gz RZVUHQXKGDFNQJ-UHFFFAOYSA-N 0 1 319.430 3.141 10 30 DGEEMN C[C@H](NCc1cc(C#N)cs1)c1ccc2c(c1)OCCO2 ZINC000093492130 431915299 /nfs/dbraw/zinc/91/52/99/431915299.db2.gz QWDUUHYZKNYXIG-NSHDSACASA-N 0 1 300.383 3.242 10 30 DGEEMN Cc1cc(S(=O)(=O)Nc2cc(C#N)ccc2C)c(C)s1 ZINC000049487733 431940717 /nfs/dbraw/zinc/94/07/17/431940717.db2.gz QSEQPRIXUYVRJL-UHFFFAOYSA-N 0 1 306.412 3.346 10 30 DGEEMN CC1(C)CCCN1CC(=O)N(CCC#N)c1cccc(Cl)c1 ZINC000102950617 432000806 /nfs/dbraw/zinc/00/08/06/432000806.db2.gz QZLKVBUYHVZICC-UHFFFAOYSA-N 0 1 319.836 3.461 10 30 DGEEMN C(#Cc1ccccc1)CN(C[C@H]1CCCO1)[C@@H]1CCSC1 ZINC000192134549 432335509 /nfs/dbraw/zinc/33/55/09/432335509.db2.gz YDOTZKIUXLOLKY-QZTJIDSGSA-N 0 1 301.455 3.025 10 30 DGEEMN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(C#N)cc1C ZINC000249146247 432340908 /nfs/dbraw/zinc/34/09/08/432340908.db2.gz UDRGYVRDUXZGDJ-NXHRZFHOSA-N 0 1 312.413 3.173 10 30 DGEEMN O=C(Nc1ccccc1)C1CCN(CC#Cc2ccccc2)CC1 ZINC000191893399 432311250 /nfs/dbraw/zinc/31/12/50/432311250.db2.gz CTMJSAVSEJLGRL-UHFFFAOYSA-N 0 1 318.420 3.389 10 30 DGEEMN C=C(Cl)COc1ccc([C@@H](C)NCc2ccnn2C)cc1 ZINC000152215055 432315397 /nfs/dbraw/zinc/31/53/97/432315397.db2.gz QMAFNVBOBHXKEZ-CYBMUJFWSA-N 0 1 305.809 3.402 10 30 DGEEMN CC[C@@H]1CN(Cc2ccc(C#N)o2)CCN1Cc1ccccc1 ZINC000184761232 432430291 /nfs/dbraw/zinc/43/02/91/432430291.db2.gz KXVYUNKVRZPVQU-QGZVFWFLSA-N 0 1 309.413 3.248 10 30 DGEEMN CC(C)[C@@](C)(C#N)NC(=O)CN[C@@H](C)c1ccc(Cl)s1 ZINC000193113181 432450367 /nfs/dbraw/zinc/45/03/67/432450367.db2.gz CTBPHKPHTSBESP-IINYFYTJSA-N 0 1 313.854 3.107 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)Nc1ccccc1N1CCN(CC)CC1 ZINC000185009976 432456082 /nfs/dbraw/zinc/45/60/82/432456082.db2.gz YGJYIMWPEDJWKZ-INIZCTEOSA-N 0 1 315.461 3.369 10 30 DGEEMN N#Cc1cc(Cl)ccc1CN1CCCC[C@H]1c1nnc[nH]1 ZINC000187390356 432661396 /nfs/dbraw/zinc/66/13/96/432661396.db2.gz CODNDTAPKHZDLY-AWEZNQCLSA-N 0 1 301.781 3.057 10 30 DGEEMN CC[C@H](NC([O-])=[NH+]C[C@@H]1CCc2nccn2C1)c1cccs1 ZINC000329953621 432884063 /nfs/dbraw/zinc/88/40/63/432884063.db2.gz NGWFFJLWPAHYKL-STQMWFEESA-N 0 1 318.446 3.162 10 30 DGEEMN CN(CCC#N)c1ccc(CN2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000245536398 432840198 /nfs/dbraw/zinc/84/01/98/432840198.db2.gz HXPJIAAJNGKBGO-MOPGFXCFSA-N 0 1 313.445 3.180 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N[C@@H]1CC=CCC1)C2 ZINC000329625603 434447185 /nfs/dbraw/zinc/44/71/85/434447185.db2.gz VGKDFQLYQZRAOB-KGLIPLIRSA-N 0 1 316.449 3.108 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NC[C@@H]1CC1(C)C)C2 ZINC000329471066 434418276 /nfs/dbraw/zinc/41/82/76/434418276.db2.gz ZGGMPLARVRRFBD-STQMWFEESA-N 0 1 318.465 3.045 10 30 DGEEMN C[C@H](NC(=O)[C@H]1CCOc2ccc(Cl)cc21)c1nnc[nH]1 ZINC000329493920 434421952 /nfs/dbraw/zinc/42/19/52/434421952.db2.gz FDCPEPMKIKREQR-WPRPVWTQSA-N 0 1 306.753 3.042 10 30 DGEEMN C=CCC[C@H](NC(=O)N1C[C@H]2CCC[C@@H](C1)N2)c1ccccc1 ZINC000417920149 434547695 /nfs/dbraw/zinc/54/76/95/434547695.db2.gz ZUPKSJOSJUNRCE-KSZLIROESA-N 0 1 313.445 3.230 10 30 DGEEMN Cc1ccc(-c2cc(C(=O)N3CCC(C)(C#N)CC3)n[nH]2)c(C)c1 ZINC000408373593 434569631 /nfs/dbraw/zinc/56/96/31/434569631.db2.gz LSHHYWWYZCJOCV-UHFFFAOYSA-N 0 1 322.412 3.459 10 30 DGEEMN C=CCOCC(=O)N1CCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000440749381 434740390 /nfs/dbraw/zinc/74/03/90/434740390.db2.gz BGNIYGIDMGLBIZ-AWEZNQCLSA-N 0 1 319.792 3.082 10 30 DGEEMN C=C1CCN(C[C@H](O)COc2c(Cl)cccc2Cl)CC1 ZINC000517468768 435596080 /nfs/dbraw/zinc/59/60/80/435596080.db2.gz XPKUCIWHRBZIAD-LBPRGKRZSA-N 0 1 316.228 3.385 10 30 DGEEMN COc1cccc(F)c1[C@@H](C)NCCOc1cccc(C#N)c1 ZINC000179937935 323217636 /nfs/dbraw/zinc/21/76/36/323217636.db2.gz SMQCEAZUKREHPK-CYBMUJFWSA-N 0 1 314.360 3.436 10 30 DGEEMN COc1cc(C#N)ccc1CN[C@@H](C)c1ccc2c(c1)OCO2 ZINC000182286954 323291137 /nfs/dbraw/zinc/29/11/37/323291137.db2.gz MWPRXQNSUHDGGX-LBPRGKRZSA-N 0 1 310.353 3.146 10 30 DGEEMN C=CC1CCN([C@H](C)C(=O)Nc2ccc(-c3c[nH]cn3)cc2)CC1 ZINC000560406626 332337640 /nfs/dbraw/zinc/33/76/40/332337640.db2.gz GXGLQUUOXNMNKH-CQSZACIVSA-N 0 1 324.428 3.302 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)Nc1ccccc1N1CCN(CC)CC1 ZINC000185009997 340497286 /nfs/dbraw/zinc/49/72/86/340497286.db2.gz YGJYIMWPEDJWKZ-MRXNPFEDSA-N 0 1 315.461 3.369 10 30 DGEEMN C=CCN(Cc1ccccc1F)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000133420233 526363832 /nfs/dbraw/zinc/36/38/32/526363832.db2.gz FTUSRTUQOSTSJQ-CQSZACIVSA-N 0 1 313.376 3.184 10 30 DGEEMN C=CCN(Cc1ccccc1F)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000133420439 526364312 /nfs/dbraw/zinc/36/43/12/526364312.db2.gz FTUSRTUQOSTSJQ-AWEZNQCLSA-N 0 1 313.376 3.184 10 30 DGEEMN C=C(C)CN(Cc1ccc(CO)o1)C[C@@H](O)CC1CCCC1 ZINC000352814775 526559122 /nfs/dbraw/zinc/55/91/22/526559122.db2.gz JOFJMCTYNDQZKW-INIZCTEOSA-N 0 1 307.434 3.091 10 30 DGEEMN N#Cc1ccc(CN(Cc2ccccc2O)C[C@H]2CCCO2)o1 ZINC000160180948 526609066 /nfs/dbraw/zinc/60/90/66/526609066.db2.gz VRSZXBLFVZLVJA-MRXNPFEDSA-N 0 1 312.369 3.038 10 30 DGEEMN C=CCC[C@H](C(=O)N[C@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000358163119 527463990 /nfs/dbraw/zinc/46/39/90/527463990.db2.gz IBEARHRKWHJZIW-HOTGVXAUSA-N 0 1 309.413 3.133 10 30 DGEEMN Cc1c(C(=O)[C@H](C#N)c2nc(-c3ccncc3)cs2)ccn1C ZINC000194905820 546251215 /nfs/dbraw/zinc/25/12/15/546251215.db2.gz BHJKWABDRTZJND-AWEZNQCLSA-N 0 1 322.393 3.342 10 30 DGEEMN Cc1c(C(=O)C(C#N)c2nc(-c3ccncc3)cs2)ccn1C ZINC000194905820 546251217 /nfs/dbraw/zinc/25/12/17/546251217.db2.gz BHJKWABDRTZJND-AWEZNQCLSA-N 0 1 322.393 3.342 10 30 DGEEMN CN(Cc1cc(Cl)ccc1OCC#N)C[C@H]1CCCCO1 ZINC000735308322 574696571 /nfs/dbraw/zinc/69/65/71/574696571.db2.gz HEPJDFVTZOBBFO-OAHLLOKOSA-N 0 1 308.809 3.243 10 30 DGEEMN CC[C@H](O)[C@@H]1CCCCN1Cc1cc(Cl)ccc1OCC#N ZINC000735310964 574697017 /nfs/dbraw/zinc/69/70/17/574697017.db2.gz JILXUBWGQXKMHH-HOTGVXAUSA-N 0 1 322.836 3.368 10 30 DGEEMN COC[C@H]1CCCN(Cc2cc(Cl)ccc2OCC#N)C1 ZINC000735311820 574697183 /nfs/dbraw/zinc/69/71/83/574697183.db2.gz WGJZBUDQNYQZGD-ZDUSSCGKSA-N 0 1 308.809 3.101 10 30 DGEEMN C#CCN1CCC[C@@H]1COC(=O)C1(c2cccc(C)c2)CCC1 ZINC000729808426 575263354 /nfs/dbraw/zinc/26/33/54/575263354.db2.gz BNOYFVYOYMGZCN-GOSISDBHSA-N 0 1 311.425 3.058 10 30 DGEEMN CC(C)(C)SCCCC(=O)C(C#N)C(=O)NC1CCCC1 ZINC000155178837 618992810 /nfs/dbraw/zinc/99/28/10/618992810.db2.gz DURNDDSCHYBTGG-CYBMUJFWSA-N 0 1 310.463 3.066 10 30 DGEEMN C#Cc1cccc(NC(=O)NCc2nc3cccc(C)c3[nH]2)c1 ZINC000153453290 620566436 /nfs/dbraw/zinc/56/64/36/620566436.db2.gz QUMDXKYXRDYWKB-UHFFFAOYSA-N 0 1 304.353 3.174 10 30 DGEEMN N#CC(C(=O)C1(c2ccccc2)CCOCC1)c1ccccn1 ZINC000049458407 655523958 /nfs/dbraw/zinc/52/39/58/655523958.db2.gz TYDMSBJURXUYCO-MRXNPFEDSA-N 0 1 306.365 3.006 10 30 DGEEMN N#Cc1ccc(O)c(NC(=O)[C@@H]2CCCO[C@H]2c2ccccc2)c1 ZINC000179729480 655912801 /nfs/dbraw/zinc/91/28/01/655912801.db2.gz DJMUIDKBWZFOEE-QAPCUYQASA-N 0 1 322.364 3.370 10 30 DGEEMN COc1cnccc1[C@H](C)N[C@H](C)c1ccc(OCC#N)cc1 ZINC000188776994 659295968 /nfs/dbraw/zinc/29/59/68/659295968.db2.gz VDWBZGFHSZLLFZ-KGLIPLIRSA-N 0 1 311.385 3.404 10 30 DGEEMN COc1ccc(O[C@@H](C)C(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000041516841 661835161 /nfs/dbraw/zinc/83/51/61/661835161.db2.gz WFABQKLCRYOPSF-FZMZJTMJSA-N 0 1 316.382 3.104 10 30 DGEEMN N#CC(C(=O)Cc1ccc2c(c1)CCC2)c1nc2ccccc2[nH]1 ZINC000048789666 661895978 /nfs/dbraw/zinc/89/59/78/661895978.db2.gz BOCYVWJGALEVBS-INIZCTEOSA-N 0 1 315.376 3.471 10 30 DGEEMN CN(CC#Cc1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000191895487 662083285 /nfs/dbraw/zinc/08/32/85/662083285.db2.gz FYBGWSLQCZRRSO-UHFFFAOYSA-N 0 1 320.436 3.007 10 30 DGEEMN C#CCN(Cc1cc(OC)c(OC)cc1OC)C1CCCC1 ZINC000093819779 662360154 /nfs/dbraw/zinc/36/01/54/662360154.db2.gz PITJEZSVWRDARD-UHFFFAOYSA-N 0 1 303.402 3.090 10 30 DGEEMN C=CCOc1ccc(CN[C@H](CO)c2ccccc2)cc1OC ZINC000116345882 1199796838 /nfs/dbraw/zinc/79/68/38/1199796838.db2.gz GTGDQMRKHSUZRZ-QGZVFWFLSA-N 0 1 313.397 3.083 10 30 DGEEMN COc1ccc(/C(C)=C/C(=O)Nc2cc(C#N)ccc2O)cc1 ZINC000175419200 1203919700 /nfs/dbraw/zinc/91/97/00/1203919700.db2.gz GZFGYBOMTSIGRJ-FMIVXFBMSA-N 0 1 308.337 3.314 10 30 DGEEMN CN(Cc1ccc(Cl)s1)C[C@@H](O)c1cccc(C#N)c1 ZINC000402219737 1093992245 /nfs/dbraw/zinc/99/22/45/1093992245.db2.gz QURUPCZVVYRRJP-CQSZACIVSA-N 0 1 306.818 3.439 10 30 DGEEMN CCC[C@H](C(=O)Nc1ccc(OC(C)C)c(C#N)c1)N(C)C ZINC000092928811 185349627 /nfs/dbraw/zinc/34/96/27/185349627.db2.gz FQBSCSJSLBKQBH-OAHLLOKOSA-N 0 1 303.406 3.014 10 30 DGEEMN CCc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1C#N ZINC000005238894 181220317 /nfs/dbraw/zinc/22/03/17/181220317.db2.gz RITLMNKEIGBMKS-UHFFFAOYSA-N 0 1 305.790 3.150 10 30 DGEEMN N#Cc1ccc2ncc(CN3CCCc4ccccc4C3)n2c1 ZINC000093085105 193202432 /nfs/dbraw/zinc/20/24/32/193202432.db2.gz PHMNQPBLPFMZLY-UHFFFAOYSA-N 0 1 302.381 3.154 10 30 DGEEMN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@@H](C)[C@H]1c1cccc(F)c1 ZINC000472320544 244298468 /nfs/dbraw/zinc/29/84/68/244298468.db2.gz ORUFMNBOOIKCMV-BEFAXECRSA-N 0 1 316.420 3.409 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CC[C@@H](C)[C@H]1c1cccc(F)c1 ZINC000472320544 244298472 /nfs/dbraw/zinc/29/84/72/244298472.db2.gz ORUFMNBOOIKCMV-BEFAXECRSA-N 0 1 316.420 3.409 10 30 DGEEMN Cc1ccc([C@@H](C)NCC(=O)Nc2ccc(C#N)cc2)cc1F ZINC000181358862 432125867 /nfs/dbraw/zinc/12/58/67/432125867.db2.gz ABMFGAYXVXJXGD-CYBMUJFWSA-N 0 1 311.360 3.295 10 30 DGEEMN C/C(=N\O)c1cccc(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000020009241 182177221 /nfs/dbraw/zinc/17/72/21/182177221.db2.gz YEFNGEJNFSAHOG-GIJQJNRQSA-N 0 1 304.733 3.496 10 30 DGEEMN C/C(=N\O)c1cccc(NC(=O)c2ccc(O)c(Cl)c2)c1 ZINC000020013709 182177807 /nfs/dbraw/zinc/17/78/07/182177807.db2.gz KJIKMKHRLLIWCK-GIJQJNRQSA-N 0 1 304.733 3.496 10 30 DGEEMN Clc1cccc(C#CCN2CCC(Cn3cccn3)CC2)c1 ZINC000159980420 197378061 /nfs/dbraw/zinc/37/80/61/197378061.db2.gz SVFBXRCRYIMSSJ-UHFFFAOYSA-N 0 1 313.832 3.300 10 30 DGEEMN Cc1nc([C@H](N[C@@H](C)c2cccc(C#N)c2)c2ccccc2)n[nH]1 ZINC000181672013 432141189 /nfs/dbraw/zinc/14/11/89/432141189.db2.gz RDTSTLVTHZJBCE-SCLBCKFNSA-N 0 1 317.396 3.425 10 30 DGEEMN Cc1oc(NC(=O)CN[C@@H](C)c2ccccc2C)c(C#N)c1C ZINC000120359405 195150805 /nfs/dbraw/zinc/15/08/05/195150805.db2.gz UGAWYFIAEWPNOE-ZDUSSCGKSA-N 0 1 311.385 3.366 10 30 DGEEMN C[C@@H](CC#N)N(C)Cc1nc2ccc(Br)cc2[nH]1 ZINC000184981062 533395741 /nfs/dbraw/zinc/39/57/41/533395741.db2.gz AATVOLTYXWTZMA-VIFPVBQESA-N 0 1 307.195 3.059 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@H]2C(=O)N(CC)CC)cc1 ZINC000092509708 400177724 /nfs/dbraw/zinc/17/77/24/400177724.db2.gz QPGYLQHHCSWRIU-SFHVURJKSA-N 0 1 316.445 3.084 10 30 DGEEMN Cc1nc2c(s1)CCC[C@H]2CNC([O-])=[NH+]c1ccccn1 ZINC000328616259 400182778 /nfs/dbraw/zinc/18/27/78/400182778.db2.gz BNAVLCVDAYKQTF-NSHDSACASA-N 0 1 302.403 3.293 10 30 DGEEMN C[C@@H](NCc1ccc(C#N)cc1F)c1ccccc1-n1ccnn1 ZINC000586789915 400157615 /nfs/dbraw/zinc/15/76/15/400157615.db2.gz PIWGDXNMKFPOKR-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN C=CCOCCCNC(=O)c1c(O)cc(Cl)cc1Cl ZINC000618526564 400611748 /nfs/dbraw/zinc/61/17/48/400611748.db2.gz QIVJASPFDWPWFC-UHFFFAOYSA-N 0 1 304.173 3.022 10 30 DGEEMN C=CCN1C(=O)N=NC1S[C@H](C#N)c1ccc(Cl)cc1 ZINC000619864787 400911382 /nfs/dbraw/zinc/91/13/82/400911382.db2.gz IPHYNCWMFLHEBN-LLVKDONJSA-N 0 1 306.778 3.180 10 30 DGEEMN C=C(C)[C@@H](CO)N[C@@H](C)c1cc(F)c(Br)cc1F ZINC000625749915 401201178 /nfs/dbraw/zinc/20/11/78/401201178.db2.gz BMDRDXWVLUZWOL-ISVAXAHUSA-N 0 1 320.177 3.315 10 30 DGEEMN C=CC[C@H]1CCCN(C(=O)c2c[n-]c3[nH+]c(C)ccc3c2=O)C1 ZINC000622144392 401352360 /nfs/dbraw/zinc/35/23/60/401352360.db2.gz CMPGNQQLLPZRIF-ZDUSSCGKSA-N 0 1 311.385 3.072 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)NC[C@@H](c2ccco2)N2CCCC2)C1 ZINC000623342921 401494825 /nfs/dbraw/zinc/49/48/25/401494825.db2.gz VJIWTKYDZRCALX-HOTGVXAUSA-N 0 1 317.433 3.024 10 30 DGEEMN CCN1CCC[C@H]1CN(C)c1ccc(C#N)cc1Br ZINC000168566110 164611015 /nfs/dbraw/zinc/61/10/15/164611015.db2.gz YAUCKQGSHNVJAF-ZDUSSCGKSA-N 0 1 322.250 3.241 10 30 DGEEMN N#Cc1cccnc1N1CCN(CCCCc2ccccc2)CC1 ZINC000186479981 165045247 /nfs/dbraw/zinc/04/52/47/165045247.db2.gz PCPANIJOHGFULM-UHFFFAOYSA-N 0 1 320.440 3.098 10 30 DGEEMN Cc1ccc(O)c(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1 ZINC000132693358 196276396 /nfs/dbraw/zinc/27/63/96/196276396.db2.gz UFKRQGDVAVGSKO-UHFFFAOYSA-N 0 1 322.773 3.027 10 30 DGEEMN Cc1c(C#N)cccc1NC(=O)[C@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000370232629 267287209 /nfs/dbraw/zinc/28/72/09/267287209.db2.gz JLKZVBABLUKOKJ-ZDUSSCGKSA-N 0 1 322.412 3.457 10 30 DGEEMN C=CC1CCN([C@@H](C)C(=O)N2CCSc3ccccc32)CC1 ZINC000348196154 273483908 /nfs/dbraw/zinc/48/39/08/273483908.db2.gz XWCLYCPGLQCBGN-AWEZNQCLSA-N 0 1 316.470 3.412 10 30 DGEEMN C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N[C@@H]1CCCc2cn[nH]c21 ZINC000330065743 279020064 /nfs/dbraw/zinc/02/00/64/279020064.db2.gz DGDYAMOSGCMQAQ-HFBAOOFYSA-N 0 1 310.401 3.224 10 30 DGEEMN C=CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000070742994 431257982 /nfs/dbraw/zinc/25/79/82/431257982.db2.gz LUOAPPLGHDSADS-VHSXEESVSA-N 0 1 301.217 3.335 10 30 DGEEMN C[C@H]1CC(O)C[C@H](C)N1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000191279675 279639882 /nfs/dbraw/zinc/63/98/82/279639882.db2.gz NLAMYFXOEMGNTC-STQMWFEESA-N 0 1 311.347 3.291 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N[C@H](C)c1ccc(OC)c(F)c1 ZINC000078691281 431697238 /nfs/dbraw/zinc/69/72/38/431697238.db2.gz LGJHRCJLIYIEBI-ZIAGYGMSSA-N 0 1 322.424 3.298 10 30 DGEEMN Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1cc(C#N)cs1 ZINC000122811500 431845597 /nfs/dbraw/zinc/84/55/97/431845597.db2.gz XBOWNIMRSVWFKB-OAHLLOKOSA-N 0 1 300.431 3.307 10 30 DGEEMN CN(CCCOc1ccccc1)Cc1cnc2ccc(C#N)cn12 ZINC000091899271 431906796 /nfs/dbraw/zinc/90/67/96/431906796.db2.gz WZZPUEQNBLJSBX-UHFFFAOYSA-N 0 1 320.396 3.107 10 30 DGEEMN Cc1csc([C@@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2C)n1 ZINC000102115635 431991807 /nfs/dbraw/zinc/99/18/07/431991807.db2.gz CAAAPKQQQGJKSX-LBPRGKRZSA-N 0 1 301.327 3.158 10 30 DGEEMN Cc1csc(C(C#N)C(=O)c2ccc([N+](=O)[O-])cc2C)n1 ZINC000102115635 431991809 /nfs/dbraw/zinc/99/18/09/431991809.db2.gz CAAAPKQQQGJKSX-LBPRGKRZSA-N 0 1 301.327 3.158 10 30 DGEEMN Cc1csc([C@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2C)n1 ZINC000102115633 431991847 /nfs/dbraw/zinc/99/18/47/431991847.db2.gz CAAAPKQQQGJKSX-GFCCVEGCSA-N 0 1 301.327 3.158 10 30 DGEEMN Cc1csc(C(C#N)C(=O)c2ccc([N+](=O)[O-])cc2C)n1 ZINC000102115633 431991848 /nfs/dbraw/zinc/99/18/48/431991848.db2.gz CAAAPKQQQGJKSX-GFCCVEGCSA-N 0 1 301.327 3.158 10 30 DGEEMN N#Cc1ccc(CN2CC[C@H](CNc3ccccn3)C2)cc1F ZINC000192034398 432324599 /nfs/dbraw/zinc/32/45/99/432324599.db2.gz HHQSDWMVLREFJI-OAHLLOKOSA-N 0 1 310.376 3.026 10 30 DGEEMN CCN(CC)C(=O)C1(NCC#Cc2ccccc2)CCCCC1 ZINC000192106608 432333892 /nfs/dbraw/zinc/33/38/92/432333892.db2.gz OQDHICPBGOTJHA-UHFFFAOYSA-N 0 1 312.457 3.199 10 30 DGEEMN C=CCN(CCO[C@H]1CCCCO1)Cc1cccc([N+](=O)[O-])c1 ZINC000193046215 432442314 /nfs/dbraw/zinc/44/23/14/432442314.db2.gz MLGIFPMNEXDDHI-KRWDZBQOSA-N 0 1 320.389 3.126 10 30 DGEEMN CN(CC[N@H+](C)Cc1cccc(C#N)c1)Cc1ccc(F)cc1 ZINC000185156615 432471481 /nfs/dbraw/zinc/47/14/81/432471481.db2.gz UPLLXQJJEGBYFH-UHFFFAOYSA-N 0 1 311.404 3.261 10 30 DGEEMN Fc1cccc(Cl)c1C=Nn1c(=S)[nH]nc1C(F)F ZINC000263630905 432560609 /nfs/dbraw/zinc/56/06/09/432560609.db2.gz ILYYTVUGBNXYSH-UHFFFAOYSA-N 0 1 306.700 3.179 10 30 DGEEMN CC(=O)c1ccc2c(c1)CCN(Cc1ccccc1C#N)CC2 ZINC000374348874 433186133 /nfs/dbraw/zinc/18/61/33/433186133.db2.gz HCUBRLHMLJIKCW-UHFFFAOYSA-N 0 1 304.393 3.362 10 30 DGEEMN C=CC(C)(C)C(=O)NC[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000448809609 433563150 /nfs/dbraw/zinc/56/31/50/433563150.db2.gz JSJQQENAEGAIFY-QGZVFWFLSA-N 0 1 300.446 3.370 10 30 DGEEMN Cc1cccc2nc(CNc3snc(Cl)c3C#N)[nH]c21 ZINC000301897081 433784985 /nfs/dbraw/zinc/78/49/85/433784985.db2.gz QWXUNZWOCBCATI-UHFFFAOYSA-N 0 1 303.778 3.465 10 30 DGEEMN C=CCOc1ccc(C[N@H+]2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1 ZINC000414684714 433785950 /nfs/dbraw/zinc/78/59/50/433785950.db2.gz RMWQJODRZSIWPO-SZMVWBNQSA-N 0 1 315.413 3.469 10 30 DGEEMN C=CCC[C@@H](NC(=O)N[C@@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000378071175 434069000 /nfs/dbraw/zinc/06/90/00/434069000.db2.gz LPUVDXYJWNAYKU-HZPDHXFCSA-N 0 1 324.428 3.274 10 30 DGEEMN COc1ccc(CN2CC[C@H](O)c3ccccc3C2)cc1C#N ZINC000368322710 434570425 /nfs/dbraw/zinc/57/04/25/434570425.db2.gz CTVQDWXODMMRFK-SFHVURJKSA-N 0 1 308.381 3.006 10 30 DGEEMN C=CCCCCCNC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000574820873 435002795 /nfs/dbraw/zinc/00/27/95/435002795.db2.gz SRXNXJXHGUHCDN-UHFFFAOYSA-N 0 1 300.406 3.417 10 30 DGEEMN C=CCCCCCNC(=O)N[C@@H](C)c1n[nH]c([C@@H](C)CC)n1 