smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC=CC=CC(=O)C(C#N)c1nc2ccccc2o1 ZINC000106141480 345930003 /nfs/dbraw/zinc/93/00/03/345930003.db2.gz CJGUFQRQTZTHRV-QMEIYDMWSA-N 0 3 252.273 3.136 50 30 CGEAHN CC(C)N(C(C)C)P(OCCC#N)OCCC#N ZINC000002569527 368466068 /nfs/dbraw/zinc/46/60/68/368466068.db2.gz LDHWBEHZLFDXCU-UHFFFAOYSA-N 0 3 271.301 3.193 50 30 in-vitro CGEAHN Cn1cccc1[C@H]1CCCN1Cc1ccc(C#N)cc1 ZINC000009112947 170363858 /nfs/dbraw/zinc/36/38/58/170363858.db2.gz PFYFVDYHIHKXKS-QGZVFWFLSA-N 0 3 265.360 3.234 50 30 CGEAHN C=CCOc1ccc(CN[C@H](C)c2c(C)nn(C)c2C)cc1 ZINC000078757975 345621639 /nfs/dbraw/zinc/62/16/39/345621639.db2.gz WKNJPIODXBBDBE-CYBMUJFWSA-N 0 3 299.418 3.453 50 30 CGEAHN N#Cc1ccccc1-c1ccc(CN2CCC(O)CC2)cc1 ZINC000057561407 283213569 /nfs/dbraw/zinc/21/35/69/283213569.db2.gz YIDUCXCJLSHWKG-UHFFFAOYSA-N 0 3 292.382 3.182 50 30 CGEAHN C=CCNCCOc1ccc(Br)cc1Cl ZINC000003000522 368488525 /nfs/dbraw/zinc/48/85/25/368488525.db2.gz ICHRDCAMDIGGEI-UHFFFAOYSA-N 0 3 290.588 3.257 50 30 CGEAHN C=CCN(CC=C)CCCOc1ccc([N+](=O)[O-])c(C)c1 ZINC000004985690 368559703 /nfs/dbraw/zinc/55/97/03/368559703.db2.gz PFYZMSMVJAZKGW-UHFFFAOYSA-N 0 3 290.363 3.346 50 30 CGEAHN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCCCC#N ZINC000057626662 369543154 /nfs/dbraw/zinc/54/31/54/369543154.db2.gz DRYCMYZKZJEYTP-LBPRGKRZSA-N 0 3 261.325 3.281 50 30 CGEAHN CC1CCN(CC#C[C@@]2(C)CCCC(C)(C)O2)CC1 ZINC000006668113 278536881 /nfs/dbraw/zinc/53/68/81/278536881.db2.gz YVBPTSCKCRTGHO-QGZVFWFLSA-N 0 3 263.425 3.460 50 30 CGEAHN CC(C)(O)CCc1ccc(CN2CCC(C#N)CC2)cc1 ZINC000072447661 327110863 /nfs/dbraw/zinc/11/08/63/327110863.db2.gz ZJWKJZHTKROBCZ-UHFFFAOYSA-N 0 3 286.419 3.126 50 30 CGEAHN N#CC1CCN(CCc2cccc(OC(F)(F)F)c2)CC1 ZINC000097020337 185152857 /nfs/dbraw/zinc/15/28/57/185152857.db2.gz PWKIWNKNHGBYGG-UHFFFAOYSA-N 0 3 298.308 3.363 50 30 CGEAHN C[C@H]1c2cc(F)ccc2CCN1CCCSCC#N ZINC000074990999 345489738 /nfs/dbraw/zinc/48/97/38/345489738.db2.gz BFVSMHOIAXVIAD-LBPRGKRZSA-N 0 3 278.396 3.392 50 30 CGEAHN C=CCN(CC=C)CCCOc1ccc(C)cc1OC ZINC000002839796 368481752 /nfs/dbraw/zinc/48/17/52/368481752.db2.gz ZMPIDFOGOOUQBS-UHFFFAOYSA-N 0 3 275.392 3.447 50 30 CGEAHN C=CCOc1ccc(Br)cc1CNCC ZINC000002887234 368484545 /nfs/dbraw/zinc/48/45/45/368484545.db2.gz RGNGFMQFTQBQPG-UHFFFAOYSA-N 0 3 270.170 3.123 50 30 CGEAHN C=CC[C@@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1 ZINC000019905388 368778836 /nfs/dbraw/zinc/77/88/36/368778836.db2.gz CBQMAJLPPKKVSK-RISCZKNCSA-N 0 3 258.321 3.302 50 30 CGEAHN C[C@H](NCc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000052658429 369470023 /nfs/dbraw/zinc/47/00/23/369470023.db2.gz LZPLZRAKSPOSLE-ZDUSSCGKSA-N 0 3 294.354 3.180 50 30 CGEAHN C=CCCC(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1 ZINC000079558308 369971590 /nfs/dbraw/zinc/97/15/90/369971590.db2.gz OLKHVIWAARTYGR-DOTOQJQBSA-N 0 3 286.419 3.122 50 30 CGEAHN CCC#CCN1CCC[C@H](c2nccn2C(C)C)C1 ZINC000095367100 370178985 /nfs/dbraw/zinc/17/89/85/370178985.db2.gz NQABWYQBZQLTQZ-HNNXBMFYSA-N 0 3 259.397 3.057 50 30 CGEAHN CN(C)/C=C/C=C/C=C1/CCC/C(=C\C=C\N(C)C)C1=O ZINC000049586603 392054757 /nfs/dbraw/zinc/05/47/57/392054757.db2.gz NRJNKEWIQGWMPD-PFKLRJQQSA-N 0 3 286.419 3.299 50 30 biogenic CGEAHN CC(C)C[C@H]1CN(Cc2ccccc2C#N)CC[C@@]1(C)O ZINC000067871336 392161458 /nfs/dbraw/zinc/16/14/58/392161458.db2.gz LAQASOWRPLCABI-ZWKOTPCHSA-N 0 3 286.419 3.177 50 30 CGEAHN C=CCc1cc(Cl)ccc1OCCOCCN(C)C ZINC000002825447 368481255 /nfs/dbraw/zinc/48/12/55/368481255.db2.gz XCHSDYOLWFHBLV-UHFFFAOYSA-N 0 3 283.799 3.026 50 30 CGEAHN Fc1ccc(CCNCC#Cc2ccccc2)cc1 ZINC000013945997 368670767 /nfs/dbraw/zinc