ZINC000515355461 435478118 /nfs/dbraw/zinc/47/81/18/435478118.db2.gz VNUWBKYLDWEYJI-STQMWFEESA-N 0 1 307.442 3.425 10 30 DGEEMN CC[C@H]1CN(c2ccncc2C#N)CCN1Cc1ccccc1 ZINC000547834843 435651636 /nfs/dbraw/zinc/65/16/36/435651636.db2.gz BMUXJLYMJJWPNP-SFHVURJKSA-N 0 1 306.413 3.054 10 30 DGEEMN C=CC[C@H](CO)N[C@@H]1CCc2c1c(Br)ccc2F ZINC000186708566 332943488 /nfs/dbraw/zinc/94/34/88/332943488.db2.gz GLCFWWPUELWUFD-NOZJJQNGSA-N 0 1 314.198 3.102 10 30 DGEEMN C=CC[C@@H](CO)N[C@H]1CCc2c1c(Br)ccc2F ZINC000186708583 332943556 /nfs/dbraw/zinc/94/35/56/332943556.db2.gz GLCFWWPUELWUFD-ZANVPECISA-N 0 1 314.198 3.102 10 30 DGEEMN C=CCCCCCNC(=O)NC[C@@H](c1cccs1)N(C)C ZINC000572972038 332664587 /nfs/dbraw/zinc/66/45/87/332664587.db2.gz NCLJZSWNKMHSGA-AWEZNQCLSA-N 0 1 309.479 3.396 10 30 DGEEMN C=CCCCNC(=O)NC[C@H](c1ccc(Cl)cc1)N(C)C ZINC000571015257 333480381 /nfs/dbraw/zinc/48/03/81/333480381.db2.gz NDWHIPUPUHLGOG-OAHLLOKOSA-N 0 1 309.841 3.208 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1NCc1ccsc1Br ZINC000527714758 337758409 /nfs/dbraw/zinc/75/84/09/337758409.db2.gz BAXMMINNSPNNOP-MNOVXSKESA-N 0 1 302.237 3.334 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2cscn2)[C@@H](C)C1 ZINC000459510546 339033320 /nfs/dbraw/zinc/03/33/20/339033320.db2.gz WSUAABZWWYOMQN-KGLIPLIRSA-N 0 1 307.463 3.034 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1nc2ccc(F)cc2s1 ZINC000076737556 341213312 /nfs/dbraw/zinc/21/33/12/341213312.db2.gz DYBJKMNNVCPNBS-UHFFFAOYSA-N 0 1 307.394 3.272 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N[C@H](c1ccc(OC)cc1)C1CC1 ZINC000076738479 341213535 /nfs/dbraw/zinc/21/35/35/341213535.db2.gz KLTZKJJHSCGESE-IBGZPJMESA-N 0 1 316.445 3.161 10 30 DGEEMN Cc1cccc(N(CCC#N)C(=O)CN2CCCC2(C)C)c1C ZINC000077483572 341225476 /nfs/dbraw/zinc/22/54/76/341225476.db2.gz DBIPELWMVDHYHG-UHFFFAOYSA-N 0 1 313.445 3.425 10 30 DGEEMN N#Cc1csc(CN2CC[C@H](n3cnc4c3CCCC4)C2)c1 ZINC000299738491 534830147 /nfs/dbraw/zinc/83/01/47/534830147.db2.gz BKWTVPKCFOKHCO-AWEZNQCLSA-N 0 1 312.442 3.142 10 30 DGEEMN C=CCN(CCc1ccccc1)C(=O)c1ccc(CN(C)C)nc1 ZINC000339251243 526311796 /nfs/dbraw/zinc/31/17/96/526311796.db2.gz BGATUCDUULCPDP-UHFFFAOYSA-N 0 1 323.440 3.014 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CCC(F)(c2ccccc2)CC1 ZINC000434501046 526521463 /nfs/dbraw/zinc/52/14/63/526521463.db2.gz UYZAVCXSRPVVQH-UHFFFAOYSA-N 0 1 318.436 3.372 10 30 DGEEMN C=C(C)COc1cccc(NC(=O)[C@H]2CCCc3[nH]ncc32)c1 ZINC000134252264 526671054 /nfs/dbraw/zinc/67/10/54/526671054.db2.gz SXBQIWTVNFZMRN-HNNXBMFYSA-N 0 1 311.385 3.423 10 30 DGEEMN C=CCOc1ccc(CN2C[C@]3(CCOC3)OC(C)(C)C2)cc1 ZINC000355644866 526875490 /nfs/dbraw/zinc/87/54/90/526875490.db2.gz BJRXYZYNDSRFOQ-IBGZPJMESA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@]2(CCOC2)OC(C)(C)C1 ZINC000355647507 526935084 /nfs/dbraw/zinc/93/50/84/526935084.db2.gz HGORPULIKCRMFD-IBGZPJMESA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCc1cc(CN[C@H](CO)c2ccsc2)cc(OC)c1O ZINC000349702880 527243948 /nfs/dbraw/zinc/24/39/48/527243948.db2.gz NPBCPPABOSNDBO-OAHLLOKOSA-N 0 1 319.426 3.014 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000340740930 527249723 /nfs/dbraw/zinc/24/97/23/527249723.db2.gz IPKKDBSESRRJST-OAHLLOKOSA-N 0 1 304.409 3.328 10 30 DGEEMN C=CCCOCCCCC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000343078119 527335530 /nfs/dbraw/zinc/33/55/30/527335530.db2.gz LLJNFBACBLQDKL-UHFFFAOYSA-N 0 1 315.417 3.251 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N(C)Cc1cc(C)cc(C)c1 ZINC000444698652 527632860 /nfs/dbraw/zinc/63/28/60/527632860.db2.gz CYHYIWNEXOJEMY-KRWDZBQOSA-N 0 1 300.446 3.324 10 30 DGEEMN CCN1CCC[C@H](NC(=O)CSc2nccn2C(C)(C)C)C1 ZINC000329158998 546483433 /nfs/dbraw/zinc/48/34/33/546483433.db2.gz XGZVGPYKPHXHNA-ZDUSSCGKSA-N 0 1 324.494 3.171 10 30 DGEEMN C[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329280091 546484354 /nfs/dbraw/zinc/48/43/54/546484354.db2.gz MSCCZIWQFVAQEN-KGLIPLIRSA-N 0 1 318.465 3.141 10 30 DGEEMN C=CCOCCN[C@H](C)c1ccc(F)cc1Br ZINC000384039354 546742231 /nfs/dbraw/zinc/74/22/31/546742231.db2.gz QBTSYFKFNBIQME-SNVBAGLBSA-N 0 1 302.187 3.441 10 30 DGEEMN Cc1ccc(N=NCc2ccc(O)c(Br)c2)nc1 ZINC000727259666 576116233 /nfs/dbraw/zinc/11/62/33/576116233.db2.gz KDACPZCPKNTSBY-UHFFFAOYSA-N 0 1 306.163 3.304 10 30 DGEEMN CC(=NNc1ccc(Br)cn1)c1cc(O)ccc1O ZINC000727265867 576116254 /nfs/dbraw/zinc/11/62/54/576116254.db2.gz ARGDDGYCHPAACU-UHFFFAOYSA-N 0 1 322.162 3.091 10 30 DGEEMN C#Cc1cccc(N(CC)C(=O)c2cc(-c3ccoc3)n[nH]2)c1 ZINC000728536827 576187528 /nfs/dbraw/zinc/18/75/28/576187528.db2.gz FRLORDUTRBACQN-UHFFFAOYSA-N 0 1 305.337 3.318 10 30 DGEEMN N#CC(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccccn1 ZINC000049457450 655523985 /nfs/dbraw/zinc/52/39/85/655523985.db2.gz QYTPMRIRXQSBBG-ZDUSSCGKSA-N 0 1 320.270 3.399 10 30 DGEEMN N#Cc1ccc(O)c(NC(=O)/C=C\c2ccnc3ccccc23)c1 ZINC000255520010 655789665 /nfs/dbraw/zinc/78/96/65/655789665.db2.gz ZUBHNFYSZQXFHR-VURMDHGXSA-N 0 1 315.332 3.464 10 30 DGEEMN CCc1ccc(C(=O)CCC(=O)Nc2cc(C#N)ccc2O)cc1 ZINC000176826884 655849887 /nfs/dbraw/zinc/84/98/87/655849887.db2.gz RPMJTKFSYZKDLQ-UHFFFAOYSA-N 0 1 322.364 3.428 10 30 DGEEMN COc1ccc(O)c(/C=N\Cc2ccc(F)c(CN(C)C)c2)c1 ZINC000255754643 655893336 /nfs/dbraw/zinc/89/33/36/655893336.db2.gz KEHOKCQJECXMFI-JAIQZWGSSA-N 0 1 316.376 3.221 10 30 DGEEMN CCC[N@@H+](Cc1cnc2ccc(C#N)cn12)Cc1ccccc1O ZINC000092704985 662334258 /nfs/dbraw/zinc/33/42/58/662334258.db2.gz WZMXGQULSXPCCA-UHFFFAOYSA-N 0 1 320.396 3.324 10 30 DGEEMN N#Cc1ccc(O)c(NC(=O)c2cnc(-c3ccncc3)s2)c1 ZINC000176402755 1087726179 /nfs/dbraw/zinc/72/61/79/1087726179.db2.gz MHJFOVAJOPTFOX-UHFFFAOYSA-N 0 1 322.349 3.035 10 30 DGEEMN N#Cc1cccnc1N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000225519825 201723978 /nfs/dbraw/zinc/72/39/78/201723978.db2.gz PXQXPAIATCXMFO-LLVKDONJSA-N 0 1 321.306 3.079 10 30 DGEEMN C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000279887260 215208266 /nfs/dbraw/zinc/20/82/66/215208266.db2.gz HKGWNTKDOJNSLN-MRXNPFEDSA-N 0 1 309.413 3.435 10 30 DGEEMN N#Cc1c(N)sc2c1CCN(c1ccnc3cc(F)ccc31)C2 ZINC000301565825 283078458 /nfs/dbraw/zinc/07/84/58/283078458.db2.gz ZCRFUSJDJPVMGE-UHFFFAOYSA-N 0 1 324.384 3.452 10 30 DGEEMN Cc1nc([C@@H](N[C@H](C)c2ccc(C#N)s2)c2ccccc2)n[nH]1 ZINC000134874722 432088334 /nfs/dbraw/zinc/08/83/34/432088334.db2.gz PHOZNRDFZOIDCK-BZNIZROVSA-N 0 1 323.425 3.487 10 30 DGEEMN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@@H](C)[C@@H]1c1cccc(F)c1 ZINC000472320545 244298078 /nfs/dbraw/zinc/29/80/78/244298078.db2.gz ORUFMNBOOIKCMV-DNVCBOLYSA-N 0 1 316.420 3.409 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CC[C@@H](C)[C@@H]1c1cccc(F)c1 ZINC000472320545 244298079 /nfs/dbraw/zinc/29/80/79/244298079.db2.gz ORUFMNBOOIKCMV-DNVCBOLYSA-N 0 1 316.420 3.409 10 30 DGEEMN CCN(Cc1ccccc1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000126068694 284292516 /nfs/dbraw/zinc/29/25/16/284292516.db2.gz SXPVHHRIVSMYMU-IBGZPJMESA-N 0 1 319.408 3.186 10 30 DGEEMN CC#CCN[C@@H]1CC(=O)N(C(C)C)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000494204463 246120878 /nfs/dbraw/zinc/12/08/78/246120878.db2.gz JTJALHYHFQLOFF-NVXWUHKLSA-N 0 1 322.811 3.142 10 30 DGEEMN C[C@@H](NC(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000358096871 533237546 /nfs/dbraw/zinc/23/75/46/533237546.db2.gz MLMSFUSHVNMECE-LDYMZIIASA-N 0 1 319.817 3.472 10 30 DGEEMN C=CCCC[C@@H](C)N1CCN(C(=O)c2ccc(OC)cc2)CC1 ZINC000091506492 400125235 /nfs/dbraw/zinc/12/52/35/400125235.db2.gz HPYIZOASQRFRIR-MRXNPFEDSA-N 0 1 316.445 3.198 10 30 DGEEMN C=CCCC1(CNC(=O)[C@H]2CCc3[nH]cnc3C2)CCCC1 ZINC000617417860 400385359 /nfs/dbraw/zinc/38/53/59/400385359.db2.gz JETFZACGBSRALK-AWEZNQCLSA-N 0 1 301.434 3.157 10 30 DGEEMN Cc1csc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1 ZINC000042656156 400438736 /nfs/dbraw/zinc/43/87/36/400438736.db2.gz ZAFDCUGFXSBGSB-UHFFFAOYSA-N 0 1 312.442 3.036 10 30 DGEEMN C=CC[C@H]1CCN(CCCS(=O)(=O)c2ccc(C)cc2)C1 ZINC000625701491 401186224 /nfs/dbraw/zinc/18/62/24/401186224.db2.gz KGTVOJUMRANNGN-INIZCTEOSA-N 0 1 307.459 3.057 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)NC[C@@H](c2ccco2)N2CCCC2)C1 ZINC000623342920 401494834 /nfs/dbraw/zinc/49/48/34/401494834.db2.gz VJIWTKYDZRCALX-CVEARBPZSA-N 0 1 317.433 3.024 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000623342521 401495081 /nfs/dbraw/zinc/49/50/81/401495081.db2.gz DKOLMGRDTDGYDK-OAHLLOKOSA-N 0 1 319.449 3.318 10 30 DGEEMN Cc1ccc(C#N)cc1NC(=O)[C@@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000369651793 267389491 /nfs/dbraw/zinc/38/94/91/267389491.db2.gz AGMTWHXRSWVPEK-CQSZACIVSA-N 0 1 322.412 3.457 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)NCCc1c[nH]c2ccccc12 ZINC000076735992 431561684 /nfs/dbraw/zinc/56/16/84/431561684.db2.gz SOEQPCXPOWGZMR-HNNXBMFYSA-N 0 1 313.445 3.113 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1 ZINC000076734259 431562050 /nfs/dbraw/zinc/56/20/50/431562050.db2.gz WNLMSCTVKLNJAN-ZDUSSCGKSA-N 0 1 310.388 3.382 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)Nc1ccc2c(c1)OCCCO2 ZINC000076733861 431562192 /nfs/dbraw/zinc/56/21/92/431562192.db2.gz FCPNJXJBTQBSNR-AWEZNQCLSA-N 0 1 318.417 3.073 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)N(CCC#N)c1ccc(F)cc1 ZINC000076734441 431562862 /nfs/dbraw/zinc/56/28/62/431562862.db2.gz JPITZEMDSPEJEN-OAHLLOKOSA-N 0 1 317.408 3.359 10 30 DGEEMN CCn1cc(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)cn1 ZINC000119498340 431699546 /nfs/dbraw/zinc/69/95/46/431699546.db2.gz OTRJUUWRVQBIBY-UHFFFAOYSA-N 0 1 312.392 3.293 10 30 DGEEMN C=CCCCN(C)Cc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000121041891 431740030 /nfs/dbraw/zinc/74/00/30/431740030.db2.gz BAGHLWXERBPJII-UHFFFAOYSA-N 0 1 303.374 3.081 10 30 DGEEMN C=CCOc1ccccc1CN(C)Cc1ccc(C(=O)NC)cc1 ZINC000121159762 431746884 /nfs/dbraw/zinc/74/68/84/431746884.db2.gz AUGFTCJGDSOPHS-UHFFFAOYSA-N 0 1 324.424 3.243 10 30 DGEEMN COc1ccc(C=CC(=O)CC(=O)C(F)(F)C(F)F)cc1 ZINC000100316287 431981631 /nfs/dbraw/zinc/98/16/31/431981631.db2.gz FYOFWYVPPVPZQV-GORDUTHDSA-N 0 1 304.239 3.137 10 30 DGEEMN C=CCN(Cc1cccs1)C[C@@H](O)COCc1ccccc1 ZINC000057950456 431995150 /nfs/dbraw/zinc/99/51/50/431995150.db2.gz PPTFDTNRQSRUPL-QGZVFWFLSA-N 0 1 317.454 3.314 10 30 DGEEMN CN(CC#Cc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000191897052 432311041 /nfs/dbraw/zinc/31/10/41/432311041.db2.gz COJDQHIDXSROMI-UHFFFAOYSA-N 0 1 320.436 3.007 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)Nc1nc(-c2ccccc2OC)n[nH]1 ZINC000184533594 432403578 /nfs/dbraw/zinc/40/35/78/432403578.db2.gz LICCCWCKUGFUEB-NSHDSACASA-N 0 1 300.362 3.021 10 30 DGEEMN Cc1nc([C@H](N[C@H](C)c2ccc(C#N)cc2)c2ccccc2)n[nH]1 ZINC000154164562 432478951 /nfs/dbraw/zinc/47/89/51/432478951.db2.gz BIRPHNZJDVEHCG-FZKQIMNGSA-N 0 1 317.396 3.425 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N1Cc2ccccc2C2(CC2)C1 ZINC000186213628 432570080 /nfs/dbraw/zinc/57/00/80/432570080.db2.gz YBMUUJSNDIHYHJ-INIZCTEOSA-N 0 1 310.441 3.123 10 30 DGEEMN C=C1CCN(C(=O)c2[nH]nc3ccc(Br)cc32)CC1 ZINC000264679863 432662162 /nfs/dbraw/zinc/66/21/62/432662162.db2.gz OEBHLHFSNCCEBC-UHFFFAOYSA-N 0 1 320.190 3.118 10 30 DGEEMN C=CC[C@@H](C(=O)Nc1cc(-c2nccn2C)n[nH]1)c1ccccc1 ZINC000188469343 432727125 /nfs/dbraw/zinc/72/71/25/432727125.db2.gz IXBPAQQPCLLPDT-CQSZACIVSA-N 0 1 321.384 3.109 10 30 DGEEMN CN(CCC#N)c1ccc(CN2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000245536400 432840223 /nfs/dbraw/zinc/84/02/23/432840223.db2.gz HXPJIAAJNGKBGO-RBUKOAKNSA-N 0 1 313.445 3.180 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](C)O[C@@]2(CCO[C@@H]2C)C1 ZINC000448368591 433396419 /nfs/dbraw/zinc/39/64/19/433396419.db2.gz WSUSYGHBZLLREA-FCEWJHQRSA-N 0 1 317.429 3.020 10 30 DGEEMN C#CC[C@@H](NCc1cc(-c2cccnc2)n[nH]1)c1ccccc1 ZINC000362118550 433532685 /nfs/dbraw/zinc/53/26/85/433532685.db2.gz OPWVHPWAGDBCKY-GOSISDBHSA-N 0 1 302.381 3.326 10 30 DGEEMN Cc1cccc(CN2CCN(c3cc(C)nc(C)c3C#N)CC2)c1 ZINC000301795562 433728824 /nfs/dbraw/zinc/72/88/24/433728824.db2.gz SWHYZQZEKKGSEP-UHFFFAOYSA-N 0 1 320.440 3.201 10 30 DGEEMN CC(C)c1nc([C@H](C)N[C@H](C)c2ccc(C#N)cc2F)n[nH]1 ZINC000358559903 434396927 /nfs/dbraw/zinc/39/69/27/434396927.db2.gz DWBNAIRLLLDXQL-MNOVXSKESA-N 0 1 301.369 3.351 10 30 DGEEMN C=C(Br)CN[C@H]1CCN(C)[C@@H]1c1ccc(F)cc1 ZINC000368065724 434566456 /nfs/dbraw/zinc/56/64/56/434566456.db2.gz UUIRGWWMTKBLQP-UONOGXRCSA-N 0 1 313.214 3.069 10 30 DGEEMN C=CCCCCNC(=O)c1n[nH]c2ccc(Br)cc21 ZINC000474678654 435155119 /nfs/dbraw/zinc/15/51/19/435155119.db2.gz BPKXCLPWEVOWFA-UHFFFAOYSA-N 0 1 322.206 3.412 10 30 DGEEMN Cc1cccc(O)c1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000182470773 323300660 /nfs/dbraw/zinc/30/06/60/323300660.db2.gz CGEIQRSHCJNHMM-UHFFFAOYSA-N 0 1 322.773 3.027 10 30 DGEEMN CN(CC#CCN(C)Cc1cccs1)Cc1cccs1 ZINC000560155850 332314956 /nfs/dbraw/zinc/31/49/56/332314956.db2.gz ZEQBGDCBOURTOL-UHFFFAOYSA-N 0 1 304.484 3.377 10 30 DGEEMN C=CC[C@H](C(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C)c1ccccc1 ZINC000188530174 333371719 /nfs/dbraw/zinc/37/17/19/333371719.db2.gz LQOMNSPZZUPOMN-SZMVWBNQSA-N 0 1 300.446 3.191 10 30 DGEEMN CCc1ccc(CN2CCN(CCCSCC#N)CC2)s1 ZINC000074991245 341159086 /nfs/dbraw/zinc/15/90/86/341159086.db2.gz CQGWPYVLFZQYEC-UHFFFAOYSA-N 0 1 323.531 3.075 10 30 DGEEMN COc1cc(F)ccc1N1CCN(CCCC(C)(C)C#N)CC1 ZINC000174864680 534016897 /nfs/dbraw/zinc/01/68/97/534016897.db2.gz VAVGJDOMPHXEHE-UHFFFAOYSA-N 0 1 319.424 3.286 10 30 DGEEMN C=C[C@@H]1CCCCN1C(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000495185016 534547978 /nfs/dbraw/zinc/54/79/78/534547978.db2.gz RRPQWLOFOCKFEX-MRXNPFEDSA-N 0 1 319.424 3.137 10 30 DGEEMN C=CCN(CC(F)(F)F)C(=O)c1cnc(-c2ccccc2)[nH]1 ZINC000346215270 527588168 /nfs/dbraw/zinc/58/81/68/527588168.db2.gz ZVCFCSUVBSJRSZ-UHFFFAOYSA-N 0 1 309.291 3.267 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CCC[C@@H]1Cc1cccc(F)c1 ZINC000052034879 545691782 /nfs/dbraw/zinc/69/17/82/545691782.db2.gz XGGHOCZOLDDLDR-GOSISDBHSA-N 0 1 316.420 3.033 10 30 DGEEMN CCN1CCC[C@@H](NC(=O)CSc2nccn2C(C)(C)C)C1 ZINC000329158997 546483869 /nfs/dbraw/zinc/48/38/69/546483869.db2.gz XGZVGPYKPHXHNA-CYBMUJFWSA-N 0 1 324.494 3.171 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NCC1CCCC1)C2 ZINC000329278756 546484292 /nfs/dbraw/zinc/48/42/92/546484292.db2.gz MDLCPQQWPXYXDC-AWEZNQCLSA-N 0 1 318.465 3.189 10 30 DGEEMN Cc1nn(C)c(C)c1C(=N[N-]c1ccc(C)c[nH+]1)C(F)(F)F ZINC000733901361 574641853 /nfs/dbraw/zinc/64/18/53/574641853.db2.gz LSWYJZGJISUDKT-UHFFFAOYSA-N 0 1 311.311 3.119 10 30 DGEEMN C#CCN1CCC[C@H]1COC(=O)/C=C(/C)c1ccccc1Cl ZINC000729812184 575263731 /nfs/dbraw/zinc/26/37/31/575263731.db2.gz OGJBEKCVIOGCTM-ZSMUJPCHSA-N 0 1 317.816 3.384 10 30 DGEEMN Cc1ccc([N-]N=C2c3ccccc3N(CC(C)C)C2=O)[nH+]c1 ZINC000727262912 576116908 /nfs/dbraw/zinc/11/69/08/576116908.db2.gz CZMIVNCRRMNKSP-UHFFFAOYSA-N 0 1 308.385 3.209 10 30 DGEEMN Cc1ccc(CCCCC(=O)C(C#N)C(=O)N2CCCC2)cc1 ZINC000126917000 624171102 /nfs/dbraw/zinc/17/11/02/624171102.db2.gz SUQNTENAVBEMMO-QGZVFWFLSA-N 0 1 312.413 3.039 10 30 DGEEMN N#CC(C(=O)C1(c2ccccc2)CCOCC1)c1ccccn1 ZINC000049458405 655523936 /nfs/dbraw/zinc/52/39/36/655523936.db2.gz TYDMSBJURXUYCO-INIZCTEOSA-N 0 1 306.365 3.006 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)c3ccccc3OCC#N)ccc12 ZINC000180338028 659959183 /nfs/dbraw/zinc/95/91/83/659959183.db2.gz ZGAUPHNYHYDNDA-UHFFFAOYSA-N 0 1 306.325 3.026 10 30 DGEEMN N#CC(C(=O)Nc1ccc(F)c(Cl)c1)C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246141316 662248584 /nfs/dbraw/zinc/24/85/84/662248584.db2.gz NWADXOXGFNJTEM-SRVKXCTJSA-N 0 1 320.751 3.173 10 30 DGEEMN C=CCOc1ccc(CNc2ccc3nn[nH]c3c2)cc1OC ZINC000120492254 1200155203 /nfs/dbraw/zinc/15/52/03/1200155203.db2.gz OUYXYGBATGBEJU-UHFFFAOYSA-N 0 1 310.357 3.143 10 30 DGEEMN C=CCOc1ccc(CNc2ccc3n[nH]nc3c2)cc1OC ZINC000120492254 1200155208 /nfs/dbraw/zinc/15/52/08/1200155208.db2.gz OUYXYGBATGBEJU-UHFFFAOYSA-N 0 1 310.357 3.143 10 30 DGEEMN CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000132918933 432055793 /nfs/dbraw/zinc/05/57/93/432055793.db2.gz NKQYEEBUTBDBQK-MRXNPFEDSA-N 0 1 322.412 3.140 10 30 DGEEMN Cc1ccc(CN(C)Cc2cn(C)nc2-c2ccc(C#N)cc2)o1 ZINC000179884315 199091730 /nfs/dbraw/zinc/09/17/30/199091730.db2.gz HTSYOOOWNODZRQ-UHFFFAOYSA-N 0 1 320.396 3.492 10 30 DGEEMN CN(Cc1ccc2c(c1)sc(=O)n2C)Cc1cccc(C#N)c1 ZINC000194985604 201322005 /nfs/dbraw/zinc/32/20/05/201322005.db2.gz ADSFETVCNPCOPL-UHFFFAOYSA-N 0 1 323.421 3.104 10 30 DGEEMN C=CCC1(CNC(=O)N[C@H](C)Cc2cc(C)[nH]n2)CCCC1 ZINC000454715100 242016592 /nfs/dbraw/zinc/01/65/92/242016592.db2.gz RXVHLWZVGFHIMN-CYBMUJFWSA-N 0 1 304.438 3.085 10 30 DGEEMN Cc1cc(C)c(CN2CCN(c3ncccc3C#N)CC2)c(C)c1 ZINC000065040351 184309496 /nfs/dbraw/zinc/30/94/96/184309496.db2.gz YPVQOTKXVNWTTI-UHFFFAOYSA-N 0 1 320.440 3.201 10 30 DGEEMN CCN(Cc1ccccc1)[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000120044752 195086752 /nfs/dbraw/zinc/08/67/52/195086752.db2.gz LFVDSNNJIUWXDY-HNNXBMFYSA-N 0 1 307.397 3.407 10 30 DGEEMN COc1cc(C#N)ccc1CN(C)CCc1ncc(C)s1 ZINC000121591359 195312703 /nfs/dbraw/zinc/31/27/03/195312703.db2.gz KCRANOSEJJBIRR-UHFFFAOYSA-N 0 1 301.415 3.006 10 30 DGEEMN CC(C)[C@@](C)(C#N)NC(=O)CN[C@@H](C)c1cccc(Cl)c1 ZINC000007018415 400096280 /nfs/dbraw/zinc/09/62/80/400096280.db2.gz JLXBPLZDTAZHNW-BLLLJJGKSA-N 0 1 307.825 3.045 10 30 DGEEMN C=CCN(Cc1cccc(C#N)c1)Cc1cc(O)ccc1[N+](=O)[O-] ZINC000092504225 400177915 /nfs/dbraw/zinc/17/79/15/400177915.db2.gz UPHAPUKUEOXELW-UHFFFAOYSA-N 0 1 323.352 3.360 10 30 DGEEMN C=CC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000617042067 400291189 /nfs/dbraw/zinc/29/11/89/400291189.db2.gz MSLCNLXULMDDNH-CZUORRHYSA-N 0 1 310.401 3.336 10 30 DGEEMN C=CCCC1(CNC(=O)CN(C)[C@H]2CCSC2)CCCC1 ZINC000617417332 400385738 /nfs/dbraw/zinc/38/57/38/400385738.db2.gz VAQAEHOGYGSDAV-HNNXBMFYSA-N 0 1 310.507 3.067 10 30 DGEEMN C=CCSCCNCc1nnn(-c2ccccc2)c1C1CC1 ZINC000602544030 400493226 /nfs/dbraw/zinc/49/32/26/400493226.db2.gz HJGYHADLZTXXSU-UHFFFAOYSA-N 0 1 314.458 3.154 10 30 DGEEMN C=CCOc1cccc(NC(=O)c2cc(=O)c3ccccc3[nH]2)c1 ZINC000056337368 400921344 /nfs/dbraw/zinc/92/13/44/400921344.db2.gz LTBMICZDOALVNQ-UHFFFAOYSA-N 0 1 320.348 3.345 10 30 DGEEMN C=C(C)CN(CCOC1CCOCC1)Cc1cnn(C(C)C)c1 ZINC000625423846 401125010 /nfs/dbraw/zinc/12/50/10/401125010.db2.gz QWARJHFOMMXTRO-UHFFFAOYSA-N 0 1 321.465 3.038 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N[C@@H](c1ccccn1)C1CCC1 ZINC000625784145 401217199 /nfs/dbraw/zinc/21/71/99/401217199.db2.gz GZKQMPKLCAEVMU-MAUKXSAKSA-N 0 1 313.445 3.102 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)Nc2cc(C)c(Cl)cc2OC)C1 ZINC000625699659 401184409 /nfs/dbraw/zinc/18/44/09/401184409.db2.gz CBRSIGNZKPDDBS-CYBMUJFWSA-N 0 1 322.836 3.494 10 30 DGEEMN C=CC[C@H]1CCN(CC(=O)Nc2ccccc2OC(F)F)C1 ZINC000625702216 401185566 /nfs/dbraw/zinc/18/55/66/401185566.db2.gz FLHOPXIRUIUJGF-LBPRGKRZSA-N 0 1 310.344 3.125 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)c2cc(C)n([C@@H](C)COC)c2C)C1 ZINC000625702857 401186367 /nfs/dbraw/zinc/18/63/67/401186367.db2.gz JNPWPNVEOKRJFY-DOTOQJQBSA-N 0 1 318.461 3.393 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)Nc2cc(Cl)ccc2OC)C1 ZINC000625705236 401187502 /nfs/dbraw/zinc/18/75/02/401187502.db2.gz ZDMLCVMFDPMRPU-GFCCVEGCSA-N 0 1 308.809 3.185 10 30 DGEEMN C=C1CC(C)(C(=O)NC[C@H](c2ccco2)N2CCCCC2)C1 ZINC000630456730 401271895 /nfs/dbraw/zinc/27/18/95/401271895.db2.gz RQXOODUZAPFPGU-OAHLLOKOSA-N 0 1 302.418 3.279 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N(C)CCc1ccc(F)cc1 ZINC000065596237 401272316 /nfs/dbraw/zinc/27/23/16/401272316.db2.gz HKWNXLIDYSJISM-HNNXBMFYSA-N 0 1 306.425 3.113 10 30 DGEEMN CN1CC[C@@H](Nc2ccc(C#N)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000089652046 401234655 /nfs/dbraw/zinc/23/46/55/401234655.db2.gz KYCUJCGSHAPASR-WBVHZDCISA-N 0 1 312.804 3.464 10 30 DGEEMN CC(C)Oc1ccc(NC(=O)[C@H]2CCCc3[nH]ncc32)cc1C#N ZINC000131016691 196133133 /nfs/dbraw/zinc/13/31/33/196133133.db2.gz OSQRMEJTKSAMIV-AWEZNQCLSA-N 0 1 324.384 3.127 10 30 DGEEMN N#Cc1ccc2ncc(CNCc3ccc(Cl)s3)n2c1 ZINC000172338481 432208389 /nfs/dbraw/zinc/20/83/89/432208389.db2.gz BWVGYHMHNKGTBD-UHFFFAOYSA-N 0 1 302.790 3.211 10 30 DGEEMN Oc1c(Cl)cc(Cl)cc1/C=N/[C@H]1CCCn2ncnc21 ZINC000176449033 228313636 /nfs/dbraw/zinc/31/36/36/228313636.db2.gz XIPYKPPWJGTGJV-MTTUFYGSSA-N 0 1 311.172 3.245 10 30 DGEEMN N#Cc1ccc(C2=CCN(Cc3cnn4ccccc34)CC2)cc1 ZINC000374282338 268055343 /nfs/dbraw/zinc/05/53/43/268055343.db2.gz DPVXWPDBVZAUKN-UHFFFAOYSA-N 0 1 314.392 3.495 10 30 DGEEMN C[C@@H](NCC(=O)Nc1ccc(C#N)cc1)c1ccc(F)c(F)c1 ZINC000008248194 431387309 /nfs/dbraw/zinc/38/73/09/431387309.db2.gz LYDZIIDADDWAEZ-LLVKDONJSA-N 0 1 315.323 3.126 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)N(CCC#N)c1ccc(F)cc1 ZINC000076734437 431560825 /nfs/dbraw/zinc/56/08/25/431560825.db2.gz JPITZEMDSPEJEN-HNNXBMFYSA-N 0 1 317.408 3.359 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)Nc1ccc2c(c1)OCCCO2 ZINC000076733863 431561732 /nfs/dbraw/zinc/56/17/32/431561732.db2.gz FCPNJXJBTQBSNR-CQSZACIVSA-N 0 1 318.417 3.073 10 30 DGEEMN Cc1nccn1-c1ccc([C@H](C)NCc2ccc(C#N)o2)cc1 ZINC000086279401 431844377 /nfs/dbraw/zinc/84/43/77/431844377.db2.gz HEIPUXONKGSMSI-ZDUSSCGKSA-N 0 1 306.369 3.496 10 30 DGEEMN Cc1cc(C)c(CN2CCN(c3ncccc3C#N)CC2)cc1C ZINC000122899372 431848147 /nfs/dbraw/zinc/84/81/47/431848147.db2.gz NYDHBKOXNWJSTL-UHFFFAOYSA-N 0 1 320.440 3.201 10 30 DGEEMN C#CCOc1ccccc1CN1CCC[C@@H](n2cc(C)cn2)C1 ZINC000123061685 431853526 /nfs/dbraw/zinc/85/35/26/431853526.db2.gz GXQOZUTVXDERRF-GOSISDBHSA-N 0 1 309.413 3.041 10 30 DGEEMN N#Cc1ccc([C@H](O)CN2CC=C(c3cccs3)CC2)cc1 ZINC000127525507 431973971 /nfs/dbraw/zinc/97/39/71/431973971.db2.gz RCMDWZADMOCIBH-QGZVFWFLSA-N 0 1 310.422 3.442 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@H]1C ZINC000248637934 432308861 /nfs/dbraw/zinc/30/88/61/432308861.db2.gz VTVNPHWGFHOGTG-LZLYRXPVSA-N 0 1 315.461 3.011 10 30 DGEEMN CCn1ccnc1[C@H](NCc1ccc(C#N)cc1)C1CCOCC1 ZINC000284717639 281652388 /nfs/dbraw/zinc/65/23/88/281652388.db2.gz LFASJFRFEMOYDD-GOSISDBHSA-N 0 1 324.428 3.032 10 30 DGEEMN Cc1cccc(S(=O)(=O)Nc2ccc3cc[nH]c3c2)c1C#N ZINC000193480589 432475837 /nfs/dbraw/zinc/47/58/37/432475837.db2.gz PHSCLAZBLZOQRQ-UHFFFAOYSA-N 0 1 311.366 3.149 10 30 DGEEMN CCCn1cc(CNCC#Cc2ccc(C(F)(F)F)cc2)cn1 ZINC000177715402 432654000 /nfs/dbraw/zinc/65/40/00/432654000.db2.gz HWTZGYNUHUCAHT-UHFFFAOYSA-N 0 1 321.346 3.453 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](c1ccco1)N(CC)CC ZINC000265609714 432714200 /nfs/dbraw/zinc/71/42/00/432714200.db2.gz ZPXWFINGLWFTJH-OAHLLOKOSA-N 0 1 307.438 3.270 10 30 DGEEMN N#Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1O ZINC000188249585 432715037 /nfs/dbraw/zinc/71/50/37/432715037.db2.gz WVJNMRZYBCHIKD-UHFFFAOYSA-N 0 1 322.349 3.035 10 30 DGEEMN N#Cc1ccc(CN2CC[C@@H](CNc3ccccn3)C2)c(F)c1 ZINC000160904930 432749936 /nfs/dbraw/zinc/74/99/36/432749936.db2.gz AAWMLJZKADUARA-HNNXBMFYSA-N 0 1 310.376 3.026 10 30 DGEEMN C[C@H]1[C@H](NCc2ccc(C#N)o2)CCCN1C(=O)OC(C)(C)C ZINC000189523901 432796590 /nfs/dbraw/zinc/79/65/90/432796590.db2.gz FOEHPHWSUMBWGG-SWLSCSKDSA-N 0 1 319.405 3.029 10 30 DGEEMN C#CCCOc1ccc(CN2CC=C(c3ccnn3C)CC2)cc1 ZINC000289384583 432952205 /nfs/dbraw/zinc/95/22/05/432952205.db2.gz MTKKIEDOVDCXLL-UHFFFAOYSA-N 0 1 321.424 3.112 10 30 DGEEMN C=C(C)[C@H]1OCC[C@H]1CNCc1ncc(C(F)(F)F)s1 ZINC000280585457 433097104 /nfs/dbraw/zinc/09/71/04/433097104.db2.gz HXZFMRUERUUABQ-JOYOIKCWSA-N 0 1 306.353 3.233 10 30 DGEEMN CN1CC[C@@H](NC(=O)C2(C#N)CCCCC2)[C@H]1c1ccccc1 ZINC000248050712 290131579 /nfs/dbraw/zinc/13/15/79/290131579.db2.gz NUNKYHZDOSAMBT-IAGOWNOFSA-N 0 1 311.429 3.022 10 30 DGEEMN C[N@H+]1CCC[C@H](CNC(=O)CC(C)(C)C#N)[C@H]1c1cccs1 ZINC000377461798 433885535 /nfs/dbraw/zinc/88/55/35/433885535.db2.gz BNCMIKUIRUGTRS-CJNGLKHVSA-N 0 1 319.474 3.187 10 30 DGEEMN Cc1nc([C@@H]2CCCCN2CC(=O)N[C@@H]2CCCC[C@@H]2C)n[nH]1 ZINC000328689806 434301272 /nfs/dbraw/zinc/30/12/72/434301272.db2.gz QODDQZUZMIIJOJ-CFVMTHIKSA-N 0 1 319.453 3.175 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N[C@H]1CC=CCC1)C2 ZINC000329625601 434447229 /nfs/dbraw/zinc/44/72/29/434447229.db2.gz VGKDFQLYQZRAOB-KBPBESRZSA-N 0 1 316.449 3.108 10 30 DGEEMN C[C@@H](NCc1ccc2c(c1)OCCO2)c1ccc(C#N)cc1F ZINC000358557380 434395747 /nfs/dbraw/zinc/39/57/47/434395747.db2.gz BNAFSFKDZASREV-GFCCVEGCSA-N 0 1 312.344 3.319 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC([O-])=[NH+][C@H]1CCc2c[nH]nc2C1 ZINC000329865302 434496963 /nfs/dbraw/zinc/49/69/63/434496963.db2.gz UDAHNCFYCDELGL-DUFGSWQCSA-N 0 1 318.465 3.231 10 30 DGEEMN C=CCOCCNCc1c(Cl)n(C)nc1-c1ccccc1 ZINC000368474337 434574658 /nfs/dbraw/zinc/57/46/58/434574658.db2.gz IHMSMJXVTKNSAA-UHFFFAOYSA-N 0 1 305.809 3.033 10 30 DGEEMN C=CCOc1ccc(CN2C[C@@H](C)O[C@@]3(CCCOC3)C2)cc1 ZINC000361115190 434801759 /nfs/dbraw/zinc/80/17/59/434801759.db2.gz WOPNXSGCWBYWKL-APWZRJJASA-N 0 1 317.429 3.021 10 30 DGEEMN N#CC(=C([O-])c1cccc(C[NH+]2CCCC2)c1)c1ccccn1 ZINC000554007335 434909027 /nfs/dbraw/zinc/90/90/27/434909027.db2.gz WFJKDFKHHMDDNQ-KRWDZBQOSA-N 0 1 305.381 3.167 10 30 DGEEMN N#C[C@H](C(=O)c1cccc(CN2CCCC2)c1)c1ccccn1 ZINC000554007335 434909032 /nfs/dbraw/zinc/90/90/32/434909032.db2.gz WFJKDFKHHMDDNQ-KRWDZBQOSA-N 0 1 305.381 3.167 10 30 DGEEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1NCc1ccc(Br)cc1C#N ZINC000528761524 435029329 /nfs/dbraw/zinc/02/93/29/435029329.db2.gz ZBVPJKVSVQVLIC-JNIYBQFBSA-N 0 1 323.234 3.222 10 30 DGEEMN C=CCN(CCC(C)(C)C(=O)OC)Cc1cccc([N+](=O)[O-])c1 ZINC000527218893 435012266 /nfs/dbraw/zinc/01/22/66/435012266.db2.gz MCLKOVZLHZGTND-UHFFFAOYSA-N 0 1 320.389 3.172 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000532977187 435203077 /nfs/dbraw/zinc/20/30/77/435203077.db2.gz HOZRJHKRYDOTLY-UHFFFAOYSA-N 0 1 316.323 3.422 10 30 DGEEMN C=C(C)CN(CCc1ncc(C)cc1C)Cc1ccc(CO)o1 ZINC000566162939 332008849 /nfs/dbraw/zinc/00/88/49/332008849.db2.gz NPXJHAZFQDCWII-UHFFFAOYSA-N 0 1 314.429 3.405 10 30 DGEEMN C=CCNC(=O)CN[C@H](c1ccccc1)c1ccc(C)cc1C ZINC000181161832 332186870 /nfs/dbraw/zinc/18/68/70/332186870.db2.gz KKLMSQBXVYMXJS-HXUWFJFHSA-N 0 1 308.425 3.285 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)NC[C@@H](C)N1CCc2ccccc2C1 ZINC000185064167 337202795 /nfs/dbraw/zinc/20/27/95/337202795.db2.gz KNWAAIJFZNLFTI-JKSUJKDBSA-N 0 1 300.446 3.152 10 30 DGEEMN COC(=O)C([N+]#N)=C([O-])C=Cc1cccc(Br)c1 ZINC000584606248 337371635 /nfs/dbraw/zinc/37/16/35/337371635.db2.gz HGEOPYOGYABXOP-AATRIKPKSA-O 0 1 310.127 3.258 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@H](C(=O)OC)C2)cc1Cl ZINC000506294489 340191418 /nfs/dbraw/zinc/19/14/18/340191418.db2.gz LCECMCWOYLLSAW-AWEZNQCLSA-N 0 1 323.820 3.290 10 30 DGEEMN Cn1ccc([C@H](NCCCCC#N)c2ccc(Cl)cc2)n1 ZINC000541734986 340981400 /nfs/dbraw/zinc/98/14/00/340981400.db2.gz QBYGHZIWJZKXJU-MRXNPFEDSA-N 0 1 302.809 3.446 10 30 DGEEMN CC1(C#N)CCN(C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000542810431 341021427 /nfs/dbraw/zinc/02/14/27/341021427.db2.gz UFUOWGLJEAHERV-SFHVURJKSA-N 0 1 324.424 3.205 10 30 DGEEMN C=C(C)[C@H](Cc1nc(-c2cc3nc[nH]c3c(C)c2)no1)OCC ZINC000544986485 341102941 /nfs/dbraw/zinc/10/29/41/341102941.db2.gz RBOYHPGBLNEVEJ-AWEZNQCLSA-N 0 1 312.373 3.445 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN[C@H](C)c1ccc2ncsc2c1 ZINC000547624146 341223554 /nfs/dbraw/zinc/22/35/54/341223554.db2.gz QHVCCJKCRWVCCV-CYBMUJFWSA-N 0 1 317.458 3.372 10 30 DGEEMN Fc1ccc(C#CCN2CC[C@@H](CNc3ccccn3)C2)cc1 ZINC000130361936 534463036 /nfs/dbraw/zinc/46/30/36/534463036.db2.gz VORSMJICJWHYMR-KRWDZBQOSA-N 0 1 309.388 3.006 10 30 DGEEMN Cc1ccc2nc(CNC(=O)Nc3ccc(F)cc3C#N)[nH]c2c1 ZINC000435160331 534501784 /nfs/dbraw/zinc/50/17/84/534501784.db2.gz FSQPLODQIFURRH-UHFFFAOYSA-N 0 1 323.331 3.204 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1NCc1ncc(-c2cccc(F)c2)o1 ZINC000451671375 534574978 /nfs/dbraw/zinc/57/49/78/534574978.db2.gz FTNYGGZWIQHAMM-CABCVRRESA-N 0 1 302.349 3.304 10 30 DGEEMN C=CCN(CCc1ccco1)Cc1ccc([N+](=O)[O-])c(OC)c1 ZINC000352700487 526327255 /nfs/dbraw/zinc/32/72/55/526327255.db2.gz QEHHURLNQDURPF-UHFFFAOYSA-N 0 1 316.357 3.427 10 30 DGEEMN C=C(C)CN(C)CC(=O)N(Cc1ccccc1)[C@H](C)C1CC1 ZINC000351062374 526502873 /nfs/dbraw/zinc/50/28/73/526502873.db2.gz ITYXENWIHCHLPB-MRXNPFEDSA-N 0 1 300.446 3.322 10 30 DGEEMN C=CCOc1ccc(CNC(=O)c2c(C)n[nH]c2C(C)C)cc1 ZINC000359092953 526883464 /nfs/dbraw/zinc/88/34/64/526883464.db2.gz AJNYPPQMBCIHMP-UHFFFAOYSA-N 0 1 313.401 3.336 10 30 DGEEMN C=CCCC(=O)N[C@@H]1CCN(C2CC2)[C@@H]1c1cccc(OC)c1 ZINC000183251349 527075907 /nfs/dbraw/zinc/07/59/07/527075907.db2.gz ZEMCSMQXJQJIBL-IEBWSBKVSA-N 0 1 314.429 3.055 10 30 DGEEMN CC(=O)c1ccc(C#N)cc1N(C)Cc1cc(C(C)(C)C)[nH]n1 ZINC000444864562 527227581 /nfs/dbraw/zinc/22/75/81/527227581.db2.gz IZQQOQBFBNTFRM-UHFFFAOYSA-N 0 1 310.401 3.418 10 30 DGEEMN Cc1c(C(=O)[C@@H](C#N)c2nc(-c3ccncc3)cs2)ccn1C ZINC000194905805 546251310 /nfs/dbraw/zinc/25/13/10/546251310.db2.gz BHJKWABDRTZJND-CQSZACIVSA-N 0 1 322.393 3.342 10 30 DGEEMN Cc1c(C(=O)C(C#N)c2nc(-c3ccncc3)cs2)ccn1C ZINC000194905805 546251313 /nfs/dbraw/zinc/25/13/13/546251313.db2.gz BHJKWABDRTZJND-CQSZACIVSA-N 0 1 322.393 3.342 10 30 DGEEMN Cc1ccc2c(c1)C(N=Nc1ccc(S(C)(=O)=O)cc1)CC2 ZINC000730947935 574539457 /nfs/dbraw/zinc/53/94/57/574539457.db2.gz PSHVAPRJIFROKY-UHFFFAOYSA-N 0 1 314.410 3.161 10 30 DGEEMN C#CCN(Cc1ccc(F)cc1C(=O)OC)C1CCCCC1 ZINC000728918273 575193914 /nfs/dbraw/zinc/19/39/14/575193914.db2.gz UGEYTGKSKSXKDV-UHFFFAOYSA-N 0 1 303.377 3.380 10 30 DGEEMN C#CCOc1ccccc1CNCc1nc2cccc(C)c2[nH]1 ZINC000153613091 620585440 /nfs/dbraw/zinc/58/54/40/620585440.db2.gz QFKKDYFRTNEIGO-UHFFFAOYSA-N 0 1 305.381 3.173 10 30 DGEEMN C#CC[C@H](COC)NCc1cc(Cl)ccc1Br ZINC000716932240 661234128 /nfs/dbraw/zinc/23/41/28/661234128.db2.gz CBZBDSZKAASBNM-GFCCVEGCSA-N 0 1 316.626 3.230 10 30 DGEEMN C=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)OCC ZINC000172293462 659327553 /nfs/dbraw/zinc/32/75/53/659327553.db2.gz AVEPWMDALLTPOD-UHFFFAOYSA-N 0 1 323.805 3.337 10 30 DGEEMN COc1cccc2c1OC/C(=C\c1cc(F)c(O)c(F)c1)C2=O ZINC000175325095 659919104 /nfs/dbraw/zinc/91/91/04/659919104.db2.gz LGRYVIRVJMRAGT-BJMVGYQFSA-N 0 1 318.275 3.338 10 30 DGEEMN CCCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000246677047 662270701 /nfs/dbraw/zinc/27/07/01/662270701.db2.gz ZDTYDIAKRHHIFK-ARFHVFGLSA-N 0 1 304.434 3.218 10 30 DGEEMN C=CCc1cc(OC)cc(CN2CCO[C@@H]3CCCC[C@H]32)c1O ZINC000246952003 662293290 /nfs/dbraw/zinc/29/32/90/662293290.db2.gz SKYAFYIUVSTMBB-QZTJIDSGSA-N 0 1 317.429 3.273 10 30 DGEEMN C#CCN(Cc1cc(OC)ccc1OCOC)C1CCCC1 ZINC000093819808 662360239 /nfs/dbraw/zinc/36/02/39/662360239.db2.gz IIFSXNJYTFGSTC-UHFFFAOYSA-N 0 1 303.402 3.056 10 30 DGEEMN C=CCNC(=O)CNCc1c(CCCC)oc2ccccc21 ZINC000393851298 1176713748 /nfs/dbraw/zinc/71/37/48/1176713748.db2.gz XRWWLKYUPPLWJV-UHFFFAOYSA-N 0 1 300.402 3.167 10 30 DGEEMN CN1CC[C@H](NC(=O)C2(C#N)CCCCC2)[C@H]1c1ccccc1 ZINC000248050709 283120293 /nfs/dbraw/zinc/12/02/93/283120293.db2.gz NUNKYHZDOSAMBT-DLBZAZTESA-N 0 1 311.429 3.022 10 30 DGEEMN COc1cccc(O)c1C(=O)/C=C/c1ccc2c(c1)OCCO2 ZINC000005211021 181216985 /nfs/dbraw/zinc/21/69/85/181216985.db2.gz DNOSMGCNPGXFKZ-FNORWQNLSA-N 0 1 312.321 3.068 10 30 DGEEMN CCN(C(=O)[C@@H]1CCCc2[nH]ncc21)[C@H](C)c1ccc(C#N)cc1 ZINC000134714473 432084052 /nfs/dbraw/zinc/08/40/52/432084052.db2.gz AXDOHJAMPWVCJC-CZUORRHYSA-N 0 1 322.412 3.311 10 30 DGEEMN C=C(C)COc1cc(CNC2(CF)CCOCC2)ccc1OC ZINC000449446080 240208958 /nfs/dbraw/zinc/20/89/58/240208958.db2.gz NZOIVACFWHYEFY-UHFFFAOYSA-N 0 1 323.408 3.258 10 30 DGEEMN C=CCC1(NC(=O)N[C@H](C)Cc2cc(C)[nH]n2)CCCCC1 ZINC000458562314 243091203 /nfs/dbraw/zinc/09/12/03/243091203.db2.gz YBXDLXLSHUIRRQ-CYBMUJFWSA-N 0 1 304.438 3.227 10 30 DGEEMN CCC(C)(C)[NH+]=C([N-]C(=O)C(F)(F)F)Nc1cccnc1 ZINC000017121587 182076473 /nfs/dbraw/zinc/07/64/73/182076473.db2.gz FDOOCOKBXHBFCR-UHFFFAOYSA-N 0 1 302.300 3.366 10 30 DGEEMN COc1ccc(C#N)cc1CN[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000181731391 432144390 /nfs/dbraw/zinc/14/43/90/432144390.db2.gz NQOPAXAUQKZDPP-ZDUSSCGKSA-N 0 1 324.380 3.189 10 30 DGEEMN COc1cc(C#N)ccc1CN1CCC(OCC(C)C)CC1 ZINC000120681487 195215160 /nfs/dbraw/zinc/21/51/60/195215160.db2.gz SQBCGLCGXAUNCV-UHFFFAOYSA-N 0 1 302.418 3.204 10 30 DGEEMN Cc1ccc(-c2n[nH]c(NC(=O)Cc3cccc(C#N)c3)c2C)o1 ZINC000610925663 400324864 /nfs/dbraw/zinc/32/48/64/400324864.db2.gz GYZRTRZQWBSLAW-UHFFFAOYSA-N 0 1 320.352 3.339 10 30 DGEEMN C=CCCC1(CNC(=O)[C@@H]2CCCc3[nH]ncc32)CCCC1 ZINC000617417343 400385546 /nfs/dbraw/zinc/38/55/46/400385546.db2.gz VLWANEHTPAJLLC-CQSZACIVSA-N 0 1 301.434 3.472 10 30 DGEEMN N#C[C@@H](C(=O)c1cnc(-c2ccncc2)s1)c1ccccn1 ZINC000179456626 400878428 /nfs/dbraw/zinc/87/84/28/400878428.db2.gz MMTAJISWJFXJRK-GFCCVEGCSA-N 0 1 306.350 3.090 10 30 DGEEMN N#CC(C(=O)c1cnc(-c2ccncc2)s1)c1ccccn1 ZINC000179456626 400878431 /nfs/dbraw/zinc/87/84/31/400878431.db2.gz MMTAJISWJFXJRK-GFCCVEGCSA-N 0 1 306.350 3.090 10 30 DGEEMN CC(=Cc1ccc(C(C)(C)C#N)cc1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000594540283 401105040 /nfs/dbraw/zinc/10/50/40/401105040.db2.gz AFWLIXOLOYJDDD-XFXZXTDPSA-N 0 1 318.380 3.312 10 30 DGEEMN C=CC[C@@H]1CCCN(C(=O)c2c[n-]c3[nH+]c(C)ccc3c2=O)C1 ZINC000622144391 401352391 /nfs/dbraw/zinc/35/23/91/401352391.db2.gz CMPGNQQLLPZRIF-CYBMUJFWSA-N 0 1 311.385 3.072 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)NC[C@H](c2ccco2)N2CCCC2)C1 ZINC000623342923 401494840 /nfs/dbraw/zinc/49/48/40/401494840.db2.gz VJIWTKYDZRCALX-JKSUJKDBSA-N 0 1 317.433 3.024 10 30 DGEEMN C=CC[C@H]1CCN(C(=O)c2cc(-c3cccc(OC)c3)[nH]n2)C1 ZINC000628489218 401606998 /nfs/dbraw/zinc/60/69/98/401606998.db2.gz RLYPJYSRSXWJHJ-ZDUSSCGKSA-N 0 1 311.385 3.124 10 30 DGEEMN COc1ccc([C@H](C)NCc2cccc(C#N)c2)cc1NC(C)=O ZINC000151388499 432243431 /nfs/dbraw/zinc/24/34/31/432243431.db2.gz HUHPFPKVTDWRBL-ZDUSSCGKSA-N 0 1 323.396 3.376 10 30 DGEEMN CCN(CC#Cc1ccccc1)Cc1ccc(C(=O)N(C)C)cc1 ZINC000191990180 276079026 /nfs/dbraw/zinc/07/90/26/276079026.db2.gz SAJRHKVTVJEQGO-UHFFFAOYSA-N 0 1 320.436 3.262 10 30 DGEEMN N#Cc1cc(CN2CC[C@@H](CNc3ccccn3)C2)ccc1F ZINC000119533112 431704396 /nfs/dbraw/zinc/70/43/96/431704396.db2.gz LPVHSMUFVTVKGQ-HNNXBMFYSA-N 0 1 310.376 3.026 10 30 DGEEMN C=CCOc1ccccc1CN(CCC(N)=O)Cc1ccccc1 ZINC000122104402 431812708 /nfs/dbraw/zinc/81/27/08/431812708.db2.gz KQQQQBGVYRNTIC-UHFFFAOYSA-N 0 1 324.424 3.129 10 30 DGEEMN C[C@@H](C#N)Oc1ccc(CN2CCCC[C@@H]2c2cn[nH]c2)cc1 ZINC000093438117 431914788 /nfs/dbraw/zinc/91/47/88/431914788.db2.gz KSXOVUMSJICXDJ-KBXCAEBGSA-N 0 1 310.401 3.428 10 30 DGEEMN COc1ccc(OC)c([C@@H](C)NCc2cc(C#N)cs2)c1 ZINC000093492163 431916490 /nfs/dbraw/zinc/91/64/90/431916490.db2.gz OFNBAEYILYGXCL-LLVKDONJSA-N 0 1 302.399 3.488 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)Nc1nc(-c2ccccc2OC)n[nH]1 ZINC000184533612 432403837 /nfs/dbraw/zinc/40/38/37/432403837.db2.gz LICCCWCKUGFUEB-LLVKDONJSA-N 0 1 300.362 3.021 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CCC[C@@H](c2nc(C)cs2)C1 ZINC000195329939 432619237 /nfs/dbraw/zinc/61/92/37/432619237.db2.gz HEHMKTFRZRNTJO-OAHLLOKOSA-N 0 1 321.490 3.056 10 30 DGEEMN O[C@]12CCCC[C@@H]1C[N@@H+](CC#Cc1ccc(Cl)cc1)CC2 ZINC000160583056 432729797 /nfs/dbraw/zinc/72/97/97/432729797.db2.gz XGIGOGZCNRTDIX-AEFFLSMTSA-N 0 1 303.833 3.319 10 30 DGEEMN O[C@@]12CCCC[C@@H]1C[N@@H+](CC#Cc1ccc(Cl)cc1)CC2 ZINC000160582934 432729834 /nfs/dbraw/zinc/72/98/34/432729834.db2.gz XGIGOGZCNRTDIX-SJLPKXTDSA-N 0 1 303.833 3.319 10 30 DGEEMN C=CC[C@H](CC)NC(=O)c1cc(Br)cc2nc[nH]c21 ZINC000337565547 433245016 /nfs/dbraw/zinc/24/50/16/433245016.db2.gz QDBFKMHOLAFGMF-JTQLQIEISA-N 0 1 322.206 3.410 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@@H](C)OC2(CCOCC2)C1 ZINC000448370493 433399875 /nfs/dbraw/zinc/39/98/75/433399875.db2.gz IPLCKAZTSYDGJS-MRXNPFEDSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](C)O[C@]2(CCO[C@H]2C)C1 ZINC000448368594 433400299 /nfs/dbraw/zinc/40/02/99/433400299.db2.gz WSUSYGHBZLLREA-TXPKVOOTSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCOc1ccc(CN2C[C@H](C)O[C@@]3(CCO[C@H]3C)C2)cc1 ZINC000448377197 433403152 /nfs/dbraw/zinc/40/31/52/433403152.db2.gz RGWQWYGVLKCYBN-BXWFABGCSA-N 0 1 317.429 3.020 10 30 DGEEMN CN1CC[C@@H](Nc2ncccc2C#N)[C@H]1c1ccc(Cl)cc1 ZINC000301872344 433771344 /nfs/dbraw/zinc/77/13/44/433771344.db2.gz KUZWIONXCBAHHN-HZPDHXFCSA-N 0 1 312.804 3.464 10 30 DGEEMN C[C@H](N[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(C#N)cc1F ZINC000358560224 434394525 /nfs/dbraw/zinc/39/45/25/434394525.db2.gz QJUGEUHUVDFRFU-ZFWWWQNUSA-N 0 1 323.371 3.153 10 30 DGEEMN C=C(C)COc1cc(CN2CC3(C2)CCOCC3)ccc1OC ZINC000459619324 434633681 /nfs/dbraw/zinc/63/36/81/434633681.db2.gz LUSPQQHDUFGVRF-UHFFFAOYSA-N 0 1 317.429 3.263 10 30 DGEEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1NCc1ccc(Br)cc1C#N ZINC000528761540 435028728 /nfs/dbraw/zinc/02/87/28/435028728.db2.gz ZBVPJKVSVQVLIC-RSQPEXBXSA-N 0 1 323.234 3.222 10 30 DGEEMN C=CCOc1ccc(C[N@@H+]2CC[C@@H](C)[C@@H](C(=O)[O-])C2)cc1Cl ZINC000574518423 434985076 /nfs/dbraw/zinc/98/50/76/434985076.db2.gz GXRURDJONIEQIG-OCCSQVGLSA-N 0 1 323.820 3.447 10 30 DGEEMN C=C[C@@H]1OCC[C@H]1CNC(=O)c1c(O)cc(Cl)cc1Cl ZINC000567694972 435345522 /nfs/dbraw/zinc/34/55/22/435345522.db2.gz LBDCKPLEBJJNCR-UFBFGSQYSA-N 0 1 316.184 3.020 10 30 DGEEMN N#Cc1cc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)ccc1Cl ZINC000540467810 435601604 /nfs/dbraw/zinc/60/16/04/435601604.db2.gz WHJONDPFUINPJL-UHFFFAOYSA-N 0 1 323.743 3.249 10 30 DGEEMN CC[C@@H](NCCC(=O)Nc1sccc1C#N)c1nccs1 ZINC000185084539 323380590 /nfs/dbraw/zinc/38/05/90/323380590.db2.gz UODYQKBDPSFULZ-LLVKDONJSA-N 0 1 320.443 3.146 10 30 DGEEMN C=CC1CCN([C@@H](C)C(=O)Nc2ccc(-c3c[nH]cn3)cc2)CC1 ZINC000560406625 332337807 /nfs/dbraw/zinc/33/78/07/332337807.db2.gz GXGLQUUOXNMNKH-AWEZNQCLSA-N 0 1 324.428 3.302 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)NC[C@H](c1cccc(OC)c1)N(C)C ZINC000185030006 335108238 /nfs/dbraw/zinc/10/82/38/335108238.db2.gz LDHYRAORZANUBA-WMLDXEAASA-N 0 1 304.434 3.016 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(C)[C@@H](C)[C@@H]1C ZINC000505038681 340159664 /nfs/dbraw/zinc/15/96/64/340159664.db2.gz LAYJDZRFQAMSCS-GJZGRUSLSA-N 0 1 301.434 3.362 10 30 DGEEMN C=C(C)[C@@H](Cc1nc(-c2cc3nc[nH]c3c(C)c2)no1)OCC ZINC000544986486 341102958 /nfs/dbraw/zinc/10/29/58/341102958.db2.gz RBOYHPGBLNEVEJ-CQSZACIVSA-N 0 1 312.373 3.445 10 30 DGEEMN COc1ccc(C#N)cc1CN1CCC[C@H](c2nccs2)C1 ZINC000157964515 523522453 /nfs/dbraw/zinc/52/24/53/523522453.db2.gz MBDWBCDQVNGTNE-AWEZNQCLSA-N 0 1 313.426 3.403 10 30 DGEEMN N#C[C@H](NC(=O)c1cc(Cl)c2ccccc2c1O)C1CC1 ZINC000179556022 534747165 /nfs/dbraw/zinc/74/71/65/534747165.db2.gz KQMFSMSIJRXQNT-AWEZNQCLSA-N 0 1 300.745 3.231 10 30 DGEEMN C=C(C)CCN(CCO)Cc1cc(Br)ccc1F ZINC000352024525 526440633 /nfs/dbraw/zinc/44/06/33/526440633.db2.gz HLCOWDXMMLNJBV-UHFFFAOYSA-N 0 1 316.214 3.349 10 30 DGEEMN C=CCNC(=O)[C@@H](C)N1CCC([C@H](F)c2ccccc2F)CC1 ZINC000352542980 526621655 /nfs/dbraw/zinc/62/16/55/526621655.db2.gz ASJWEJPMSNLXCE-DYVFJYSZSA-N 0 1 322.399 3.239 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)Nc1ccccc1CN1CCC(O)CC1 ZINC000184922636 526703129 /nfs/dbraw/zinc/70/31/29/526703129.db2.gz DBEJWXVMLDRBDL-OAHLLOKOSA-N 0 1 316.445 3.184 10 30 DGEEMN C=CCOc1ccc(CNc2cnccc2-n2cccn2)cc1 ZINC000348131336 526891641 /nfs/dbraw/zinc/89/16/41/526891641.db2.gz PGPKZTPUBZSTRM-UHFFFAOYSA-N 0 1 306.369 3.444 10 30 DGEEMN C=CCC(C)(C)CNC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000432362486 527008928 /nfs/dbraw/zinc/00/89/28/527008928.db2.gz LULJJMQSYFXQFJ-UHFFFAOYSA-N 0 1 300.406 3.273 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N[C@@H]1CCc2nc[nH]c2C1 ZINC000353655338 527508509 /nfs/dbraw/zinc/50/85/09/527508509.db2.gz GQXNTUYGSPBVGJ-CQSZACIVSA-N 0 1 310.401 3.207 10 30 DGEEMN C=CCN(CC1CCCCC1)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000134337790 527597119 /nfs/dbraw/zinc/59/71/19/527597119.db2.gz CDEWIDVEYNCERG-HNNXBMFYSA-N 0 1 301.434 3.425 10 30 DGEEMN C=CCN(CC1CCCCC1)C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000134337768 527597559 /nfs/dbraw/zinc/59/75/59/527597559.db2.gz CDEWIDVEYNCERG-OAHLLOKOSA-N 0 1 301.434 3.425 10 30 DGEEMN Brc1ccc(NN=C2CCOc3ccccc32)nc1 ZINC000727265173 576115375 /nfs/dbraw/zinc/11/53/75/576115375.db2.gz KLCFUZLXIAQGEI-UHFFFAOYSA-N 0 1 318.174 3.443 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000255044854 655571969 /nfs/dbraw/zinc/57/19/69/655571969.db2.gz JOYXHPUWDBXATE-QUCGXOGASA-N 0 1 303.774 3.390 10 30 DGEEMN Cc1csc([C@@H](C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000255044854 655571971 /nfs/dbraw/zinc/57/19/71/655571971.db2.gz JOYXHPUWDBXATE-QUCGXOGASA-N 0 1 303.774 3.390 10 30 DGEEMN Cc1ccc(C(=O)/C=C\c2cnc3ccc(C#N)cn23)c(O)c1 ZINC000255657440 655886040 /nfs/dbraw/zinc/88/60/40/655886040.db2.gz OCGVFDJEMFXJAR-XQRVVYSFSA-N 0 1 303.321 3.116 10 30 DGEEMN COc1ccc(F)cc1CNCc1ccc(O[C@@H](C)C#N)cc1 ZINC000189200306 661968585 /nfs/dbraw/zinc/96/85/85/661968585.db2.gz CRSJRWHFYBLYSM-ZDUSSCGKSA-N 0 1 314.360 3.415 10 30 DGEEMN COc1cnccc1[C@H](C)NCc1ccc(N(C)CCC#N)cc1 ZINC000189561427 661981684 /nfs/dbraw/zinc/98/16/84/661981684.db2.gz HCLXUYLCMKMVLU-HNNXBMFYSA-N 0 1 324.428 3.291 10 30 DGEEMN COc1cnccc1[C@@H](C)NCc1ccc(N(C)CCC#N)cc1 ZINC000189561446 661981912 /nfs/dbraw/zinc/98/19/12/661981912.db2.gz HCLXUYLCMKMVLU-OAHLLOKOSA-N 0 1 324.428 3.291 10 30 DGEEMN C=CC[C@@H](CO)NCc1cccc(Cl)c1Br ZINC000719476844 662288906 /nfs/dbraw/zinc/28/89/06/662288906.db2.gz HSLFRWSMKVEUEJ-JTQLQIEISA-N 0 1 304.615 3.129 10 30 DGEEMN C=CC[N@@H+](CC(=O)[O-])Cc1ccc(C)c(Br)c1C ZINC000719567231 662292665 /nfs/dbraw/zinc/29/26/65/662292665.db2.gz WSBLZDRYDHLQGG-UHFFFAOYSA-N 0 1 312.207 3.139 10 30 DGEEMN C#CCN(CCCS(=O)(=O)c1ccc(C)cc1)C1CCCC1 ZINC000091591351 662309304 /nfs/dbraw/zinc/30/93/04/662309304.db2.gz DXGTZTKXSDUJAY-UHFFFAOYSA-N 0 1 319.470 3.037 10 30 DGEEMN C#CCN1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000387973740 685186851 /nfs/dbraw/zinc/18/68/51/685186851.db2.gz MJOQCXGPWKFZRF-UHFFFAOYSA-N 0 1 307.319 3.087 10 30 DGEEMN C[C@@H]1CN(Cc2ccc(C#N)c(F)c2)CCN1Cc1ccccc1 ZINC000404077471 1199533907 /nfs/dbraw/zinc/53/39/07/1199533907.db2.gz NTOVOGROKUCDOW-MRXNPFEDSA-N 0 1 323.415 3.404 10 30 DGEEMN C=CCOc1ccc(CN[C@@H](C)c2cn(C)nc2C)cc1OC ZINC000237174595 1202653012 /nfs/dbraw/zinc/65/30/12/1202653012.db2.gz MXPATGSKRWHXKS-ZDUSSCGKSA-N 0 1 315.417 3.153 10 30 DGEEMN CC(=NNc1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000005370610 181234921 /nfs/dbraw/zinc/23/49/21/181234921.db2.gz RTUJNMNBYUSXIH-XNTDXEJSSA-N 0 1 300.274 3.339 10 30 DGEEMN Cc1cccc(NC[C@@H]2CCN(c3nc(C)cc(C)c3C#N)C2)n1 ZINC000171365594 432127527 /nfs/dbraw/zinc/12/75/27/432127527.db2.gz DSLCDQFNWJOSPB-INIZCTEOSA-N 0 1 321.428 3.212 10 30 DGEEMN O=C1C[C@@H](c2cccs2)CC2=N[C@H]3CCCC[C@@H]3NC=C12 ZINC000017025029 182068347 /nfs/dbraw/zinc/06/83/47/182068347.db2.gz IWJDCNMNLSHXAS-UBHSHLNASA-N 0 1 300.427 3.434 10 30 DGEEMN COc1ccc(C#N)cc1CN1CCC(OCC(C)C)CC1 ZINC000178919783 533268333 /nfs/dbraw/zinc/26/83/33/533268333.db2.gz MGVLIGCEIFREGH-UHFFFAOYSA-N 0 1 302.418 3.204 10 30 DGEEMN C[C@H](NCc1ccc(C#N)cc1F)c1ccccc1-n1ccnn1 ZINC000586789916 400157787 /nfs/dbraw/zinc/15/77/87/400157787.db2.gz PIWGDXNMKFPOKR-ZDUSSCGKSA-N 0 1 321.359 3.129 10 30 DGEEMN C=C(C)COc1cc(C[N@@H+](C)[C@H](CO)CC(C)C)ccc1OC ZINC000579892910 400343885 /nfs/dbraw/zinc/34/38/85/400343885.db2.gz JSIHNHHKYUUXDB-KRWDZBQOSA-N 0 1 321.461 3.489 10 30 DGEEMN C=CC[C@H]1N(C(=O)[C@@H]2CCc3[nH]cnc3C2)CCCC1(C)C ZINC000614054930 400831936 /nfs/dbraw/zinc/83/19/36/400831936.db2.gz IACIMMUFEZCNJH-CZUORRHYSA-N 0 1 301.434 3.108 10 30 DGEEMN N#Cc1ccc(CNCc2cnc(-c3ccccc3)[nH]2)c(F)c1 ZINC000175992900 400869507 /nfs/dbraw/zinc/86/95/07/400869507.db2.gz TYQUIPAZWZRAPR-UHFFFAOYSA-N 0 1 306.344 3.377 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(-c2cccc(OC)c2)[nH]n1 ZINC000620306915 401052711 /nfs/dbraw/zinc/05/27/11/401052711.db2.gz SIZVWHAITXHDIX-GASCZTMLSA-N 0 1 323.396 3.409 10 30 DGEEMN C=CC[C@@H]1CCC[N@H+](Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000594734363 401164752 /nfs/dbraw/zinc/16/47/52/401164752.db2.gz YKXBUDLWGYNDLY-GFCCVEGCSA-N 0 1 304.346 3.081 10 30 DGEEMN C=CC[C@@H]1CCN(Cc2nc(-c3ccc(C)c(OC)c3)no2)C1 ZINC000625703393 401187787 /nfs/dbraw/zinc/18/77/87/401187787.db2.gz KPTMLBIVZSSHAQ-CQSZACIVSA-N 0 1 313.401 3.452 10 30 DGEEMN C=CC[C@@H]1CCN(Cc2cc(OC)ncc2Br)C1 ZINC000625705646 401188208 /nfs/dbraw/zinc/18/82/08/401188208.db2.gz SAFOBNLFDWLCEA-LLVKDONJSA-N 0 1 311.223 3.251 10 30 DGEEMN C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc2c1=O ZINC000622134760 401350676 /nfs/dbraw/zinc/35/06/76/401350676.db2.gz NILHNKMRPOQNFS-CJNGLKHVSA-N 0 1 310.397 3.393 10 30 DGEEMN C=CCOc1c(Cl)cc(CN(C)[C@H]2CCOC2)cc1OC ZINC000628163600 401540164 /nfs/dbraw/zinc/54/01/64/401540164.db2.gz KICDUCXSNGUEMR-ZDUSSCGKSA-N 0 1 311.809 3.134 10 30 DGEEMN C=CC[C@@H]1CC[N@H+](Cc2oc(-c3ccccc3)nc2C(=O)[O-])C1 ZINC000629366482 401680416 /nfs/dbraw/zinc/68/04/16/401680416.db2.gz OEDLMLNVYMLVQM-CYBMUJFWSA-N 0 1 312.369 3.438 10 30 DGEEMN Cc1ccc(NC[C@H](C)N2CCc3sccc3C2)nc1C#N ZINC000302609497 230317716 /nfs/dbraw/zinc/31/77/16/230317716.db2.gz DTWVBVQGHSTYPE-ZDUSSCGKSA-N 0 1 312.442 3.182 10 30 DGEEMN C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1nccc(C)n1 ZINC000072428781 431334648 /nfs/dbraw/zinc/33/46/48/431334648.db2.gz AYBHYTVCDXATOP-QGZVFWFLSA-N 0 1 312.417 3.026 10 30 DGEEMN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1nccc(C)n1 ZINC000072428781 431334653 /nfs/dbraw/zinc/33/46/53/431334653.db2.gz AYBHYTVCDXATOP-QGZVFWFLSA-N 0 1 312.417 3.026 10 30 DGEEMN C=CCCC[N@H+](C)[C@@H](C)C(=O)N[C@H](C)c1ccccc1OC ZINC000076737851 431560044 /nfs/dbraw/zinc/56/00/44/431560044.db2.gz OZVBIODKITZPGG-CABCVRRESA-N 0 1 304.434 3.159 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000076736926 431561971 /nfs/dbraw/zinc/56/19/71/431561971.db2.gz NLFYAQWAHBSDSX-UHFFFAOYSA-N 0 1 311.769 3.085 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000076736926 431561974 /nfs/dbraw/zinc/56/19/74/431561974.db2.gz NLFYAQWAHBSDSX-UHFFFAOYSA-N 0 1 311.769 3.085 10 30 DGEEMN Cc1nccn1-c1ccc([C@@H](C)NCc2ccc(C#N)o2)cc1 ZINC000086279400 431844468 /nfs/dbraw/zinc/84/44/68/431844468.db2.gz HEIPUXONKGSMSI-CYBMUJFWSA-N 0 1 306.369 3.496 10 30 DGEEMN Cn1cc(CNCc2ccc(-c3ccccc3C#N)cc2)cn1 ZINC000091068140 431901303 /nfs/dbraw/zinc/90/13/03/431901303.db2.gz CQNNBRVWWALEJB-UHFFFAOYSA-N 0 1 302.381 3.249 10 30 DGEEMN N#C[C@@H](C(=O)c1ccn(-c2cccc(Cl)c2)n1)c1ccccn1 ZINC000125477797 431927010 /nfs/dbraw/zinc/92/70/10/431927010.db2.gz YSBVXEDNTSWQCG-CQSZACIVSA-N 0 1 322.755 3.411 10 30 DGEEMN N#CC(C(=O)c1ccn(-c2cccc(Cl)c2)n1)c1ccccn1 ZINC000125477797 431927012 /nfs/dbraw/zinc/92/70/12/431927012.db2.gz YSBVXEDNTSWQCG-CQSZACIVSA-N 0 1 322.755 3.411 10 30 DGEEMN COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(C#N)cc1C ZINC000249146241 432341141 /nfs/dbraw/zinc/34/11/41/432341141.db2.gz UDRGYVRDUXZGDJ-JQHSSLGASA-N 0 1 312.413 3.173 10 30 DGEEMN Cc1nc([C@@H](N[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)n[nH]1 ZINC000154164453 432478173 /nfs/dbraw/zinc/47/81/73/432478173.db2.gz BIRPHNZJDVEHCG-UGSOOPFHSA-N 0 1 317.396 3.425 10 30 DGEEMN COc1ccc(C#N)cc1CN1CCC[C@@H]1c1c(C)nn(C)c1C ZINC000160001342 432702247 /nfs/dbraw/zinc/70/22/47/432702247.db2.gz PIFMXHZHMRQYNA-QGZVFWFLSA-N 0 1 324.428 3.254 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000245808262 432864497 /nfs/dbraw/zinc/86/44/97/432864497.db2.gz YYHHSDAXIXILPA-KDOFPFPSSA-N 0 1 310.401 3.048 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CC[C@](C)(c2ccccc2)C1 ZINC000446736445 433096609 /nfs/dbraw/zinc/09/66/09/433096609.db2.gz ULNVAUJJURYTGU-IBGZPJMESA-N 0 1 300.446 3.075 10 30 DGEEMN C=CCCCNC(=O)NC1CCN(Cc2ccc(F)cc2)CC1 ZINC000447980678 433337601 /nfs/dbraw/zinc/33/76/01/433337601.db2.gz WVKBANBCQJBQRT-UHFFFAOYSA-N 0 1 319.424 3.056 10 30 DGEEMN CN1CC[C@H](Nc2ncccc2C#N)[C@H]1c1ccc(Cl)cc1 ZINC000301872348 433769129 /nfs/dbraw/zinc/76/91/29/433769129.db2.gz KUZWIONXCBAHHN-JKSUJKDBSA-N 0 1 312.804 3.464 10 30 DGEEMN Cn1nccc1[C@H]1CCCCN1CCCOc1ccc(C#N)cc1 ZINC000377197706 433851469 /nfs/dbraw/zinc/85/14/69/433851469.db2.gz RHOJSZNTUUYCNQ-LJQANCHMSA-N 0 1 324.428 3.288 10 30 DGEEMN CN(C)[C@H](CNC(=O)C[C@H]1CCCCNC1=O)c1cccs1 ZINC000328799668 434312116 /nfs/dbraw/zinc/31/21/16/434312116.db2.gz XUOQAYHJURNQFV-CHWSQXEVSA-N 0 1 323.462 3.454 10 30 DGEEMN CC1(C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)CCCCCC1 ZINC000329211841 434373024 /nfs/dbraw/zinc/37/30/24/434373024.db2.gz ZMJDNUPPRSAMPE-HNNXBMFYSA-N 0 1 319.453 3.017 10 30 DGEEMN C[C@@H](NCc1cccc(-n2cncn2)c1)c1ccc(C#N)cc1F ZINC000358556367 434396635 /nfs/dbraw/zinc/39/66/35/434396635.db2.gz AUSRXFLJBOXACP-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN C[C@@H](NCc1cccnc1-n1cccn1)c1ccc(C#N)cc1F ZINC000358567822 434399762 /nfs/dbraw/zinc/39/97/62/434399762.db2.gz JUSJQDQXHWLFPI-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN C=CCN(CCC#N)C(=O)c1cc(-c2ccc(C)cc2C)[nH]n1 ZINC000359440519 434419213 /nfs/dbraw/zinc/41/92/13/434419213.db2.gz NQQIHSBKZYNONM-UHFFFAOYSA-N 0 1 308.385 3.235 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)N[C@H]1CCc2nc[nH]c2C1 ZINC000329539889 434428344 /nfs/dbraw/zinc/42/83/44/434428344.db2.gz CQQYSBIVTNPJMZ-HLPPOEQASA-N 0 1 318.465 3.231 10 30 DGEEMN C[C@@H]1[C@@H](C)[N@@H+](C)CCN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000408148053 434546441 /nfs/dbraw/zinc/54/64/41/434546441.db2.gz KERKPBVLMXOBFN-ZIAGYGMSSA-N 0 1 314.433 3.044 10 30 DGEEMN C[C@@H]1[C@@H](C)N(C(=O)Nc2ccc(C(C)(C)C#N)cc2)CCN1C ZINC000408148053 434546452 /nfs/dbraw/zinc/54/64/52/434546452.db2.gz KERKPBVLMXOBFN-ZIAGYGMSSA-N 0 1 314.433 3.044 10 30 DGEEMN C=CC[C@@H](CC)NC(=O)c1n[nH]c2ccc(Br)cc21 ZINC000410129630 434633564 /nfs/dbraw/zinc/63/35/64/434633564.db2.gz GEFKTMQYKSOSJM-SNVBAGLBSA-N 0 1 322.206 3.410 10 30 DGEEMN C=C1CCN(C[C@@H](O)COc2c(Cl)cccc2Cl)CC1 ZINC000517468767 435594801 /nfs/dbraw/zinc/59/48/01/435594801.db2.gz XPKUCIWHRBZIAD-GFCCVEGCSA-N 0 1 316.228 3.385 10 30 DGEEMN C=CCCCCCNC(=O)NC[C@@H](c1ccsc1)N(C)C ZINC000519638323 435695989 /nfs/dbraw/zinc/69/59/89/435695989.db2.gz AZSAIMAUNLQTIS-HNNXBMFYSA-N 0 1 309.479 3.396 10 30 DGEEMN C=CCN(CC=C)C(=O)CN(C)[C@@H](C)Cc1ccc(C)cc1 ZINC000303753539 334330189 /nfs/dbraw/zinc/33/01/89/334330189.db2.gz MJWYJFKWRHSDTF-KRWDZBQOSA-N 0 1 300.446 3.058 10 30 DGEEMN Cc1cc(C)n2c(CN[C@@H](CCC#N)c3ccccc3)cnc2n1 ZINC000130389848 341020554 /nfs/dbraw/zinc/02/05/54/341020554.db2.gz VAJMQEZYLJGLQS-SFHVURJKSA-N 0 1 319.412 3.481 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)NC[C@H](c1ccc(C)o1)N1CCCC1 ZINC000185396481 526699555 /nfs/dbraw/zinc/69/95/55/526699555.db2.gz ITFJLQKQOLKZDU-GDBMZVCRSA-N 0 1 304.434 3.443 10 30 DGEEMN C=CCOc1ccc(CN2CCO[C@@H]3CC[C@H](OC)C[C@@H]32)cc1 ZINC000355152123 526869598 /nfs/dbraw/zinc/86/95/98/526869598.db2.gz SLUMQJVXUJQHFN-GBESFXJTSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CC[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2[nH]ncc21 ZINC000412848859 527221555 /nfs/dbraw/zinc/22/15/55/527221555.db2.gz ZIWPYHGCRHTHDK-CVEARBPZSA-N 0 1 309.413 3.133 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2c(F)cccc2F)CC1 ZINC000340940524 527274316 /nfs/dbraw/zinc/27/43/16/527274316.db2.gz ONDAFSIECJTOQS-AWEZNQCLSA-N 0 1 322.399 3.467 10 30 DGEEMN C=CCn1c(C)cc(C(=O)CN(C(C)C)C2CCOCC2)c1C ZINC000177653674 527292291 /nfs/dbraw/zinc/29/22/91/527292291.db2.gz GNRIACYOTDYNMP-UHFFFAOYSA-N 0 1 318.461 3.363 10 30 DGEEMN C=CCN1C(=O)N=NC1SCc1csc(C(C)(C)C)n1 ZINC000348133680 527333691 /nfs/dbraw/zinc/33/36/91/527333691.db2.gz XPJAJKSSACVNNN-UHFFFAOYSA-N 0 1 310.448 3.216 10 30 DGEEMN C=CCC[C@H](C(=O)N[C@@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000358163117 527463269 /nfs/dbraw/zinc/46/32/69/527463269.db2.gz IBEARHRKWHJZIW-CVEARBPZSA-N 0 1 309.413 3.133 10 30 DGEEMN C=C[C@H]1CCCCN1C(=O)[C@@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000357156340 527603630 /nfs/dbraw/zinc/60/36/30/527603630.db2.gz ZFRDYNKULHXQPN-KGLIPLIRSA-N 0 1 301.434 3.205 10 30 DGEEMN C=CCN(CC=C)C(=O)CN1CCC(F)(c2ccccc2)CC1 ZINC000434500155 527607934 /nfs/dbraw/zinc/60/79/34/527607934.db2.gz AQBUPPBNPQYUNE-UHFFFAOYSA-N 0 1 316.420 3.148 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@H](C)N1CCC(C)=C(c2ccco2)C1 ZINC000338341890 527631539 /nfs/dbraw/zinc/63/15/39/527631539.db2.gz LIIYBNUZHKEWDX-INIZCTEOSA-N 0 1 314.429 3.348 10 30 DGEEMN CCN(Cc1nc2ccc(Br)cc2[nH]1)C[C@@H](C)C#N ZINC000184959456 528887863 /nfs/dbraw/zinc/88/78/63/528887863.db2.gz AREAHFMLFHNPQY-JTQLQIEISA-N 0 1 321.222 3.307 10 30 DGEEMN C=C(C)COCCNc1nccc2cc(OC)c(OC)cc21 ZINC000320276139 546467079 /nfs/dbraw/zinc/46/70/79/546467079.db2.gz MEMCWSLGYMIIHX-UHFFFAOYSA-N 0 1 302.374 3.257 10 30 DGEEMN C=CCOCCN[C@@H](C)c1ccc(F)cc1Br ZINC000384039344 546742357 /nfs/dbraw/zinc/74/23/57/546742357.db2.gz QBTSYFKFNBIQME-JTQLQIEISA-N 0 1 302.187 3.441 10 30 DGEEMN Cc1ccc([N-]N=C2C(=O)Nc3c2c(Cl)ccc3C)[nH+]c1 ZINC000727259747 576116313 /nfs/dbraw/zinc/11/63/13/576116313.db2.gz LZOOUVOBRIGFLU-UHFFFAOYSA-N 0 1 300.749 3.120 10 30 DGEEMN C#CCOc1ccc(CN=Nc2ccc(C)cn2)cc1OCC ZINC000727260213 576116794 /nfs/dbraw/zinc/11/67/94/576116794.db2.gz SJMSTJWOLOGAGA-UHFFFAOYSA-N 0 1 309.369 3.247 10 30 DGEEMN O=C(/C=C\c1c(Cl)nc2sccn12)c1ccc(O)cc1O ZINC000255165896 655618716 /nfs/dbraw/zinc/61/87/16/655618716.db2.gz UAWOGCJWEKAIBC-ARJAWSKDSA-N 0 1 320.757 3.357 10 30 DGEEMN C=CCOc1ccccc1CNCc1ccnc(-n2ccnc2)c1 ZINC000236677396 656113980 /nfs/dbraw/zinc/11/39/80/656113980.db2.gz AGZNFPSZLVDIKD-UHFFFAOYSA-N 0 1 320.396 3.122 10 30 DGEEMN C#CC[C@H](COC)NCc1ccc(Cl)cc1Br ZINC000716937252 661234349 /nfs/dbraw/zinc/23/43/49/661234349.db2.gz UOFXEOMKNIENIK-GFCCVEGCSA-N 0 1 316.626 3.230 10 30 DGEEMN CCCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000246677073 662270699 /nfs/dbraw/zinc/27/06/99/662270699.db2.gz ZDTYDIAKRHHIFK-HRCADAONSA-N 0 1 304.434 3.218 10 30 DGEEMN C=CCOCCNCc1cccc(Cl)c1Br ZINC000719460695 1104924911 /nfs/dbraw/zinc/92/49/11/1104924911.db2.gz JNDMPJHDNYXCJD-UHFFFAOYSA-N 0 1 304.615 3.395 10 30 DGEEMN C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CCCSCC1 ZINC000089983317 185274070 /nfs/dbraw/zinc/27/40/70/185274070.db2.gz DWGPAJZSLVVHEZ-CQSZACIVSA-N 0 1 324.515 3.090 10 30 DGEEMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000005070900 181201090 /nfs/dbraw/zinc/20/10/90/181201090.db2.gz DFPRJFHWJZDJFP-RGVLZGJSSA-N 0 1 308.341 3.170 10 30 DGEEMN COc1ccc([C@@H](C)NCc2ccc(C#N)s2)cc1OC ZINC000135682994 432132497 /nfs/dbraw/zinc/13/24/97/432132497.db2.gz IRCCWRMJZBNWPY-LLVKDONJSA-N 0 1 302.399 3.488 10 30 DGEEMN Cc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1cccnc1 ZINC000328626328 400182788 /nfs/dbraw/zinc/18/27/88/400182788.db2.gz LOHWMQQGZHXNQQ-NSHDSACASA-N 0 1 302.403 3.293 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(-c2ccccc2O)[nH]n1 ZINC000630017145 401158230 /nfs/dbraw/zinc/15/82/30/401158230.db2.gz MPYYLPJNFLMAEN-BETUJISGSA-N 0 1 309.369 3.106 10 30 DGEEMN C=CCN(CCC(=O)OC(C)(C)C)Cc1cccc([N+](=O)[O-])c1 ZINC000063381132 401189471 /nfs/dbraw/zinc/18/94/71/401189471.db2.gz GAJLTCNQAYVIOJ-UHFFFAOYSA-N 0 1 320.389 3.315 10 30 DGEEMN C=CCOc1cccc(C[NH2+][C@@H](C)c2nc(C(=O)[O-])cs2)c1 ZINC000630464316 401274279 /nfs/dbraw/zinc/27/42/79/401274279.db2.gz KAORIOKYDKZSDW-NSHDSACASA-N 0 1 318.398 3.257 10 30 DGEEMN CN1CC[C@H](Nc2ccc(C#N)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000089652045 401234609 /nfs/dbraw/zinc/23/46/09/401234609.db2.gz KYCUJCGSHAPASR-RDJZCZTQSA-N 0 1 312.804 3.464 10 30 DGEEMN C=CC[C@@H]1CC[N@H+](Cc2nc3cc(C(=O)[O-])ccc3n2CC)C1 ZINC000629366648 401680885 /nfs/dbraw/zinc/68/08/85/401680885.db2.gz RBQCKQIOPIRGRU-CYBMUJFWSA-N 0 1 313.401 3.152 10 30 DGEEMN COc1ccc(CN[C@@H]2CCOc3c(C)cccc32)cc1C#N ZINC000188872285 165141060 /nfs/dbraw/zinc/14/10/60/165141060.db2.gz YEGZWMDQGYWRJC-QGZVFWFLSA-N 0 1 308.381 3.489 10 30 DGEEMN COCc1ccsc1C(=O)C(C#N)c1nc2ccccc2[nH]1 ZINC000181392209 228361403 /nfs/dbraw/zinc/36/14/03/228361403.db2.gz BDKMHJINLLBPQY-NSHDSACASA-N 0 1 311.366 3.261 10 30 DGEEMN COc1cccc([C@H](C)N2CCN(c3ccccc3C#N)CC2)c1 ZINC000103462613 269795415 /nfs/dbraw/zinc/79/54/15/269795415.db2.gz YTJKUVDCKLIHFA-INIZCTEOSA-N 0 1 321.424 3.450 10 30 DGEEMN C=C(Br)CN[C@@H]1CCN(C)[C@H]1c1ccc(F)cc1 ZINC000368065723 275737353 /nfs/dbraw/zinc/73/73/53/275737353.db2.gz UUIRGWWMTKBLQP-KGLIPLIRSA-N 0 1 313.214 3.069 10 30 DGEEMN C=CCN(CC=C)C(=O)[C@@H](C)N[C@H](C)c1ccc(F)c(F)c1 ZINC000073716804 431377691 /nfs/dbraw/zinc/37/76/91/431377691.db2.gz XZJFQRBLFPZRCY-CHWSQXEVSA-N 0 1 308.372 3.205 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@@H](C)c1ccc(OC)c(F)c1 ZINC000078691277 431696790 /nfs/dbraw/zinc/69/67/90/431696790.db2.gz LGJHRCJLIYIEBI-KBPBESRZSA-N 0 1 322.424 3.298 10 30 DGEEMN N#Cc1cc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)ccc1F ZINC000078728316 431701591 /nfs/dbraw/zinc/70/15/91/431701591.db2.gz CAGWGTCAEQEPJM-UHFFFAOYSA-N 0 1 324.290 3.479 10 30 DGEEMN CCCCN(C)C(=O)C1CCN(CC#Cc2ccccc2)CC1 ZINC000191951738 432317796 /nfs/dbraw/zinc/31/77/96/432317796.db2.gz HAOHFFZNTBDRFA-UHFFFAOYSA-N 0 1 312.457 3.009 10 30 DGEEMN C=CCN(C(=O)c1[nH]nc2ccc(Br)cc21)C1CC1 ZINC000271436093 432396140 /nfs/dbraw/zinc/39/61/40/432396140.db2.gz BYFMWCGKLHYZLL-UHFFFAOYSA-N 0 1 320.190 3.116 10 30 DGEEMN CN(CC#Cc1ccc(OC(F)(F)F)cc1)C[C@@H]1CCCO1 ZINC000156230847 432591292 /nfs/dbraw/zinc/59/12/92/432591292.db2.gz MVICZJRQGQLIPP-HNNXBMFYSA-N 0 1 313.319 3.048 10 30 DGEEMN Cc1[nH]nc2cc(NC(=O)C3(c4ccc(C#N)cc4)CC3)ccc12 ZINC000188988138 432756813 /nfs/dbraw/zinc/75/68/13/432756813.db2.gz LNLJTLAOXFYDAH-UHFFFAOYSA-N 0 1 316.364 3.413 10 30 DGEEMN CCSc1cc(CNCc2cnc3ccc(C#N)cn23)ccn1 ZINC000189594335 432802437 /nfs/dbraw/zinc/80/24/37/432802437.db2.gz VIOBKWQZAYXZIL-UHFFFAOYSA-N 0 1 323.425 3.003 10 30 DGEEMN C=CC[C@@H]1N(C(=O)[C@@H]2CCCc3[nH]ncc32)CCCC1(C)C ZINC000278387580 432893609 /nfs/dbraw/zinc/89/36/09/432893609.db2.gz JPSDZHNAMSVRJQ-CJNGLKHVSA-N 0 1 301.434 3.423 10 30 DGEEMN COc1cc(CN2CC[C@@H](O)c3ccccc3C2)ccc1C#N ZINC000374219671 433180101 /nfs/dbraw/zinc/18/01/01/433180101.db2.gz XWYCSQCTMBOJTK-GOSISDBHSA-N 0 1 308.381 3.006 10 30 DGEEMN C=CCN1CC[C@H](N2CCCC[C@@H]2c2ccc(F)cc2)C1=O ZINC000337194557 433215659 /nfs/dbraw/zinc/21/56/59/433215659.db2.gz VKOQCXYDBBYYKN-SJORKVTESA-N 0 1 302.393 3.140 10 30 DGEEMN Cc1cc(NCc2ccc(CN(C)C)c(F)c2)c(C#N)c(C)n1 ZINC000301848679 433758641 /nfs/dbraw/zinc/75/86/41/433758641.db2.gz ABXUYWARLIXSKO-UHFFFAOYSA-N 0 1 312.392 3.383 10 30 DGEEMN C=CCCCN(C)C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1 ZINC000295072841 434182393 /nfs/dbraw/zinc/18/23/93/434182393.db2.gz UZTBNIXUFMFXJK-UHFFFAOYSA-N 0 1 314.345 3.023 10 30 DGEEMN C=CC[C@H](C)[C@H](C)NCc1ncn(Cc2cccc(F)c2)n1 ZINC000437103964 434216484 /nfs/dbraw/zinc/21/64/84/434216484.db2.gz CJEQYCJZAKBXHA-KBPBESRZSA-N 0 1 302.397 3.156 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000328791062 434312264 /nfs/dbraw/zinc/31/22/64/434312264.db2.gz QQIUAOHWTIAVEN-RGCMKSIDSA-N 0 1 304.438 3.327 10 30 DGEEMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000328791062 434312280 /nfs/dbraw/zinc/31/22/80/434312280.db2.gz QQIUAOHWTIAVEN-RGCMKSIDSA-N 0 1 304.438 3.327 10 30 DGEEMN C[C@@H]1CCCCN1C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329185130 434368633 /nfs/dbraw/zinc/36/86/33/434368633.db2.gz AKDRBKAPNWOANM-KGLIPLIRSA-N 0 1 318.465 3.284 10 30 DGEEMN CC1CCN(C([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329273023 434382600 /nfs/dbraw/zinc/38/26/00/434382600.db2.gz JUQZIGHKGWDUOW-AWEZNQCLSA-N 0 1 318.465 3.141 10 30 DGEEMN C#CCC(CC#C)C(=O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000287816259 434460007 /nfs/dbraw/zinc/46/00/07/434460007.db2.gz BITXQXKBXAGUJR-UHFFFAOYSA-N 0 1 319.286 3.183 10 30 DGEEMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)N(C)c1cccc(C#N)c1)C2 ZINC000527528509 295101620 /nfs/dbraw/zinc/10/16/20/295101620.db2.gz MKGFJWNMWHDKNK-AWEZNQCLSA-N 0 1 322.412 3.173 10 30 DGEEMN N#Cc1ccc(CN2CCC(c3ncc[nH]3)CC2)c(Cl)c1 ZINC000439425161 434601541 /nfs/dbraw/zinc/60/15/41/434601541.db2.gz TZTKHZYCXHURHO-UHFFFAOYSA-N 0 1 300.793 3.314 10 30 DGEEMN C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@@H](CC(C)C)C(=O)[O-] ZINC000566743758 435288381 /nfs/dbraw/zinc/28/83/81/435288381.db2.gz SSBHYQZABKDSSI-HNNXBMFYSA-N 0 1 306.362 3.082 10 30 DGEEMN N#Cc1cccc(CC(=O)Nc2cc(Cl)c(O)cc2F)c1 ZINC000582717223 324265562 /nfs/dbraw/zinc/26/55/62/324265562.db2.gz IQOLMWYKXWASCR-UHFFFAOYSA-N 0 1 304.708 3.238 10 30 DGEEMN C=CCC1(CNC(=O)NCc2ccc3cncn3c2)CCCC1 ZINC000571023682 333481985 /nfs/dbraw/zinc/48/19/85/333481985.db2.gz CAIXCFDXQYSFKN-UHFFFAOYSA-N 0 1 312.417 3.270 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1N[C@@H](C)c1cc(-c2ccccc2)n(C)n1 ZINC000527903486 337769962 /nfs/dbraw/zinc/76/99/62/337769962.db2.gz IMAVRAGPEKAIGM-GMBSWORKSA-N 0 1 311.429 3.471 10 30 DGEEMN CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](C)c1cccc(Cl)c1 ZINC000007018417 340127886 /nfs/dbraw/zinc/12/78/86/340127886.db2.gz JLXBPLZDTAZHNW-MLGOLLRUSA-N 0 1 307.825 3.045 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N(C)CCc1ccc(F)cc1 ZINC000508660539 340249864 /nfs/dbraw/zinc/24/98/64/340249864.db2.gz HKWNXLIDYSJISM-OAHLLOKOSA-N 0 1 306.425 3.113 10 30 DGEEMN C=CCC[C@H](O)CN(CCCOC)Cc1ccc(F)cc1F ZINC000036099722 518723956 /nfs/dbraw/zinc/72/39/56/518723956.db2.gz UACOBKLYZITDAB-INIZCTEOSA-N 0 1 313.388 3.130 10 30 DGEEMN C=CCOc1ccc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)cc1 ZINC000357593419 526852832 /nfs/dbraw/zinc/85/28/32/526852832.db2.gz LOVANNFELMPXPT-UHFFFAOYSA-N 0 1 320.352 3.289 10 30 DGEEMN C=CCOc1ccc(CN[C@@H](CO)c2ccc(F)cc2)cc1 ZINC000344363564 526889253 /nfs/dbraw/zinc/88/92/53/526889253.db2.gz DMEWYJVFVZHBDH-SFHVURJKSA-N 0 1 301.361 3.214 10 30 DGEEMN C=CCOc1cccc(NC(=O)NCCN2CC=C(C)CC2)c1 ZINC000358465226 526914877 /nfs/dbraw/zinc/91/48/77/526914877.db2.gz VUMUKTGEYAWTJT-UHFFFAOYSA-N 0 1 315.417 3.025 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@@H](CC)O[C@@]2(CCOC2)C1 ZINC000355658716 526934084 /nfs/dbraw/zinc/93/40/84/526934084.db2.gz MBAHSFOYENPPPR-MJGOQNOKSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CC[C@@H](CO)NCc1cc(Cl)ccc1Br ZINC000184265135 527101518 /nfs/dbraw/zinc/10/15/18/527101518.db2.gz FZCUWMISETZEEH-NSHDSACASA-N 0 1 304.615 3.129 10 30 DGEEMN C=CCN1C(=O)N=NC1SC[C@H]1CCc2ccccc2C1 ZINC000354515294 527331680 /nfs/dbraw/zinc/33/16/80/527331680.db2.gz XTUPIOZSMIBWSB-LBPRGKRZSA-N 0 1 301.415 3.067 10 30 DGEEMN CCC(CC)CN(CCC#N)C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000134286620 528748291 /nfs/dbraw/zinc/74/82/91/528748291.db2.gz BGSCPXIHMKJTLA-AWEZNQCLSA-N 0 1 302.422 3.008 10 30 DGEEMN Cc1nc([C@H](C)NC([O-])=[NH+][C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)cs1 ZINC000330077351 546494502 /nfs/dbraw/zinc/49/45/02/546494502.db2.gz HLPMYFWITFAMIS-DOXNRDAMSA-N 0 1 313.426 3.354 10 30 DGEEMN Cc1nc([C@H](C)NC(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)cs1 ZINC000330077351 546494505 /nfs/dbraw/zinc/49/45/05/546494505.db2.gz HLPMYFWITFAMIS-DOXNRDAMSA-N 0 1 313.426 3.354 10 30 DGEEMN C=CCN(C(=O)c1[nH]nc2ccc(Br)cc21)C(C)C ZINC000732072600 574566094 /nfs/dbraw/zinc/56/60/94/574566094.db2.gz NITIYZYTZGDAQV-UHFFFAOYSA-N 0 1 322.206 3.362 10 30 DGEEMN C#CCN1CCC[C@@H]1COC(=O)c1ccccc1SC(C)C ZINC000729812052 575263907 /nfs/dbraw/zinc/26/39/07/575263907.db2.gz KKBVHURKEMHMIL-OAHLLOKOSA-N 0 1 317.454 3.442 10 30 DGEEMN C#CCOc1ccc([C@@H](C)NCc2cccnc2N(C)C)cc1 ZINC000154749622 620714538 /nfs/dbraw/zinc/71/45/38/620714538.db2.gz OKHJKYVGEHDJLZ-OAHLLOKOSA-N 0 1 309.413 3.010 10 30 DGEEMN CCCCSCCC(=O)C(C#N)C(=O)NC1CCCCC1 ZINC000123984461 622855445 /nfs/dbraw/zinc/85/54/45/622855445.db2.gz FBHBLOUVNCIFKV-AWEZNQCLSA-N 0 1 310.463 3.068 10 30 DGEEMN C=C[C@@](C)(CCOC)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000187594271 655552127 /nfs/dbraw/zinc/55/21/27/655552127.db2.gz HRNYCDDIPPUNMZ-MJGOQNOKSA-N 0 1 317.429 3.033 10 30 DGEEMN Cc1ccc(CCCC(=O)C(C#N)C(=O)NC2CCCC2)cc1 ZINC000051653827 655775517 /nfs/dbraw/zinc/77/55/17/655775517.db2.gz UDXMESICHQWWKL-QGZVFWFLSA-N 0 1 312.413 3.085 10 30 DGEEMN COc1ccc2c(CC(=O)Nc3cc(C#N)ccc3O)coc2c1 ZINC000176822792 655849387 /nfs/dbraw/zinc/84/93/87/655849387.db2.gz WUXGLWPGEJQLDS-UHFFFAOYSA-N 0 1 322.320 3.200 10 30 DGEEMN CC(C)(C)OC(=O)N(CCN[C@H]1CCC[C@@H]1C#N)C(C)(C)C ZINC000230974029 659361861 /nfs/dbraw/zinc/36/18/61/659361861.db2.gz IOLQSCPJTABZNX-KGLIPLIRSA-N 0 1 309.454 3.304 10 30 DGEEMN C[C@H](NCc1ccc(C#N)o1)c1ccc(N2CCCC2=O)cc1 ZINC000174308866 659428849 /nfs/dbraw/zinc/42/88/49/659428849.db2.gz BMLSNKXALXLYJH-ZDUSSCGKSA-N 0 1 309.369 3.129 10 30 DGEEMN C#CCN(CC(=O)N(C)[C@@H](C)c1ccc(F)cc1)C1CCCC1 ZINC000155870294 661853870 /nfs/dbraw/zinc/85/38/70/661853870.db2.gz LPCVEVWTGUYBMK-HNNXBMFYSA-N 0 1 316.420 3.223 10 30 DGEEMN C=CCN(CCOC)Cc1ccc(SC(=O)N(C)C)cc1 ZINC000191119280 662054522 /nfs/dbraw/zinc/05/45/22/662054522.db2.gz UIOSKBHHDNNPKM-UHFFFAOYSA-N 0 1 308.447 3.095 10 30 DGEEMN Cn1c2ccccc2nc1C(C#N)C(=O)Cc1cccc(F)c1 ZINC000193380554 662132180 /nfs/dbraw/zinc/13/21/80/662132180.db2.gz XDBUYANHJNOPMQ-CQSZACIVSA-N 0 1 307.328 3.131 10 30 DGEEMN C=CCC[C@@H](C(=O)N1CCC[C@H](c2nc[nH]n2)C1)c1ccccc1 ZINC000364464774 1197699000 /nfs/dbraw/zinc/69/90/00/1197699000.db2.gz YXPYTIFMYAFQCH-DLBZAZTESA-N 0 1 324.428 3.261 10 30 DGEEMN COc1cccc([C@H]2C[C@@H]2C(=O)Nc2cc(C#N)ccc2O)c1 ZINC000176393247 1087723437 /nfs/dbraw/zinc/72/34/37/1087723437.db2.gz GMMWCHFKQFPCCE-CABCVRRESA-N 0 1 308.337 3.015 10 30 DGEEMN Fc1cccc(F)c1CNCCOC(F)(F)C(F)(F)F ZINC000720259975 1090772011 /nfs/dbraw/zinc/77/20/11/1090772011.db2.gz LNEIVUDJUUJVOD-UHFFFAOYSA-N 0 1 305.193 3.226 10 30 DGEEMN C#CCN1CCC(Nc2ccc(C#N)cc2C(F)(F)F)CC1 ZINC000315455157 1095108686 /nfs/dbraw/zinc/10/86/86/1095108686.db2.gz NDAZURDBBHKMAH-UHFFFAOYSA-N 0 1 307.319 3.087 10 30 DGEEMN N#Cc1ccc(CNC2(c3ccc(F)cc3)CCOCC2)o1 ZINC000174390925 198328720 /nfs/dbraw/zinc/32/87/20/198328720.db2.gz YSXUYFXGEDVTGM-UHFFFAOYSA-N 0 1 300.333 3.086 10 30 DGEEMN N#Cc1cc(Cl)ccc1CN1CCCC[C@@H]1c1nnc[nH]1 ZINC000187390335 200106111 /nfs/dbraw/zinc/10/61/11/200106111.db2.gz CODNDTAPKHZDLY-CQSZACIVSA-N 0 1 301.781 3.057 10 30 DGEEMN Cc1nc([C@H](N[C@H](C)c2ccc(C#N)s2)c2ccccc2)n[nH]1 ZINC000134874701 432088392 /nfs/dbraw/zinc/08/83/92/432088392.db2.gz PHOZNRDFZOIDCK-BDJLRTHQSA-N 0 1 323.425 3.487 10 30 DGEEMN COc1ccc(CN2CCC[C@H]2c2c(C)nn(C)c2C)cc1C#N ZINC000135056131 432095987 /nfs/dbraw/zinc/09/59/87/432095987.db2.gz RMASULULRWCCHL-KRWDZBQOSA-N 0 1 324.428 3.254 10 30 DGEEMN C=CC[C@@H](CO)NCc1cc(Cl)c(C)cc1Br ZINC000449236198 240083643 /nfs/dbraw/zinc/08/36/43/240083643.db2.gz JERZJMFMJDSVAE-NSHDSACASA-N 0 1 318.642 3.438 10 30 DGEEMN C=CCC1(NC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)CCCCC1 ZINC000458562315 243091415 /nfs/dbraw/zinc/09/14/15/243091415.db2.gz YBXDLXLSHUIRRQ-ZDUSSCGKSA-N 0 1 304.438 3.227 10 30 DGEEMN COc1ccc(C#N)cc1CN[C@H](C)c1ccc2c(c1)OCCO2 ZINC000181731408 432144154 /nfs/dbraw/zinc/14/41/54/432144154.db2.gz NQOPAXAUQKZDPP-CYBMUJFWSA-N 0 1 324.380 3.189 10 30 DGEEMN CCn1ccnc1[C@@H](NCc1ccc(C#N)cc1)C1CCOCC1 ZINC000284717643 218146840 /nfs/dbraw/zinc/14/68/40/218146840.db2.gz LFASJFRFEMOYDD-SFHVURJKSA-N 0 1 324.428 3.032 10 30 DGEEMN Cc1oc(NC(=O)[C@H](C)N2CCCC[C@@H](C)C2)c(C#N)c1C ZINC000248566026 285006249 /nfs/dbraw/zinc/00/62/49/285006249.db2.gz OWIVNJCWOYZEJH-YPMHNXCESA-N 0 1 303.406 3.217 10 30 DGEEMN C[C@@H](NCc1ccc(C#N)cc1F)c1cccc(-n2ccnn2)c1 ZINC000588229445 400203112 /nfs/dbraw/zinc/20/31/12/400203112.db2.gz JQRYWSICHRQYEX-CYBMUJFWSA-N 0 1 321.359 3.129 10 30 DGEEMN C=CCCC1(CNC(=O)[C@@H]2CCc3[nH]cnc3C2)CCCC1 ZINC000617417861 400385015 /nfs/dbraw/zinc/38/50/15/400385015.db2.gz JETFZACGBSRALK-CQSZACIVSA-N 0 1 301.434 3.157 10 30 DGEEMN C=CCCC1(CNC(=O)CCSc2nnc(C)[nH]2)CCCC1 ZINC000617417447 400385746 /nfs/dbraw/zinc/38/57/46/400385746.db2.gz ZDTANKUAYZPZJB-UHFFFAOYSA-N 0 1 322.478 3.238 10 30 DGEEMN C#C[C@H](NC)c1cc(Br)c(Br)s1 ZINC000130236024 400535947 /nfs/dbraw/zinc/53/59/47/400535947.db2.gz VSIUOHHNFAZAPM-LURJTMIESA-N 0 1 309.026 3.167 10 30 DGEEMN C#C[C@@H](NC)c1cc(Br)c(Br)s1 ZINC000130236221 400535969 /nfs/dbraw/zinc/53/59/69/400535969.db2.gz VSIUOHHNFAZAPM-ZCFIWIBFSA-N 0 1 309.026 3.167 10 30 DGEEMN C=CCC[C@H](NC(=O)[C@H]1CCc2[nH]cnc2C1)c1ccccc1 ZINC000612708096 400590059 /nfs/dbraw/zinc/59/00/59/400590059.db2.gz HMQMYCLVUVWXOP-HOTGVXAUSA-N 0 1 309.413 3.338 10 30 DGEEMN CO[C@@H](C)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1 ZINC000171013641 400781908 /nfs/dbraw/zinc/78/19/08/400781908.db2.gz LUGAZBWEDCWQNM-LBPRGKRZSA-N 0 1 316.382 3.066 10 30 DGEEMN C=CCN(Cc1ccc(Cl)s1)C[C@@H](O)CC1(O)CCC1 ZINC000625045854 401016699 /nfs/dbraw/zinc/01/66/99/401016699.db2.gz PRVSZZUSPGQXBH-LBPRGKRZSA-N 0 1 315.866 3.056 10 30 DGEEMN Cc1nc([C@@H](Nc2cccc(F)c2C#N)c2ccccc2)n[nH]1 ZINC000057840316 401031839 /nfs/dbraw/zinc/03/18/39/401031839.db2.gz IXBDCDQIFFMLMP-INIZCTEOSA-N 0 1 307.332 3.325 10 30 DGEEMN C=CC[C@H]1CCN(Cc2nc(Cc3cccc(F)c3)no2)C1 ZINC000625701684 401185990 /nfs/dbraw/zinc/18/59/90/401185990.db2.gz LMYUJZPISUFXPW-ZDUSSCGKSA-N 0 1 301.365 3.198 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N(C)CCOc1ccc(C)cc1 ZINC000623051260 401458845 /nfs/dbraw/zinc/45/88/45/401458845.db2.gz RILFKSVEAAZTOK-QGZVFWFLSA-N 0 1 318.461 3.119 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NC[C@H](c1ccsc1)N(C)C ZINC000623409271 401510467 /nfs/dbraw/zinc/51/04/67/401510467.db2.gz WPOWEEKZCQTHJK-CQSZACIVSA-N 0 1 309.479 3.252 10 30 DGEEMN C=CC[C@@H]1CCN(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)C1 ZINC000623630254 401559206 /nfs/dbraw/zinc/55/92/06/401559206.db2.gz ABLZFPIGMUMTBM-RHSMWYFYSA-N 0 1 319.424 3.036 10 30 DGEEMN C=CCN1C(=O)N=NC1SCc1ccccc1OC1CC1 ZINC000629161120 401670722 /nfs/dbraw/zinc/67/07/22/401670722.db2.gz GVINHSBAEHOXTN-UHFFFAOYSA-N 0 1 303.387 3.003 10 30 DGEEMN CC1(C)C[N@@H+](C[C@@H](O)c2ccc(C#N)cc2)CC2(CCCC2)O1 ZINC000190960559 165222147 /nfs/dbraw/zinc/22/21/47/165222147.db2.gz UMWNXHDFSLCYFX-QGZVFWFLSA-N 0 1 314.429 3.015 10 30 DGEEMN Cc1ccc(-n2cccn2)cc1NC(=O)c1ccc(C#N)c(O)c1 ZINC000191837703 165271450 /nfs/dbraw/zinc/27/14/50/165271450.db2.gz HYVVWVACWPYUDG-UHFFFAOYSA-N 0 1 318.336 3.010 10 30 DGEEMN CC(C)(C#N)CCCN1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000246862760 432173693 /nfs/dbraw/zinc/17/36/93/432173693.db2.gz WCCNFMKLFYMQBZ-BBRMVZONSA-N 0 1 308.372 3.402 10 30 DGEEMN C=CCNC(=O)[C@@H](C)N1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000246970012 432186926 /nfs/dbraw/zinc/18/69/26/432186926.db2.gz RTVQBKQHTQTRDY-ZIAGYGMSSA-N 0 1 321.490 3.137 10 30 DGEEMN N#CC1CCN(Cc2cccc(OCc3ccccn3)c2)CC1 ZINC000179734979 228353515 /nfs/dbraw/zinc/35/35/15/228353515.db2.gz XCRCWCTZPYAEFS-UHFFFAOYSA-N 0 1 307.397 3.396 10 30 DGEEMN Cc1cc(C#N)cc(NC2CCN(Cc3ccc(F)cc3)CC2)n1 ZINC000376186400 267304339 /nfs/dbraw/zinc/30/43/39/267304339.db2.gz FZVPKAQUZINXRM-UHFFFAOYSA-N 0 1 324.403 3.477 10 30 DGEEMN Cc1cc(S(=O)(=O)Nc2cccc(C#N)c2C)c(C)s1 ZINC000179025601 267360202 /nfs/dbraw/zinc/36/02/02/267360202.db2.gz BWWJNYZWBJYWKB-UHFFFAOYSA-N 0 1 306.412 3.346 10 30 DGEEMN C[C@@H]1CC(O)C[C@@H](C)N1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000191279687 432244331 /nfs/dbraw/zinc/24/43/31/432244331.db2.gz NLAMYFXOEMGNTC-CHWSQXEVSA-N 0 1 311.347 3.291 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](c1cccc(F)c1)N(C)C ZINC000077544137 431607611 /nfs/dbraw/zinc/60/76/11/431607611.db2.gz QTCQTTOMBOBQBO-INIZCTEOSA-N 0 1 307.413 3.036 10 30 DGEEMN CC(C)(C#N)CCCN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000121114281 431744879 /nfs/dbraw/zinc/74/48/79/431744879.db2.gz WCCNFMKLFYMQBZ-XJKSGUPXSA-N 0 1 308.372 3.402 10 30 DGEEMN C=CC[N@H+](CCOC)Cc1cccc(OCc2ccccn2)c1 ZINC000191759535 432299053 /nfs/dbraw/zinc/29/90/53/432299053.db2.gz QJZXMPJMZFCHQB-UHFFFAOYSA-N 0 1 312.413 3.295 10 30 DGEEMN C=CCN(CCOC)Cc1cccc(OCc2ccccn2)c1 ZINC000191759535 432299057 /nfs/dbraw/zinc/29/90/57/432299057.db2.gz QJZXMPJMZFCHQB-UHFFFAOYSA-N 0 1 312.413 3.295 10 30 DGEEMN C(#Cc1ccccc1)CN(CCc1ccccc1)[C@@H]1CCOC1 ZINC000192064938 432331259 /nfs/dbraw/zinc/33/12/59/432331259.db2.gz KXPSNSJYIGAJKS-OAQYLSRUSA-N 0 1 305.421 3.372 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@@H]1C ZINC000248637938 432308169 /nfs/dbraw/zinc/30/81/69/432308169.db2.gz VTVNPHWGFHOGTG-XYJFISCASA-N 0 1 315.461 3.011 10 30 DGEEMN C=CCCCCNC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000274619215 432688757 /nfs/dbraw/zinc/68/87/57/432688757.db2.gz WGQSWALIAXAYSJ-UHFFFAOYSA-N 0 1 307.413 3.043 10 30 DGEEMN CC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1 ZINC000188555177 432731462 /nfs/dbraw/zinc/73/14/62/432731462.db2.gz IGJULLHNMJZKSD-UHFFFAOYSA-N 0 1 322.336 3.471 10 30 DGEEMN C=C(C)CN(CC)[C@@H](C)C(=O)Nc1ccc(-c2c[nH]cn2)cc1 ZINC000361267510 433072823 /nfs/dbraw/zinc/07/28/23/433072823.db2.gz RVDXMEKMBPABCS-AWEZNQCLSA-N 0 1 312.417 3.302 10 30 DGEEMN C=C[C@@H]1OCCC[C@H]1N[C@H](C)c1ncc(-c2ccccc2)n1C ZINC000453330869 433093817 /nfs/dbraw/zinc/09/38/17/433093817.db2.gz BHQMHYUNMXVHSZ-KYJSFNMBSA-N 0 1 311.429 3.471 10 30 DGEEMN C=C[C@](C)(CCOC)C(=O)Nc1cccc2c1CN(C1CC1)C2 ZINC000373689199 433160990 /nfs/dbraw/zinc/16/09/90/433160990.db2.gz ZRLVUHYDVNTTHO-LJQANCHMSA-N 0 1 314.429 3.332 10 30 DGEEMN C#CC[C@H](Cc1ccccc1)N[C@@H](C(=O)N(C)C)c1ccccc1 ZINC000285185879 433918678 /nfs/dbraw/zinc/91/86/78/433918678.db2.gz ROKYIGYARQYMMQ-WOJBJXKFSA-N 0 1 320.436 3.040 10 30 DGEEMN C=CCC[C@@H](CC)NCc1ncn(Cc2cccc(F)c2)n1 ZINC000437098158 434214473 /nfs/dbraw/zinc/21/44/73/434214473.db2.gz PRPMVYWKEOONAI-MRXNPFEDSA-N 0 1 302.397 3.300 10 30 DGEEMN CC#CCCCC(=O)N1CCC[C@H]1c1n[nH]c(-c2ccccc2)n1 ZINC000364310680 434264933 /nfs/dbraw/zinc/26/49/33/434264933.db2.gz XWXKTWGACOPQCM-INIZCTEOSA-N 0 1 322.412 3.329 10 30 DGEEMN CC#CCCCC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000364310680 434264942 /nfs/dbraw/zinc/26/49/42/434264942.db2.gz XWXKTWGACOPQCM-INIZCTEOSA-N 0 1 322.412 3.329 10 30 DGEEMN C[C@@H]1CCC[C@@H]1NC([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000328770598 434310422 /nfs/dbraw/zinc/31/04/22/434310422.db2.gz GTJTUQLEXZGKOZ-RDBSUJKOSA-N 0 1 318.465 3.188 10 30 DGEEMN [O-]C(NCCOC1CCCC1)=[NH+][C@H]1CCc2ccccc2C1 ZINC000328827982 434318626 /nfs/dbraw/zinc/31/86/26/434318626.db2.gz SVIABBITUGGXNZ-INIZCTEOSA-N 0 1 302.418 3.007 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NC1CCCCC1)C2 ZINC000329236890 434379480 /nfs/dbraw/zinc/37/94/80/434379480.db2.gz OQZAOCPVSZJVLE-CQSZACIVSA-N 0 1 318.465 3.332 10 30 DGEEMN C=CCN(CC=C)C(=O)CN(C)[C@H](C)Cc1ccccc1C ZINC000574030557 434944465 /nfs/dbraw/zinc/94/44/65/434944465.db2.gz ZQDBMLRRMMEBHS-QGZVFWFLSA-N 0 1 300.446 3.058 10 30 DGEEMN C=C(C)CN(CC)[C@H](C)C(=O)N1CCSc2ccccc21 ZINC000488595536 435640430 /nfs/dbraw/zinc/64/04/30/435640430.db2.gz SRCJSPFHBHCKCP-CQSZACIVSA-N 0 1 304.459 3.412 10 30 DGEEMN C=C(CNCc1cnnn1Cc1ccccc1)c1ccccc1 ZINC000490775503 435678895 /nfs/dbraw/zinc/67/88/95/435678895.db2.gz GRFGGNGCUAQOHP-UHFFFAOYSA-N 0 1 304.397 3.129 10 30 DGEEMN C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@@H](CCCC)C(=O)[O-] ZINC000520594837 435759089 /nfs/dbraw/zinc/75/90/89/435759089.db2.gz UHSIRSIYYQTMJQ-HNNXBMFYSA-N 0 1 306.362 3.226 10 30 DGEEMN CC[C@H](NCCC(=O)Nc1ccc(C#N)cc1)c1nccs1 ZINC000185047135 323379639 /nfs/dbraw/zinc/37/96/39/323379639.db2.gz JYBQHLAOZICLEX-AWEZNQCLSA-N 0 1 314.414 3.084 10 30 DGEEMN CC[C@@H](NCCC(=O)Nc1cccc(C#N)c1)c1nccs1 ZINC000185120325 323381538 /nfs/dbraw/zinc/38/15/38/323381538.db2.gz CZPGNVPCBLRZOK-CQSZACIVSA-N 0 1 314.414 3.084 10 30 DGEEMN C=CCCCCCNC(=O)N1CCC(c2cn[nH]c2C)CC1 ZINC000580209575 333009878 /nfs/dbraw/zinc/00/98/78/333009878.db2.gz CCJIVTJGOSPRPD-UHFFFAOYSA-N 0 1 304.438 3.354 10 30 DGEEMN C=CCCc1ccccc1NC(=O)N1CCN(CCC)CC1 ZINC000505029651 340159388 /nfs/dbraw/zinc/15/93/88/340159388.db2.gz OUTINOWAICHPQW-UHFFFAOYSA-N 0 1 301.434 3.365 10 30 DGEEMN CC#CCCCC(=O)Nc1cccc2c1OCC[C@@H]2N(C)C ZINC000345511905 526303999 /nfs/dbraw/zinc/30/39/99/526303999.db2.gz UIVNULOPFFASJT-INIZCTEOSA-N 0 1 300.402 3.204 10 30 DGEEMN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccnc(CN)c1 ZINC000130081757 526336154 /nfs/dbraw/zinc/33/61/54/526336154.db2.gz JMRUVYAKFVLCHF-UHFFFAOYSA-N 0 1 321.833 3.084 10 30 DGEEMN C=C(CC)CN1CCN(c2ncnc3sc(C)cc32)CC1 ZINC000444725448 526853042 /nfs/dbraw/zinc/85/30/42/526853042.db2.gz MZBVYSUCTBPQLW-UHFFFAOYSA-N 0 1 302.447 3.088 10 30 DGEEMN C=CCOc1ccc(CN2CCC[C@H]2[C@@H](O)C(F)(F)F)cc1 ZINC000353515309 526867596 /nfs/dbraw/zinc/86/75/96/526867596.db2.gz DQMAIBVBARHQRE-LSDHHAIUSA-N 0 1 315.335 3.139 10 30 DGEEMN C=CC[C@H](CC)[NH+]=C([O-])N[C@@H]1CCc2cnn(C(C)C)c2C1 ZINC000330826297 527142738 /nfs/dbraw/zinc/14/27/38/527142738.db2.gz RJNRJCDKHOQZNA-LSDHHAIUSA-N 0 1 304.438 3.180 10 30 DGEEMN C=CC[C@H](CC)NC([O-])=[NH+][C@@H]1CCc2cnn(C(C)C)c2C1 ZINC000330826297 527142741 /nfs/dbraw/zinc/14/27/41/527142741.db2.gz RJNRJCDKHOQZNA-LSDHHAIUSA-N 0 1 304.438 3.180 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1sc(C)cc1C(=O)OCC ZINC000346970050 527192295 /nfs/dbraw/zinc/19/22/95/527192295.db2.gz UDJHYTXXLFKSCU-UHFFFAOYSA-N 0 1 324.446 3.070 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(S(C)(=O)=O)c2ccccc2C1 ZINC000341126141 527275145 /nfs/dbraw/zinc/27/51/45/527275145.db2.gz NFAUWKJBDXIXPT-HNNXBMFYSA-N 0 1 322.474 3.013 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(c2snc(C)c2C#N)CC1 ZINC000352201925 527275753 /nfs/dbraw/zinc/27/57/53/527275753.db2.gz WETUEHJGWPCALD-ZDUSSCGKSA-N 0 1 304.463 3.190 10 30 DGEEMN CC[C@H](C#N)Oc1cccc(CNCc2cnn3ccccc23)c1 ZINC000733800411 574639972 /nfs/dbraw/zinc/63/99/72/574639972.db2.gz PQVOYNMLAFJOFX-QGZVFWFLSA-N 0 1 320.396 3.305 10 30 DGEEMN COC[C@@H]1CCCN(Cc2cc(Cl)ccc2OCC#N)C1 ZINC000735311819 574696807 /nfs/dbraw/zinc/69/68/07/574696807.db2.gz WGJZBUDQNYQZGD-CYBMUJFWSA-N 0 1 308.809 3.101 10 30 DGEEMN CCN(Cc1cc(Cl)ccc1OCC#N)C[C@@H]1CCCO1 ZINC000735311334 574697133 /nfs/dbraw/zinc/69/71/33/574697133.db2.gz ODHMORZBYGTBFO-HNNXBMFYSA-N 0 1 308.809 3.243 10 30 DGEEMN FC(F)(F)c1cccc(N=NCc2cnn3ccccc23)n1 ZINC000739421739 574902801 /nfs/dbraw/zinc/90/28/01/574902801.db2.gz PCFVDGFAEOJZSE-UHFFFAOYSA-N 0 1 305.263 3.194 10 30 DGEEMN Cc1ccc(N=NCc2cc3c(cc2OC(F)F)OCO3)nc1 ZINC000741761797 574969055 /nfs/dbraw/zinc/96/90/55/574969055.db2.gz OEZBEIDYTCVABB-UHFFFAOYSA-N 0 1 321.283 3.166 10 30 DGEEMN COc1ccc(CNCc2cnc3ccccc3c2)cc1C#N ZINC000742368738 574992843 /nfs/dbraw/zinc/99/28/43/574992843.db2.gz HZVZDVCAXRLMEH-UHFFFAOYSA-N 0 1 303.365 3.405 10 30 DGEEMN CCCCSCCC(=O)C(C#N)C(=O)NC1CCCCC1 ZINC000123984186 622856092 /nfs/dbraw/zinc/85/60/92/622856092.db2.gz FBHBLOUVNCIFKV-CQSZACIVSA-N 0 1 310.463 3.068 10 30 DGEEMN Cc1nnc([C@H]2CCCN(Cc3ccc(C#N)c(F)c3)[C@H]2C)o1 ZINC000886077944 627099666 /nfs/dbraw/zinc/09/96/66/627099666.db2.gz RTRGMCYFVKHZSQ-NHYWBVRUSA-N 0 1 314.364 3.157 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000255168248 655625851 /nfs/dbraw/zinc/62/58/51/655625851.db2.gz DBWGDWQUVWUZAV-FMFIFOJESA-N 0 1 320.377 3.284 10 30 DGEEMN CCCCCCCN1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000157901406 655710024 /nfs/dbraw/zinc/71/00/24/655710024.db2.gz JRGIWQWBVQRJIS-KRWDZBQOSA-N 0 1 323.525 3.022 10 30 DGEEMN C=C(Br)CN[C@@H](C)c1ccccc1-n1cccn1 ZINC000177298785 655920522 /nfs/dbraw/zinc/92/05/22/655920522.db2.gz GAPFGPZYUXWGRK-LBPRGKRZSA-N 0 1 306.207 3.432 10 30 DGEEMN C#CC[C@H](COC)NCc1cc(Br)ccc1Cl ZINC000716932874 661234133 /nfs/dbraw/zinc/23/41/33/661234133.db2.gz FUVRWPSEMPXEDV-GFCCVEGCSA-N 0 1 316.626 3.230 10 30 DGEEMN C#CC[C@H](COC)NCc1ccc(Br)cc1Cl ZINC000716936225 661234310 /nfs/dbraw/zinc/23/43/10/661234310.db2.gz RYPKMRWDOLMADV-GFCCVEGCSA-N 0 1 316.626 3.230 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000079639013 662116286 /nfs/dbraw/zinc/11/62/86/662116286.db2.gz DBWGDWQUVWUZAV-KTRBRXNASA-N 0 1 320.377 3.284 10 30 DGEEMN C=CCc1cc(CNc2cc(OC)ccn2)cc(OC)c1O ZINC000089805318 1198052375 /nfs/dbraw/zinc/05/23/75/1198052375.db2.gz LBIGXPASTBFGTD-UHFFFAOYSA-N 0 1 300.358 3.145 10 30 DGEEMN C=CCOc1ccccc1CNCc1cnc2ccc(C)cn12 ZINC000156690543 1202601067 /nfs/dbraw/zinc/60/10/67/1202601067.db2.gz CSBVLJKOVBOMNH-UHFFFAOYSA-N 0 1 307.397 3.497 10 30 DGEEMN N#Cc1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O ZINC000003828931 181047745 /nfs/dbraw/zinc/04/77/45/181047745.db2.gz QMYNGXWWLNNZRF-LZCJLJQNSA-N 0 1 304.305 3.394 10 30 DGEEMN CCN(C(=O)[C@H]1CCCc2[nH]ncc21)[C@@H](C)c1ccc(C#N)cc1 ZINC000134714494 432084019 /nfs/dbraw/zinc/08/40/19/432084019.db2.gz AXDOHJAMPWVCJC-BBRMVZONSA-N 0 1 322.412 3.311 10 30 DGEEMN CCN(C(=O)[C@@H]1CCCc2[nH]ncc21)[C@@H](C)c1ccc(C#N)cc1 ZINC000134714448 432084417 /nfs/dbraw/zinc/08/44/17/432084417.db2.gz AXDOHJAMPWVCJC-XJKSGUPXSA-N 0 1 322.412 3.311 10 30 DGEEMN CCC[N@H+](Cc1cc(C#N)ccc1OC)C[C@@H]1CCCCO1 ZINC000120869454 284180463 /nfs/dbraw/zinc/18/04/63/284180463.db2.gz AEUFXWZFFVHUPI-KRWDZBQOSA-N 0 1 302.418 3.348 10 30 DGEEMN O=C1C[C@@H](c2cccs2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12 ZINC000017025024 182068299 /nfs/dbraw/zinc/06/82/99/182068299.db2.gz IWJDCNMNLSHXAS-FPMFFAJLSA-N 0 1 300.427 3.434 10 30 DGEEMN C[C@@H](NCc1ccc(C#N)s1)c1ccc2c(c1)OCCO2 ZINC000135670284 432131617 /nfs/dbraw/zinc/13/16/17/432131617.db2.gz NSFCCMROMQDVLZ-LLVKDONJSA-N 0 1 300.383 3.242 10 30 DGEEMN COc1ccc(OC)c([C@H](C)NCc2ccc(C#N)s2)c1 ZINC000135671510 432132783 /nfs/dbraw/zinc/13/27/83/432132783.db2.gz VXNNLRJEBSTYKJ-NSHDSACASA-N 0 1 302.399 3.488 10 30 DGEEMN N#Cc1ccccc1NC(=O)c1cnc2cc(Cl)ccc2c1O ZINC000041056005 183160090 /nfs/dbraw/zinc/16/00/90/183160090.db2.gz OCMCZJNJXROSDM-UHFFFAOYSA-N 0 1 323.739 3.305 10 30 DGEEMN N#Cc1ccc(OCCNCc2cc(F)c(F)cc2F)cc1 ZINC000136227560 432150393 /nfs/dbraw/zinc/15/03/93/432150393.db2.gz AXJMQBRWANTUCG-UHFFFAOYSA-N 0 1 306.287 3.144 10 30 DGEEMN COc1cc(C#N)ccc1CN1CCC[C@@H]1c1c(C)nn(C)c1C ZINC000120884741 195256973 /nfs/dbraw/zinc/25/69/73/195256973.db2.gz IUPFBSLMVANNKC-QGZVFWFLSA-N 0 1 324.428 3.254 10 30 DGEEMN CN(CC(=O)Nc1cccc(C#N)c1)C(C)(C)c1ccccc1 ZINC000585754297 400138761 /nfs/dbraw/zinc/13/87/61/400138761.db2.gz GHOJZRSZERKYGR-UHFFFAOYSA-N 0 1 307.397 3.364 10 30 DGEEMN C=CCOc1ccc(CN2CCO[C@@H]3CC[C@@H](OC)C[C@H]32)cc1 ZINC000092095341 400154521 /nfs/dbraw/zinc/15/45/21/400154521.db2.gz SLUMQJVXUJQHFN-GUDVDZBRSA-N 0 1 317.429 3.020 10 30 DGEEMN C=CCC[C@H](NC(=O)[C@@H]1CCc2[nH]cnc2C1)c1ccccc1 ZINC000612708095 400590226 /nfs/dbraw/zinc/59/02/26/400590226.db2.gz HMQMYCLVUVWXOP-CVEARBPZSA-N 0 1 309.413 3.338 10 30 DGEEMN N#Cc1ccc(CNCc2ccc(-c3cc[nH]n3)o2)cc1Cl ZINC000619748735 400898243 /nfs/dbraw/zinc/89/82/43/400898243.db2.gz MUQORWFUDGAAQI-UHFFFAOYSA-N 0 1 312.760 3.485 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)C1 ZINC000625700550 401185672 /nfs/dbraw/zinc/18/56/72/401185672.db2.gz KEEZSOOFKDURRK-GFCCVEGCSA-N 0 1 308.809 3.185 10 30 DGEEMN Cn1cc(CN2CCC(Nc3ccccc3F)CC2)cc1C#N ZINC000191392773 165248188 /nfs/dbraw/zinc/24/81/88/165248188.db2.gz GRGVHPCUGFUJJA-UHFFFAOYSA-N 0 1 312.392 3.112 10 30 DGEEMN CC(C)Oc1ccc(NC(=O)[C@@H]2CCCc3[nH]ncc32)cc1C#N ZINC000131016503 196132484 /nfs/dbraw/zinc/13/24/84/196132484.db2.gz OSQRMEJTKSAMIV-CQSZACIVSA-N 0 1 324.384 3.127 10 30 DGEEMN C=CCC[C@H](O)CN1C[C@@H](c2cc(C)ccc2C)OC[C@@H]1C ZINC000247383469 432226114 /nfs/dbraw/zinc/22/61/14/432226114.db2.gz LGLYGZSKFRAOEI-LNLFQRSKSA-N 0 1 303.446 3.392 10 30 DGEEMN C=C(Br)CN1CC[C@@H](CNc2cccc(C)n2)C1 ZINC000151118403 432222015 /nfs/dbraw/zinc/22/20/15/432222015.db2.gz QREAZIBVTHSWCN-ZDUSSCGKSA-N 0 1 310.239 3.032 10 30 DGEEMN Cc1nccn1-c1ccc([C@H](C)NC[C@@H](C#N)CCC#N)cc1 ZINC000183681830 228375433 /nfs/dbraw/zinc/37/54/33/228375433.db2.gz VGVFARIKPORTEI-GOEBONIOSA-N 0 1 307.401 3.275 10 30 DGEEMN CC(C)(C#N)c1ccccc1CN1CCCC[C@@H]1c1nnc[nH]1 ZINC000182690803 278259521 /nfs/dbraw/zinc/25/95/21/278259521.db2.gz ZXLWPDKAYVFJAR-MRXNPFEDSA-N 0 1 309.417 3.333 10 30 DGEEMN CC1(C)C[C@H](NC(=O)N2CCc3cncnc3C2)c2ccccc21 ZINC000330343374 278375281 /nfs/dbraw/zinc/37/52/81/278375281.db2.gz BYAQPTHGFHKMCG-INIZCTEOSA-N 0 1 322.412 3.171 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000245544880 279181347 /nfs/dbraw/zinc/18/13/47/279181347.db2.gz STYPWLLSOCBLHC-FHLIZLRMSA-N 0 1 300.402 3.121 10 30 DGEEMN N#Cc1cccc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)c1 ZINC000010895351 431468598 /nfs/dbraw/zinc/46/85/98/431468598.db2.gz YFYHHQZNPAHFFC-UHFFFAOYSA-N 0 1 306.300 3.340 10 30 DGEEMN C=CCCC[N@H+](C)CC(=O)Nc1ccc(N2CCCC2)cc1 ZINC000076733801 431561101 /nfs/dbraw/zinc/56/11/01/431561101.db2.gz ZOMZXGOKZPITOI-UHFFFAOYSA-N 0 1 301.434 3.123 10 30 DGEEMN C=CCCCN(C)CC(=O)Nc1ccc(N2CCCC2)cc1 ZINC000076733801 431561106 /nfs/dbraw/zinc/56/11/06/431561106.db2.gz ZOMZXGOKZPITOI-UHFFFAOYSA-N 0 1 301.434 3.123 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](c1ccco1)N1CCCCC1 ZINC000077541932 431608244 /nfs/dbraw/zinc/60/82/44/431608244.db2.gz NRYLKMBWKLKPRE-MRXNPFEDSA-N 0 1 319.449 3.414 10 30 DGEEMN N#CCCCCN1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000120082403 431721876 /nfs/dbraw/zinc/72/18/76/431721876.db2.gz HFPZTALSLYJPLA-UHFFFAOYSA-N 0 1 309.816 3.291 10 30 DGEEMN COc1cccc(O)c1C(=O)/C=C\c1ccc2c(c1)OCCO2 ZINC000033376561 431812137 /nfs/dbraw/zinc/81/21/37/431812137.db2.gz DNOSMGCNPGXFKZ-ALCCZGGFSA-N 0 1 312.321 3.068 10 30 DGEEMN C=CCOc1cccc(CN2CCC[C@@H](NC(=O)CCC)C2)c1 ZINC000124268823 431887891 /nfs/dbraw/zinc/88/78/91/431887891.db2.gz VEWKNXXZMFJCQZ-QGZVFWFLSA-N 0 1 316.445 3.132 10 30 DGEEMN N#Cc1cccnc1N1CCN([C@@H]2CCCc3ccccc32)CC1 ZINC000101543846 431985369 /nfs/dbraw/zinc/98/53/69/431985369.db2.gz DCSFLSIOJNVDLO-LJQANCHMSA-N 0 1 318.424 3.153 10 30 DGEEMN COc1ccc(C#N)cc1CN1CCC[C@H]1c1c(C)nn(C)c1C ZINC000160001199 432703492 /nfs/dbraw/zinc/70/34/92/432703492.db2.gz PIFMXHZHMRQYNA-KRWDZBQOSA-N 0 1 324.428 3.254 10 30 DGEEMN C[C@H]1[C@@H](NCc2ccc(C#N)o2)CCCN1C(=O)OC(C)(C)C ZINC000189523931 432795876 /nfs/dbraw/zinc/79/58/76/432795876.db2.gz FOEHPHWSUMBWGG-WFASDCNBSA-N 0 1 319.405 3.029 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@@H](C)c1ccccc1OC ZINC000298059274 433043975 /nfs/dbraw/zinc/04/39/75/433043975.db2.gz DWXUUGYSQDZDSB-GJZGRUSLSA-N 0 1 304.434 3.159 10 30 DGEEMN Cc1ccc2nc(CNc3ccc([N+](=O)[O-])c(C#N)c3)[nH]c2c1 ZINC000361703194 433349367 /nfs/dbraw/zinc/34/93/67/433349367.db2.gz WUEMCPGGFTZHMI-UHFFFAOYSA-N 0 1 307.313 3.263 10 30 DGEEMN C=CCCCNC(=O)N1CCN(Cc2ccccc2)[C@H](CC)C1 ZINC000448029549 433352396 /nfs/dbraw/zinc/35/23/96/433352396.db2.gz HZSOFGSTEMYGJM-GOSISDBHSA-N 0 1 315.461 3.259 10 30 DGEEMN C=CCOc1ccccc1CN1C[C@H](CC)O[C@]2(CCOC2)C1 ZINC000355658717 433553935 /nfs/dbraw/zinc/55/39/35/433553935.db2.gz MBAHSFOYENPPPR-PKOBYXMFSA-N 0 1 317.429 3.021 10 30 DGEEMN C=CCOc1ccc(C[N@@H+]2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cc1 ZINC000414684713 433786844 /nfs/dbraw/zinc/78/68/44/433786844.db2.gz RMWQJODRZSIWPO-NXHRZFHOSA-N 0 1 315.413 3.469 10 30 DGEEMN C=C(CNC(=O)N1CCC(c2cnc[nH]2)CC1)c1ccccc1 ZINC000377044883 433848714 /nfs/dbraw/zinc/84/87/14/433848714.db2.gz IIXGTXNTVAYBFK-UHFFFAOYSA-N 0 1 310.401 3.012 10 30 DGEEMN C[N@H+]1CCC[C@@H](CNC(=O)CC(C)(C)C#N)[C@@H]1c1cccs1 ZINC000377461800 433885001 /nfs/dbraw/zinc/88/50/01/433885001.db2.gz BNCMIKUIRUGTRS-XJKSGUPXSA-N 0 1 319.474 3.187 10 30 DGEEMN C=CCC[C@H](NC(=O)N[C@@H]1CCc2nc[nH]c2C1)c1ccccc1 ZINC000378071173 434070651 /nfs/dbraw/zinc/07/06/51/434070651.db2.gz LPUVDXYJWNAYKU-CVEARBPZSA-N 0 1 324.428 3.274 10 30 DGEEMN C[C@H](C(=O)NCC1CCCCC1)N1CCC[C@@H](n2cccn2)C1 ZINC000328685625 434298474 /nfs/dbraw/zinc/29/84/74/434298474.db2.gz FSEQVJCYWFENAK-NVXWUHKLSA-N 0 1 318.465 3.445 10 30 DGEEMN C[C@@H](C(=O)NC1CCC(C)CC1)N1CCC[C@@H](n2cccn2)C1 ZINC000328690212 434302173 /nfs/dbraw/zinc/30/21/73/434302173.db2.gz IIKSHQZZIVWUIQ-ODZFXCKXSA-N 0 1 318.465 3.444 10 30 DGEEMN O=C(N[C@@H]1CCCc2cc(F)ccc21)[C@H]1CCc2[nH]nnc2C1 ZINC000328946839 434331104 /nfs/dbraw/zinc/33/11/04/434331104.db2.gz BGMREFGRXGFDNG-SMDDNHRTSA-N 0 1 314.364 3.083 10 30 DGEEMN O=C(N[C@@H]1CCCc2cc(F)ccc21)[C@H]1CCc2nn[nH]c2C1 ZINC000328946839 434331114 /nfs/dbraw/zinc/33/11/14/434331114.db2.gz BGMREFGRXGFDNG-SMDDNHRTSA-N 0 1 314.364 3.083 10 30 DGEEMN O=C(NC[C@@H]1C[C@H]1C1CCCCC1)[C@@H]1CCc2[nH]nnc2C1 ZINC000329317502 434391692 /nfs/dbraw/zinc/39/16/92/434391692.db2.gz HVTXHUUJVXFPPY-RDBSUJKOSA-N 0 1 302.422 3.083 10 30 DGEEMN O=C(NC[C@@H]1C[C@H]1C1CCCCC1)[C@@H]1CCc2nn[nH]c2C1 ZINC000329317502 434391702 /nfs/dbraw/zinc/39/17/02/434391702.db2.gz HVTXHUUJVXFPPY-RDBSUJKOSA-N 0 1 302.422 3.083 10 30 DGEEMN C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000329356431 434397561 /nfs/dbraw/zinc/39/75/61/434397561.db2.gz ZIQSIKACAMAWOK-DDUZABMNSA-N 0 1 324.428 3.057 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@@H](C)N1Cc2ccccc2C2(CC2)C1 ZINC000360708264 434672713 /nfs/dbraw/zinc/67/27/13/434672713.db2.gz ROGOJBQEPWHTMC-MRXNPFEDSA-N 0 1 312.457 3.347 10 30 DGEEMN C/C(=C\C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1)C1CC1 ZINC000371542280 434729705 /nfs/dbraw/zinc/72/97/05/434729705.db2.gz JPPGLWFYTOWRDQ-DTQAZKPQSA-N 0 1 323.440 3.017 10 30 DGEEMN C=CCOc1ccccc1CNCc1c2c(nn1C)CCCC2 ZINC000361057804 434780640 /nfs/dbraw/zinc/78/06/40/434780640.db2.gz BRKCHVMDCURPNI-UHFFFAOYSA-N 0 1 311.429 3.154 10 30 DGEEMN C=CC[N@H+](CCc1ccco1)Cc1cc2ccccc2n(C)c1=O ZINC000573456019 434900946 /nfs/dbraw/zinc/90/09/46/434900946.db2.gz UNUMBEYHRGGQFF-UHFFFAOYSA-N 0 1 322.408 3.362 10 30 DGEEMN C=CCC[C@H](O)CN1CCc2cc(Br)cc(C)c2C1 ZINC000537176344 435428884 /nfs/dbraw/zinc/42/88/84/435428884.db2.gz CLFSBUFAYRFPDS-HNNXBMFYSA-N 0 1 324.262 3.443 10 30 DGEEMN C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@H](CCCC)C(=O)[O-] ZINC000520594838 435761034 /nfs/dbraw/zinc/76/10/34/435761034.db2.gz UHSIRSIYYQTMJQ-OAHLLOKOSA-N 0 1 306.362 3.226 10 30 DGEEMN C/C(=C/c1ccccc1)CN1CCN(c2cccc(C#N)n2)CC1 ZINC000546260456 314298714 /nfs/dbraw/zinc/29/87/14/314298714.db2.gz JHNHHTDHPFYFMB-VKAVYKQESA-N 0 1 318.424 3.179 10 30 DGEEMN CC#CCCCc1nc(-c2ccc(F)c(CN(C)C)c2)no1 ZINC000582028750 333173284 /nfs/dbraw/zinc/17/32/84/333173284.db2.gz GTKPGFSIYAQBIF-UHFFFAOYSA-N 0 1 301.365 3.283 10 30 DGEEMN C=CC[C@H](C(=O)N[C@H]1C[N@@H+](C(C)C)C[C@H]1C)c1ccccc1 ZINC000188530157 333371869 /nfs/dbraw/zinc/37/18/69/333371869.db2.gz LQOMNSPZZUPOMN-NJAFHUGGSA-N 0 1 300.446 3.191 10 30 DGEEMN Cc1ccn2c(c1)nnc2NC(=O)c1ccc(O)c(Cl)c1 ZINC000088468011 340461266 /nfs/dbraw/zinc/46/12/66/340461266.db2.gz HPBFJIDWSBKYJK-UHFFFAOYSA-N 0 1 302.721 3.033 10 30 DGEEMN C=CCCCC[C@@H](C)NCc1nn(C)cc1Br ZINC000449483055 534695777 /nfs/dbraw/zinc/69/57/77/534695777.db2.gz FZFZYIVQJUPLAP-LLVKDONJSA-N 0 1 300.244 3.407 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N1CC2(CCCC2)OC(C)(C)C1 ZINC000443329725 526541256 /nfs/dbraw/zinc/54/12/56/526541256.db2.gz BUAGNGGVKBDILY-INIZCTEOSA-N 0 1 322.493 3.223 10 30 DGEEMN C=CCNC(=O)[C@@H](C)N1CCC([C@@H](F)c2ccccc2F)CC1 ZINC000352542979 526621360 /nfs/dbraw/zinc/62/13/60/526621360.db2.gz ASJWEJPMSNLXCE-CXAGYDPISA-N 0 1 322.399 3.239 10 30 DGEEMN C=CCOCCN1CCN([C@H](C)c2ccccc2Cl)CC1 ZINC000338893502 526772104 /nfs/dbraw/zinc/77/21/04/526772104.db2.gz FEWBYCRUYFQNCE-OAHLLOKOSA-N 0 1 308.853 3.221 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 ZINC000340761809 527274433 /nfs/dbraw/zinc/27/44/33/527274433.db2.gz SECUFHISEHFKAO-AWEZNQCLSA-N 0 1 322.399 3.467 10 30 DGEEMN CCC[C@H](C(=O)Nc1cccc(OCCCC#N)c1)N(C)C ZINC000161665892 527988366 /nfs/dbraw/zinc/98/83/66/527988366.db2.gz OMTMXCFNUALDTG-MRXNPFEDSA-N 0 1 303.406 3.038 10 30 DGEEMN CN(Cc1cc(Cl)ccc1OCC#N)C[C@@H]1CCCCO1 ZINC000735308321 574696562 /nfs/dbraw/zinc/69/65/62/574696562.db2.gz HEPJDFVTZOBBFO-HNNXBMFYSA-N 0 1 308.809 3.243 10 30 DGEEMN CC[C@@H](O)[C@H]1CCCCN1Cc1cc(Cl)ccc1OCC#N ZINC000735310967 574696889 /nfs/dbraw/zinc/69/68/89/574696889.db2.gz JILXUBWGQXKMHH-HZPDHXFCSA-N 0 1 322.836 3.368 10 30 DGEEMN Cc1ccc(N=NCc2cccc(NC(=O)C(F)(F)F)c2)nc1 ZINC000727260438 576116765 /nfs/dbraw/zinc/11/67/65/576116765.db2.gz WTGOJZUSXHZSHE-UHFFFAOYSA-N 0 1 322.290 3.337 10 30 DGEEMN Brc1ccc(NN=Cc2cccc3c2OCO3)nc1 ZINC000727263319 576116840 /nfs/dbraw/zinc/11/68/40/576116840.db2.gz XUSHOADRPKHISC-UHFFFAOYSA-N 0 1 320.146 3.019 10 30 DGEEMN C#CCOc1ccc([C@H](C)NCc2cccnc2N(C)C)cc1 ZINC000154749506 620714760 /nfs/dbraw/zinc/71/47/60/620714760.db2.gz OKHJKYVGEHDJLZ-HNNXBMFYSA-N 0 1 309.413 3.010 10 30 DGEEMN Cc1ccc(CCCCC(=O)C(C#N)C(=O)N2CCCC2)cc1 ZINC000126917232 624170841 /nfs/dbraw/zinc/17/08/41/624170841.db2.gz SUQNTENAVBEMMO-KRWDZBQOSA-N 0 1 312.413 3.039 10 30 DGEEMN Cc1ccc(O)c(C(=O)/C=C\c2cnc3ccc(C#N)cn23)c1 ZINC000255596577 655854057 /nfs/dbraw/zinc/85/40/57/655854057.db2.gz UTHCBXCOAWXSJP-XQRVVYSFSA-N 0 1 303.321 3.116 10 30 DGEEMN C=C(Br)CN(C)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000309921143 656125936 /nfs/dbraw/zinc/12/59/36/656125936.db2.gz QVRMZPWRBDDSEJ-OAHLLOKOSA-N 0 1 309.251 3.101 10 30 DGEEMN C[C@@H]1C[C@@H]1NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCCCC1 ZINC000328780919 656865878 /nfs/dbraw/zinc/86/58/78/656865878.db2.gz MRSLEWCBHWKVPE-UGFHNGPFSA-N 0 1 318.421 3.223 10 30 DGEEMN C=CCc1cc(OCC)cc(CN2C[C@H](C)O[C@@H](C)C2)c1O ZINC000098052456 657797317 /nfs/dbraw/zinc/79/73/17/657797317.db2.gz JPKCJILFLKXIGY-KBPBESRZSA-N 0 1 305.418 3.129 10 30 DGEEMN C=CCc1cc(OC)cc(CN2CCO[C@H]3CCCC[C@@H]32)c1O ZINC000164142256 658918693 /nfs/dbraw/zinc/91/86/93/658918693.db2.gz SKYAFYIUVSTMBB-ROUUACIJSA-N 0 1 317.429 3.273 10 30 DGEEMN C=CCc1cc(CN2CCO[C@@H]3CCCC[C@@H]32)c(O)c(OC)c1 ZINC000164142117 658918784 /nfs/dbraw/zinc/91/87/84/658918784.db2.gz XFAOGNTWANQAOQ-DLBZAZTESA-N 0 1 317.429 3.273 10 30 DGEEMN COc1ccc(O[C@H](C)C(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000041516839 661835085 /nfs/dbraw/zinc/83/50/85/661835085.db2.gz WFABQKLCRYOPSF-BXUZGUMPSA-N 0 1 316.382 3.104 10 30 DGEEMN CCCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076818927 662000324 /nfs/dbraw/zinc/00/03/24/662000324.db2.gz ZDTYDIAKRHHIFK-OWCLPIDISA-N 0 1 304.434 3.218 10 30 DGEEMN CC1=CCN(CCNC(=O)[C@@H]2CC(=O)Nc3ccccc32)CC1 ZINC000329184338 1176997205 /nfs/dbraw/zinc/99/72/05/1176997205.db2.gz OGVUKVXLKMCAHC-OAHLLOKOSA-N 0 1 313.401 3.370 10 30 DGEEMN C=CCSCCNCc1cc(O)ccc1Br ZINC000124699214 1200356843 /nfs/dbraw/zinc/35/68/43/1200356843.db2.gz GKUHFMLWFAJEMT-UHFFFAOYSA-N 0 1 302.237 3.164 10 30 DGEEMN N#Cc1ccc(O)c(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2F)c1 ZINC000176395443 1203929913 /nfs/dbraw/zinc/92/99/13/1203929913.db2.gz MURADSPOCWPZGS-QWHCGFSZSA-N 0 1 314.291 3.284 10 30 DGEEMN C[C@H](C#N)Oc1ccc(CN2CCC[C@@H]2c2cnn(C)c2)cc1 ZINC000131864049 432041085 /nfs/dbraw/zinc/04/10/85/432041085.db2.gz YYHHSDAXIXILPA-RDTXWAMCSA-N 0 1 310.401 3.048 10 30 DGEEMN C#CCCOc1ccc(CN2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000131906425 432041518 /nfs/dbraw/zinc/04/15/18/432041518.db2.gz RJZDCGNDLOGUMF-IBGZPJMESA-N 0 1 309.413 3.159 10 30 DGEEMN CN(CCOc1ccc(C#N)cc1)Cc1ccc(Cl)nc1 ZINC000080909622 192199302 /nfs/dbraw/zinc/19/93/02/192199302.db2.gz AYRNMXLEUPMOOR-UHFFFAOYSA-N 0 1 301.777 3.117 10 30 DGEEMN N#Cc1ccc(N2CCN(Cc3ccc(C4CC4)cc3)CC2)nc1 ZINC000459305251 243326251 /nfs/dbraw/zinc/32/62/51/243326251.db2.gz HREHGJNUEBBHCX-UHFFFAOYSA-N 0 1 318.424 3.153 10 30 DGEEMN Cc1cccc(NC[C@H]2CCN(c3ccc(C#N)cc3F)C2)n1 ZINC000171365331 432127632 /nfs/dbraw/zinc/12/76/32/432127632.db2.gz SXZYVATVOVIZOU-OAHLLOKOSA-N 0 1 310.376 3.339 10 30 DGEEMN CCC(CC)CN(CC)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000128465810 284376268 /nfs/dbraw/zinc/37/62/68/284376268.db2.gz YXVLDGIUQWPXCE-UHFFFAOYSA-N 0 1 322.474 3.090 10 30 DGEEMN CN1C(=O)C(=O)C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1 ZINC000020315015 182205829 /nfs/dbraw/zinc/20/58/29/182205829.db2.gz UMXRCRKTCZAVQC-QFQMRYFISA-N 0 1 319.360 3.294 10 30 DGEEMN C[C@H](NCc1ccc(C#N)s1)c1ccc2c(c1)OCCO2 ZINC000135670250 432132552 /nfs/dbraw/zinc/13/25/52/432132552.db2.gz NSFCCMROMQDVLZ-NSHDSACASA-N 0 1 300.383 3.242 10 30 DGEEMN CC#CCN[C@H]1CC(=O)N(C(C)C)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000494204462 246119892 /nfs/dbraw/zinc/11/98/92/246119892.db2.gz JTJALHYHFQLOFF-DOTOQJQBSA-N 0 1 322.811 3.142 10 30 DGEEMN CCC1S/C(=N\N=C\c2ccc(C(C)(C)C)cc2)NC1=O ZINC000059434421 184138583 /nfs/dbraw/zinc/13/85/83/184138583.db2.gz IUDKVGLPCOIFCH-VGSSETLESA-N 0 1 303.431 3.316 10 30 DGEEMN COc1cc(C#N)ccc1CN1CCC[C@H]1c1c(C)nn(C)c1C ZINC000120884611 195256916 /nfs/dbraw/zinc/25/69/16/195256916.db2.gz IUPFBSLMVANNKC-KRWDZBQOSA-N 0 1 324.428 3.254 10 30 DGEEMN CCN(CC)Cc1ccc(C(=O)N[C@](C)(C#N)CC(C)C)o1 ZINC000608777679 400119410 /nfs/dbraw/zinc/11/94/10/400119410.db2.gz YOWMJUIMRDMLEU-KRWDZBQOSA-N 0 1 305.422 3.180 10 30 DGEEMN C=CCCC[C@@H](C)N(C)CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000091624065 400128320 /nfs/dbraw/zinc/12/83/20/400128320.db2.gz FLLJJPXSIBKMSN-CQSZACIVSA-N 0 1 320.433 3.319 10 30 DGEEMN C=CCCOCCCCc1nc(-c2ccn3cncc3c2)no1 ZINC000351071932 400230845 /nfs/dbraw/zinc/23/08/45/400230845.db2.gz DMVWDSWFTOXFAE-UHFFFAOYSA-N 0 1 312.373 3.300 10 30 DGEEMN C=CCOCCNCc1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000611543926 400418948 /nfs/dbraw/zinc/41/89/48/400418948.db2.gz OVWFRNMPJRHWIT-UHFFFAOYSA-N 0 1 319.386 3.011 10 30 DGEEMN N#C[C@H](C(=O)c1cnc(-c2ccncc2)s1)c1ccccn1 ZINC000179456638 400878438 /nfs/dbraw/zinc/87/84/38/400878438.db2.gz MMTAJISWJFXJRK-LBPRGKRZSA-N 0 1 306.350 3.090 10 30 DGEEMN N#CC(C(=O)c1cnc(-c2ccncc2)s1)c1ccccn1 ZINC000179456638 400878442 /nfs/dbraw/zinc/87/84/42/400878442.db2.gz MMTAJISWJFXJRK-LBPRGKRZSA-N 0 1 306.350 3.090 10 30 DGEEMN C=CCNC(=O)CN1CCCCC[C@@H]1/C=C/c1cccs1 ZINC000181950902 400891043 /nfs/dbraw/zinc/89/10/43/400891043.db2.gz KNBCWOMZMFSZSM-BOLDSZDNSA-N 0 1 304.459 3.308 10 30 DGEEMN C=CCN(Cc1ccc(Cl)s1)C[C@H](O)CC1(O)CCC1 ZINC000625045852 401016300 /nfs/dbraw/zinc/01/63/00/401016300.db2.gz PRVSZZUSPGQXBH-GFCCVEGCSA-N 0 1 315.866 3.056 10 30 DGEEMN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)N1CCc2ccccc2C1 ZINC000620309725 401053989 /nfs/dbraw/zinc/05/39/89/401053989.db2.gz CTZDKRUBEYJNHM-ZYSHUDEJSA-N 0 1 310.441 3.143 10 30 DGEEMN C=CC[C@@H]1CCN(CCCS(=O)(=O)c2ccc(C)cc2)C1 ZINC000625701493 401185647 /nfs/dbraw/zinc/18/56/47/401185647.db2.gz KGTVOJUMRANNGN-MRXNPFEDSA-N 0 1 307.459 3.057 10 30 DGEEMN C=CC[C@@H]1CCN(CC(=O)Nc2ccccc2OC(F)F)C1 ZINC000625702215 401186521 /nfs/dbraw/zinc/18/65/21/401186521.db2.gz FLHOPXIRUIUJGF-GFCCVEGCSA-N 0 1 310.344 3.125 10 30 DGEEMN CN1CC[C@@H](Nc2ncccc2C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000089651993 401234212 /nfs/dbraw/zinc/23/42/12/401234212.db2.gz KUZWIONXCBAHHN-CVEARBPZSA-N 0 1 312.804 3.464 10 30 DGEEMN CN1CC[C@H](Nc2ncccc2C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000089651992 401234589 /nfs/dbraw/zinc/23/45/89/401234589.db2.gz KUZWIONXCBAHHN-HOTGVXAUSA-N 0 1 312.804 3.464 10 30 DGEEMN C=C1CC(C)(C(=O)Nc2cccc3c2OCC[C@@H]3N(C)C)C1 ZINC000632796659 401626873 /nfs/dbraw/zinc/62/68/73/401626873.db2.gz CYCPRINUVZCBGJ-HNNXBMFYSA-N 0 1 300.402 3.367 10 30 DGEEMN Cn1nccc1C1CCN(CC#Cc2cccc(Cl)c2)CC1 ZINC000157985298 274903878 /nfs/dbraw/zinc/90/38/78/274903878.db2.gz NEASJZRNGUHCEV-UHFFFAOYSA-N 0 1 313.832 3.305 10 30 DGEEMN CC1(C#N)CCN(Cc2ccc3c(c2)OCCCCO3)CC1 ZINC000449229584 275805003 /nfs/dbraw/zinc/80/50/03/275805003.db2.gz CIPWMTVKSNGORA-UHFFFAOYSA-N 0 1 300.402 3.364 10 30 DGEEMN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cccc(Cl)c1O ZINC000077012616 431568093 /nfs/dbraw/zinc/56/80/93/431568093.db2.gz DDDSZOCKNAJJIS-SNVBAGLBSA-N 0 1 316.744 3.323 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@H](c1ccc(F)cc1)N(C)C ZINC000076979463 431568253 /nfs/dbraw/zinc/56/82/53/431568253.db2.gz JDQPFAUGJLWXKT-MRXNPFEDSA-N 0 1 307.413 3.036 10 30 DGEEMN C=CCCCN(C)C(=O)NC[C@@H](c1ccco1)N1CCCCC1 ZINC000077541929 431606935 /nfs/dbraw/zinc/60/69/35/431606935.db2.gz NRYLKMBWKLKPRE-INIZCTEOSA-N 0 1 319.449 3.414 10 30 DGEEMN C=C(C)CN(CC)C(=O)[C@H](C)N[C@H](C)c1ccc(OC)c(F)c1 ZINC000078691284 431695872 /nfs/dbraw/zinc/69/58/72/431695872.db2.gz LGJHRCJLIYIEBI-KGLIPLIRSA-N 0 1 322.424 3.298 10 30 DGEEMN Cc1cccc(NC[C@@H]2CC[N@@H+](Cc3ccc(F)c(C#N)c3)C2)n1 ZINC000119542306 431703929 /nfs/dbraw/zinc/70/39/29/431703929.db2.gz ANZQDUUFLKTHEO-INIZCTEOSA-N 0 1 324.403 3.335 10 30 DGEEMN C=C[C@@H](CC(=O)Nc1cc(-c2nccn2C)n[nH]1)c1ccccc1 ZINC000089512601 431869028 /nfs/dbraw/zinc/86/90/28/431869028.db2.gz GOSBKBBXVQAUNP-ZDUSSCGKSA-N 0 1 321.384 3.109 10 30 DGEEMN CCC[C@H](C)NC(=O)[C@@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000191974565 432320529 /nfs/dbraw/zinc/32/05/29/432320529.db2.gz GXBPEGMMAPPGMI-PKOBYXMFSA-N 0 1 312.457 3.055 10 30 DGEEMN Clc1ccc(C#CCN2CCC(Cn3cccn3)CC2)cc1 ZINC000177139403 432589768 /nfs/dbraw/zinc/58/97/68/432589768.db2.gz OAPFLLRWZTZNCY-UHFFFAOYSA-N 0 1 313.832 3.300 10 30 DGEEMN C=CCc1cccc(C(C)C)c1NC(=O)N1CC(N(C)C)C1 ZINC000276474254 432811436 /nfs/dbraw/zinc/81/14/36/432811436.db2.gz ZLYUITOLRCHECP-UHFFFAOYSA-N 0 1 301.434 3.316 10 30 DGEEMN C=CCOc1cccc(CN2CC=C(c3ccnn3C)CC2)c1 ZINC000289372002 432951437 /nfs/dbraw/zinc/95/14/37/432951437.db2.gz LORMJRWMVOYASD-UHFFFAOYSA-N 0 1 309.413 3.274 10 30 DGEEMN C=CCCCNC(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C ZINC000448031744 433354715 /nfs/dbraw/zinc/35/47/15/433354715.db2.gz RVJATJHLMSUIHN-DLBZAZTESA-N 0 1 315.461 3.257 10 30 DGEEMN C[C@@H]1CN(Cc2cccc(Nc3cccc(C#N)n3)c2)C[C@H](C)O1 ZINC000301867660 433767240 /nfs/dbraw/zinc/76/72/40/433767240.db2.gz VUVIOSNGVLAIMA-GASCZTMLSA-N 0 1 322.412 3.306 10 30 DGEEMN CN1CC[C@@H](Nc2ccc(C#N)cn2)[C@H]1c1ccc(Cl)cc1 ZINC000301872979 433770817 /nfs/dbraw/zinc/77/08/17/433770817.db2.gz KYCUJCGSHAPASR-NVXWUHKLSA-N 0 1 312.804 3.464 10 30 DGEEMN CCOC(=O)[C@@]1(Cc2ccccc2)CCCN1CCCCC#N ZINC000365276979 434294907 /nfs/dbraw/zinc/29/49/07/434294907.db2.gz SGKNYZZDUZNOQX-IBGZPJMESA-N 0 1 314.429 3.321 10 30 DGEEMN CCOC(=O)[C@]1(Cc2ccccc2)CCCN1CCCCC#N ZINC000365276984 434295552 /nfs/dbraw/zinc/29/55/52/434295552.db2.gz SGKNYZZDUZNOQX-LJQANCHMSA-N 0 1 314.429 3.321 10 30 DGEEMN C=CCC1(C(=O)NCCc2nnc(-c3ccccc3)[nH]2)CCCC1 ZINC000450630115 434306545 /nfs/dbraw/zinc/30/65/45/434306545.db2.gz SSRHOFVZACAILZ-UHFFFAOYSA-N 0 1 324.428 3.267 10 30 DGEEMN Cc1nc([C@@H]2CCCCN2c2nc(C)c(C#N)cc2Cl)n[nH]1 ZINC000360066411 434503988 /nfs/dbraw/zinc/50/39/88/434503988.db2.gz PHMVYCXOFZTYAG-ZDUSSCGKSA-N 0 1 316.796 3.073 10 30 DGEEMN Cc1csc(NC2CCN(Cc3cccc(C#N)c3)CC2)n1 ZINC000371188859 434653383 /nfs/dbraw/zinc/65/33/83/434653383.db2.gz ONCPWQQESRBNOI-UHFFFAOYSA-N 0 1 312.442 3.400 10 30 DGEEMN C=CCN(Cc1cccc([N+](=O)[O-])c1)C[C@H](O)CCC(C)C ZINC000482689979 435479697 /nfs/dbraw/zinc/47/96/97/435479697.db2.gz NZMKKDGWWRLICJ-QGZVFWFLSA-N 0 1 306.406 3.380 10 30 DGEEMN C=CCCC[C@H](C)N1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000539197030 435542823 /nfs/dbraw/zinc/54/28/23/435542823.db2.gz DVIDULANVHAEGY-INIZCTEOSA-N 0 1 318.436 3.257 10 30 DGEEMN COc1ccc([C@@H](C)NCc2cnc3ccc(C#N)cn23)cc1F ZINC000180270418 323225261 /nfs/dbraw/zinc/22/52/61/323225261.db2.gz FCVHOONVZJDYCP-GFCCVEGCSA-N 0 1 324.359 3.204 10 30 DGEEMN C=C(C)C[N@@H+](CC)Cc1nc2cc(C(=O)[O-])ccc2n1CC ZINC000566359041 332375861 /nfs/dbraw/zinc/37/58/61/332375861.db2.gz OOJWRXNPNKKSBJ-UHFFFAOYSA-N 0 1 301.390 3.152 10 30 DGEEMN C=C(C)C[N@H+](CC)Cc1nc2cc(C(=O)[O-])ccc2n1CC ZINC000566359041 332375863 /nfs/dbraw/zinc/37/58/63/332375863.db2.gz OOJWRXNPNKKSBJ-UHFFFAOYSA-N 0 1 301.390 3.152 10 30 DGEEMN FC(F)C(F)(F)COCCN1CCC[C@H](C(F)(F)F)C1 ZINC000188571888 333375726 /nfs/dbraw/zinc/37/57/26/333375726.db2.gz VFWHVGXEFDDMNJ-QMMMGPOBSA-N 0 1 311.241 3.178 10 30 DGEEMN C=C(C)C[C@@H](C)C(=O)NC[C@@H](C)N1CCc2ccccc2C1 ZINC000185064188 337202697 /nfs/dbraw/zinc/20/26/97/337202697.db2.gz KNWAAIJFZNLFTI-HZPDHXFCSA-N 0 1 300.446 3.152 10 30 DGEEMN C/C(=N\c1cc(C(F)(F)F)c(Br)cn1)N(C)C ZINC000584655451 337377854 /nfs/dbraw/zinc/37/78/54/337377854.db2.gz ADGAGNWMBUJAQA-OMCISZLKSA-N 0 1 310.117 3.474 10 30 DGEEMN CCC(C)(C)[C@H]1CCCN1CC(=O)Nc1sccc1C#N ZINC000156677147 521366743 /nfs/dbraw/zinc/36/67/43/521366743.db2.gz KYFUJOHUXOTOFS-CYBMUJFWSA-N 0 1 305.447 3.459 10 30 DGEEMN COc1cc(C=NNc2cccc(C)c2)cc([N+](=O)[O-])c1O ZINC000034800084 521994254 /nfs/dbraw/zinc/99/42/54/521994254.db2.gz INAPLNYGVANVAA-CXUHLZMHSA-N 0 1 301.302 3.063 10 30 DGEEMN Cc1cccc2nc(CCC(=O)N[C@@H](C#N)C3CCCCC3)[nH]c21 ZINC000177716697 534770441 /nfs/dbraw/zinc/77/04/41/534770441.db2.gz GVVRUZVRLMEUQS-INIZCTEOSA-N 0 1 324.428 3.393 10 30 DGEEMN C=CCN(Cc1cc(Br)ccc1F)CC(C)(C)O ZINC000181554432 526332041 /nfs/dbraw/zinc/33/20/41/526332041.db2.gz CVROWJCHMSRDOI-UHFFFAOYSA-N 0 1 316.214 3.347 10 30 DGEEMN C=C(C)Cn1c([C@H](C)CC)nnc1N1CCN2CCCC[C@@H]2C1 ZINC000338810138 526737779 /nfs/dbraw/zinc/73/77/79/526737779.db2.gz YBUFUHWCFAGHDX-HZPDHXFCSA-N 0 1 317.481 3.042 10 30 DGEEMN C=C[C@H](CC(=O)N1CCCC[C@H]1c1nnc[nH]1)c1ccccc1 ZINC000181377704 527574458 /nfs/dbraw/zinc/57/44/58/527574458.db2.gz BENAFAAXSWZHQB-ZBFHGGJFSA-N 0 1 310.401 3.218 10 30 DGEEMN CCC[C@@H](C(=O)Nc1cccc(OCCCC#N)c1)N(C)C ZINC000161665758 528848908 /nfs/dbraw/zinc/84/89/08/528848908.db2.gz OMTMXCFNUALDTG-INIZCTEOSA-N 0 1 303.406 3.038 10 30 DGEEMN CCN(Cc1nc2ccc(Br)cc2[nH]1)C[C@H](C)C#N ZINC000184959480 528887909 /nfs/dbraw/zinc/88/79/09/528887909.db2.gz AREAHFMLFHNPQY-SNVBAGLBSA-N 0 1 321.222 3.307 10 30 DGEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NCC1CCCC1)C2 ZINC000329278764 546484028 /nfs/dbraw/zinc/48/40/28/546484028.db2.gz MDLCPQQWPXYXDC-CQSZACIVSA-N 0 1 318.465 3.189 10 30 DGEEMN CC[C@@H]1[C@@H](NCc2ccc(C#N)o2)CCN1C(=O)OC(C)(C)C ZINC000704617270 660813182 /nfs/dbraw/zinc/81/31/82/660813182.db2.gz QYQQQVJLHSBDJP-LSDHHAIUSA-N 0 1 319.405 3.029 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000255168249 655625863 /nfs/dbraw/zinc/62/58/63/655625863.db2.gz DBWGDWQUVWUZAV-FWWRYZNZSA-N 0 1 320.377 3.284 10 30 DGEEMN Cc1cc(C(=O)Nc2cc(C#N)ccc2O)nn1-c1ccccc1 ZINC000176815763 655847326 /nfs/dbraw/zinc/84/73/26/655847326.db2.gz VRXZMJCNWKMONQ-UHFFFAOYSA-N 0 1 318.336 3.010 10 30 DGEEMN O=C(N[C@@H]1COc2ccccc21)N[C@@H]1CCc2ccccc2C1 ZINC000328713916 656077109 /nfs/dbraw/zinc/07/71/09/656077109.db2.gz CEDLWBYODZPZIW-NVXWUHKLSA-N 0 1 308.381 3.181 10 30 DGEEMN [O-]C(N[C@@H]1COc2ccccc21)=[NH+][C@@H]1CCc2ccccc2C1 ZINC000328713916 656077112 /nfs/dbraw/zinc/07/71/12/656077112.db2.gz CEDLWBYODZPZIW-NVXWUHKLSA-N 0 1 308.381 3.181 10 30 DGEEMN C#Cc1cccc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)c1 ZINC000025961637 656221187 /nfs/dbraw/zinc/22/11/87/656221187.db2.gz DYEIRKGNOFYFNQ-UHFFFAOYSA-N 0 1 305.312 3.449 10 30 DGEEMN CCCCCCCC(=O)NCCc1nnc(-c2ccccc2)[nH]1 ZINC000162852115 656422544 /nfs/dbraw/zinc/42/25/44/656422544.db2.gz USWDSOLRANCVLE-UHFFFAOYSA-N 0 1 314.433 3.491 10 30 DGEEMN C=CCc1cc(OC)cc(CN2CCO[C@@H]3CCCC[C@@H]32)c1O ZINC000164142386 658919241 /nfs/dbraw/zinc/91/92/41/658919241.db2.gz SKYAFYIUVSTMBB-ZWKOTPCHSA-N 0 1 317.429 3.273 10 30 DGEEMN N#Cc1ccc(OCC[NH2+]Cc2cc(Cl)ccc2[O-])cc1 ZINC000174560721 659438712 /nfs/dbraw/zinc/43/87/12/659438712.db2.gz CPNOGFSMXGIKNR-UHFFFAOYSA-N 0 1 302.761 3.086 10 30 DGEEMN C[C@@H](NCCOc1ccc(C#N)cc1)c1cccnc1Cl ZINC000090107113 662253169 /nfs/dbraw/zinc/25/31/69/662253169.db2.gz KBLIFHXVRIWJPF-GFCCVEGCSA-N 0 1 301.777 3.336 10 30 DGEEMN C=CCc1cc(CN2CCO[C@H]3CCCC[C@H]32)c(O)c(OC)c1 ZINC000247143015 662302367 /nfs/dbraw/zinc/30/23/67/662302367.db2.gz XFAOGNTWANQAOQ-SJORKVTESA-N 0 1 317.429 3.273 10 30 DGEEMN C=CC[C@H](CO)NCc1cc(Cl)c(C)cc1Br ZINC000449236197 240084467 /nfs/dbraw/zinc/08/44/67/240084467.db2.gz JERZJMFMJDSVAE-LLVKDONJSA-N 0 1 318.642 3.438 10 30 DGEEMN C[C@H](NCCOc1ccc(C#N)cc1)c1nc2ccccc2n1C ZINC000091376303 193049704 /nfs/dbraw/zinc/04/97/04/193049704.db2.gz WGCNUBHIHLFBGS-AWEZNQCLSA-N 0 1 320.396 3.175 10 30 DGEEMN CCN(Cc1cnc2ccc(C#N)cn12)[C@@H](C)c1cccc(O)c1 ZINC000091974999 193134804 /nfs/dbraw/zinc/13/48/04/193134804.db2.gz YWSJFQHSKSCSBH-AWEZNQCLSA-N 0 1 320.396 3.495 10 30 DGEEMN C=CCC[C@H](O)CN1CCN([C@H](C)c2ccccc2Cl)CC1 ZINC000472743990 244312584 /nfs/dbraw/zinc/31/25/84/244312584.db2.gz CMCGOCPNXIQKPT-CVEARBPZSA-N 0 1 322.880 3.346 10 30 DGEEMN N#Cc1ccc2ncc(CNCc3cc4ccccc4o3)n2c1 ZINC000123317476 284236097 /nfs/dbraw/zinc/23/60/97/284236097.db2.gz NSALVJVRYBXZLM-UHFFFAOYSA-N 0 1 302.337 3.242 10 30 DGEEMN CCN(Cc1ccccc1)[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000120043077 195086861 /nfs/dbraw/zinc/08/68/61/195086861.db2.gz JKAREFQJAXLUDA-HNNXBMFYSA-N 0 1 307.397 3.407 10 30 DGEEMN C=C(C)COc1cc(CN[C@H](C)c2cn[nH]c2)ccc1OC ZINC000270143525 208205066 /nfs/dbraw/zinc/20/50/66/208205066.db2.gz BJIQVVZATSIVPH-CYBMUJFWSA-N 0 1 301.390 3.224 10 30 DGEEMN C=CCOc1ccccc1CN1CCC[C@H]1C(=O)N(CC)CC ZINC000092510201 400178215 /nfs/dbraw/zinc/17/82/15/400178215.db2.gz NUHDCDKUABSZCV-KRWDZBQOSA-N 0 1 316.445 3.084 10 30 DGEEMN N#Cc1ccc(CNC/C=C\c2ccccc2[N+](=O)[O-])c(F)c1 ZINC000609239358 400154153 /nfs/dbraw/zinc/15/41/53/400154153.db2.gz PMPRRJJAPLYCPV-HYXAFXHYSA-N 0 1 311.316 3.409 10 30 DGEEMN COc1cc(C)c(CNCc2ccc(C#N)cc2F)cc1OC ZINC000610583382 400277755 /nfs/dbraw/zinc/27/77/55/400277755.db2.gz UYDIYSLSSHXDRR-UHFFFAOYSA-N 0 1 314.360 3.313 10 30 DGEEMN C=CCOc1ccccc1CNCc1ccc([S@](C)=O)cc1 ZINC000610591653 400280038 /nfs/dbraw/zinc/28/00/38/400280038.db2.gz DYZXVEXKZZORAK-QFIPXVFZSA-N 0 1 315.438 3.279 10 30 DGEEMN CC(=Cc1ccc(C(C)(C)C#N)cc1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000594540278 401104994 /nfs/dbraw/zinc/10/49/94/401104994.db2.gz AFWLIXOLOYJDDD-FMIVXFBMSA-N 0 1 318.380 3.312 10 30 DGEEMN C=CC[C@H]1CCCC[C@H]1NC(=O)c1c[nH]c2ccccc2c1=O ZINC000622134762 401350619 /nfs/dbraw/zinc/35/06/19/401350619.db2.gz NILHNKMRPOQNFS-XJKSGUPXSA-N 0 1 310.397 3.393 10 30 DGEEMN C=CC[C@@H]1CCCC[C@H]1NC(=O)c1c[nH]c2ccccc2c1=O ZINC000622134761 401350690 /nfs/dbraw/zinc/35/06/90/401350690.db2.gz NILHNKMRPOQNFS-CZUORRHYSA-N 0 1 310.397 3.393 10 30 DGEEMN C=CCC[C@H](NCc1n[nH]c(C2CCOCC2)n1)c1ccco1 ZINC000631691827 401536886 /nfs/dbraw/zinc/53/68/86/401536886.db2.gz BUDWLISJGDRYME-AWEZNQCLSA-N 0 1 316.405 3.089 10 30 DGEEMN C=CC(C)(C)CCNC(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000623342520 401495337 /nfs/dbraw/zinc/49/53/37/401495337.db2.gz DKOLMGRDTDGYDK-HNNXBMFYSA-N 0 1 319.449 3.318 10 30 DGEEMN C=CC(C)(C)CCNCc1c(Cl)cccc1S(C)(=O)=O ZINC000623593136 401552272 /nfs/dbraw/zinc/55/22/72/401552272.db2.gz VDQHYBMWRZTYEO-UHFFFAOYSA-N 0 1 315.866 3.435 10 30 DGEEMN C[C@H](Cn1cccn1)[NH+]=C([O-])N1CCC[C@]2(CC=CCC2)C1 ZINC000329701662 228955722 /nfs/dbraw/zinc/95/57/22/228955722.db2.gz HOOWNUANYDGCMZ-NVXWUHKLSA-N 0 1 302.422 3.008 10 30 DGEEMN CC#CCN1CCC([C@H]2C(=O)Nc3cc(Cl)ccc32)CC1 ZINC000369620796 275441361 /nfs/dbraw/zinc/44/13/61/275441361.db2.gz HIYUFKGTXMKWBW-MRXNPFEDSA-N 0 1 302.805 3.111 10 30 DGEEMN C=CCCC[N@H+](C)[C@H](C)C(=O)N[C@@H](C)c1ccccc1OC ZINC000076737834 431561869 /nfs/dbraw/zinc/56/18/69/431561869.db2.gz OZVBIODKITZPGG-LSDHHAIUSA-N 0 1 304.434 3.159 10 30 DGEEMN Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1cc(C#N)cs1 ZINC000122811320 431845432 /nfs/dbraw/zinc/84/54/32/431845432.db2.gz XBOWNIMRSVWFKB-HNNXBMFYSA-N 0 1 300.431 3.307 10 30 DGEEMN N#CC(C(=O)c1scnc1C1CC1)c1nc2ccccc2[nH]1 ZINC000089964422 431887550 /nfs/dbraw/zinc/88/75/50/431887550.db2.gz CVIPIVABQKICGJ-SNVBAGLBSA-N 0 1 308.366 3.387 10 30 DGEEMN C=CCc1cccc(C(C)C)c1NC(=O)N(C)Cc1nnc[nH]1 ZINC000191429336 432263597 /nfs/dbraw/zinc/26/35/97/432263597.db2.gz GEJNWVIRVHLUIC-UHFFFAOYSA-N 0 1 313.405 3.321 10 30 DGEEMN CO[C@@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CC[C@H]1C ZINC000251944473 432373696 /nfs/dbraw/zinc/37/36/96/432373696.db2.gz UXGDBOMZDFKNET-CZUORRHYSA-N 0 1 311.347 3.414 10 30 DGEEMN CC(C)[C@](C)(C#N)NC(=O)CN[C@H](C)c1ccc(Cl)s1 ZINC000193113235 432450286 /nfs/dbraw/zinc/45/02/86/432450286.db2.gz CTBPHKPHTSBESP-YGRLFVJLSA-N 0 1 313.854 3.107 10 30 DGEEMN C=CC[C@H](CO)N[C@H](C)c1ccc(F)cc1Br ZINC000186701794 432623934 /nfs/dbraw/zinc/62/39/34/432623934.db2.gz ZJEDGQGGFCANPN-MWLCHTKSSA-N 0 1 302.187 3.176 10 30 DGEEMN Cc1ccn(-c2ccccc2NC(=O)c2ccc(C#N)c(O)c2)n1 ZINC000188784113 432745476 /nfs/dbraw/zinc/74/54/76/432745476.db2.gz FUYQKUWZUPRBTE-UHFFFAOYSA-N 0 1 318.336 3.010 10 30 DGEEMN C=CC[C@@H](Cc1ccccc1)NC(=O)c1cnccc1N(C)C ZINC000413979566 433334209 /nfs/dbraw/zinc/33/42/09/433334209.db2.gz BMXVPHQUDVBKDN-INIZCTEOSA-N 0 1 309.413 3.065 10 30 DGEEMN C=CCOCCCC(=O)Nc1cccc2c1CN(C1CC1)C2 ZINC000377188914 433850858 /nfs/dbraw/zinc/85/08/58/433850858.db2.gz NKSHIDGVCYOORJ-UHFFFAOYSA-N 0 1 300.402 3.086 10 30 DGEEMN C[N@H+]1CCC[C@H](CNC(=O)CC(C)(C)C#N)[C@@H]1c1cccs1 ZINC000377461799 433886123 /nfs/dbraw/zinc/88/61/23/433886123.db2.gz BNCMIKUIRUGTRS-CZUORRHYSA-N 0 1 319.474 3.187 10 30 DGEEMN C=C(C)CN(Cc1ccccc1)C(=O)N[C@H]1CCc2nc[nH]c2C1 ZINC000378057217 434071397 /nfs/dbraw/zinc/07/13/97/434071397.db2.gz KCLJUYAGSNUSED-INIZCTEOSA-N 0 1 324.428 3.055 10 30 DGEEMN C[C@@H](C(=O)NC1CCC(C)CC1)N1CCC[C@H](n2cccn2)C1 ZINC000328690213 434301067 /nfs/dbraw/zinc/30/10/67/434301067.db2.gz IIKSHQZZIVWUIQ-XGHPGWEVSA-N 0 1 318.465 3.444 10 30 DGEEMN O=C(N[C@@H]1CCCCC12CCCC2)[C@@H]1CCc2[nH]nnc2C1 ZINC000329736632 434470516 /nfs/dbraw/zinc/47/05/16/434470516.db2.gz LOLBXEYXRAYJPR-IUODEOHRSA-N 0 1 302.422 3.369 10 30 DGEEMN O=C(N[C@@H]1CCCCC12CCCC2)[C@@H]1CCc2nn[nH]c2C1 ZINC000329736632 434470524 /nfs/dbraw/zinc/47/05/24/434470524.db2.gz LOLBXEYXRAYJPR-IUODEOHRSA-N 0 1 302.422 3.369 10 30 DGEEMN C=CCCCCCN(C)C(=O)c1cc(-c2ccn(C)c2)[nH]n1 ZINC000574050876 434947279 /nfs/dbraw/zinc/94/72/79/434947279.db2.gz BAZLMHJAZTXNQD-UHFFFAOYSA-N 0 1 300.406 3.234 10 30 DGEEMN C=CCCC[N@H+](C)Cc1oc(-c2ccccc2)nc1C(=O)[O-] ZINC000566360893 435286586 /nfs/dbraw/zinc/28/65/86/435286586.db2.gz CGLFGCIZHCQTKF-UHFFFAOYSA-N 0 1 300.358 3.438 10 30 DGEEMN C=C(C)CN(CC)C(=O)CN1CC[C@](C)(c2ccc(F)cc2)C1 ZINC000483411897 435518470 /nfs/dbraw/zinc/51/84/70/435518470.db2.gz RPZXQSFVGAYREH-IBGZPJMESA-N 0 1 318.436 3.214 10 30 DGEEMN C=C(C)C[C@H](C)C(=O)Nc1[nH]c(CCCC)nc1C(=O)OCC ZINC000485669679 435574570 /nfs/dbraw/zinc/57/45/70/435574570.db2.gz PMDDQHSMGCZNEY-LBPRGKRZSA-N 0 1 321.421 3.470 10 30 DGEEMN CC[C@H](NCCC(=O)Nc1cccc(C#N)c1)c1nccs1 ZINC000185120309 323381613 /nfs/dbraw/zinc/38/16/13/323381613.db2.gz CZPGNVPCBLRZOK-AWEZNQCLSA-N 0 1 314.414 3.084 10 30 DGEEMN C[C@H](c1cccc(F)c1)N1CCN(CCCSCC#N)CC1 ZINC000159490321 332143484 /nfs/dbraw/zinc/14/34/84/332143484.db2.gz BFDUJNVDMCWPNQ-OAHLLOKOSA-N 0 1 321.465 3.151 10 30 DGEEMN C=C(C)[C@H](NC(=O)CN1CC[C@@H](C)C1)c1ccc(F)c(F)c1 ZINC000580209558 333009860 /nfs/dbraw/zinc/00/98/60/333009860.db2.gz BFBLFURFSAFLHF-PXAZEXFGSA-N 0 1 308.372 3.040 10 30 DGEEMN C=CCn1c(C)cc(C(=O)CN2CCC[C@H](COC)CC2)c1C ZINC000452097784 534433312 /nfs/dbraw/zinc/43/33/12/534433312.db2.gz ZUXYUHYGICUKOD-KRWDZBQOSA-N 0 1 318.461 3.222 10 30 DGEEMN C=C(C)CCN1CCC[C@@H]1C(=O)Nc1cc(C)ccc1OC ZINC000351874374 526444146 /nfs/dbraw/zinc/44/41/46/526444146.db2.gz ITLKGALWUMJHOX-MRXNPFEDSA-N 0 1 302.418 3.373 10 30 DGEEMN C=CCC(C)(C)CNC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000432109869 527009143 /nfs/dbraw/zinc/00/91/43/527009143.db2.gz GVOGRPQRBSHSQE-UHFFFAOYSA-N 0 1 321.440 3.289 10 30 DGEEMN C=CCC[C@H](N[C@@H]1C[C@H](OCC)[C@@H]1n1cccn1)c1ccco1 ZINC000340532575 527488252 /nfs/dbraw/zinc/48/82/52/527488252.db2.gz KUBBHZWSGAQZAX-CIRFHOKZSA-N 0 1 315.417 3.492 10 30 DGEEMN C=C[C@H]1CCCCN1Cc1cccc(N(CC)CCOC)n1 ZINC000352355058 527605571 /nfs/dbraw/zinc/60/55/71/527605571.db2.gz ATSKQWGZHIMWEQ-KRWDZBQOSA-N 0 1 303.450 3.095 10 30 DGEEMN Brc1cncc2[nH]cc(C#CCN3CCCCC3)c21 ZINC000725246310 549811342 /nfs/dbraw/zinc/81/13/42/549811342.db2.gz USIQMUUDDMGXKB-UHFFFAOYSA-N 0 1 318.218 3.163 10 30 DGEEMN C#CCOc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1 ZINC000730995850 574541009 /nfs/dbraw/zinc/54/10/09/574541009.db2.gz KYXYMCGASMXSSH-UHFFFAOYSA-N 0 1 321.423 3.178 10 30 DGEEMN Cc1ccc(N=NC2CCN(Cc3ccccn3)C[C@@H]2C)nc1 ZINC000734365128 574658006 /nfs/dbraw/zinc/65/80/06/574658006.db2.gz CCYHSNLWVUNBMV-HNNXBMFYSA-N 0 1 309.417 3.095 10 30 DGEEMN C#CCN1CCC[C@@H]1COC(=O)/C=C(\C)c1ccccc1Cl ZINC000729812182 575263946 /nfs/dbraw/zinc/26/39/46/575263946.db2.gz OGJBEKCVIOGCTM-OKFGHLOFSA-N 0 1 317.816 3.384 10 30 DGEEMN C=CCCCN(C)Cn1cc(-c2ccc([N+](=O)[O-])cc2)cn1 ZINC000119724687 621721380 /nfs/dbraw/zinc/72/13/80/621721380.db2.gz KRBUWVGCNICDKX-UHFFFAOYSA-N 0 1 300.362 3.314 10 30 DGEEMN C#CCCN1CCN(Cc2cc(Cl)nc3ccccc23)CC1 ZINC000129520744 625672043 /nfs/dbraw/zinc/67/20/43/625672043.db2.gz PASVSDDUCXPPLJ-UHFFFAOYSA-N 0 1 313.832 3.029 10 30 DGEEMN C#CCCOc1ccc(CN[C@@H](C)c2ccncc2OC)cc1 ZINC000189571942 658141017 /nfs/dbraw/zinc/14/10/17/658141017.db2.gz CPPDLKHKEQDROW-HNNXBMFYSA-N 0 1 310.397 3.343 10 30 DGEEMN C[C@@H](NCc1ccc(C#N)o1)c1ccc(N2CCCC2=O)cc1 ZINC000174308882 659429091 /nfs/dbraw/zinc/42/90/91/659429091.db2.gz BMLSNKXALXLYJH-CYBMUJFWSA-N 0 1 309.369 3.129 10 30 DGEEMN C=CCN(Cc1cccc([N+](=O)[O-])c1)C[C@H](O)c1ccccc1 ZINC000068825680 659965919 /nfs/dbraw/zinc/96/59/19/659965919.db2.gz SMEJASXBSBYAGT-SFHVURJKSA-N 0 1 312.369 3.316 10 30 DGEEMN N#CC(C(=O)Cc1ccc2c(c1)CCC2)c1nc2ccccc2[nH]1 ZINC000048789668 661895719 /nfs/dbraw/zinc/89/57/19/661895719.db2.gz BOCYVWJGALEVBS-MRXNPFEDSA-N 0 1 315.376 3.471 10 30 DGEEMN C[C@@H]1C[C@H](CC(=O)C(C#N)C(=O)N2CCCC2)CC(C)(C)C1 ZINC000245402627 662232349 /nfs/dbraw/zinc/23/23/49/662232349.db2.gz IUHBRGKCZZRHBH-KFWWJZLASA-N 0 1 304.434 3.170 10 30 DGEEMN Cc1csc(C(C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000089492525 662244776 /nfs/dbraw/zinc/24/47/76/662244776.db2.gz JOYXHPUWDBXATE-VUDBWIFFSA-N 0 1 303.774 3.390 10 30 DGEEMN Cc1csc([C@@H](C#N)C(=O)C=Cc2ccnc(Cl)c2)n1 ZINC000089492525 662244778 /nfs/dbraw/zinc/24/47/78/662244778.db2.gz JOYXHPUWDBXATE-VUDBWIFFSA-N 0 1 303.774 3.390 10 30 DGEEMN COC(C)(C)[C@@H](C)NCc1ccc(Br)cc1C#N ZINC000720200617 662306377 /nfs/dbraw/zinc/30/63/77/662306377.db2.gz JNMADWZQRCITEC-SNVBAGLBSA-N 0 1 311.223 3.224 10 30 DGEEMN C=CCC1(C(=O)N2CCC[C@@H](c3nc[nH]n3)C2)CCCCC1 ZINC000450048034 1176216095 /nfs/dbraw/zinc/21/60/95/1176216095.db2.gz NHABKPGKIPRXGR-CQSZACIVSA-N 0 1 302.422 3.037 10 30 DGEEMN COc1ccc(/C(C)=C\C(=O)Nc2cc(C#N)ccc2O)cc1 ZINC000255470766 1203844717 /nfs/dbraw/zinc/84/47/17/1203844717.db2.gz GZFGYBOMTSIGRJ-XFXZXTDPSA-N 0 1 308.337 3.314 10 30 DGEEMN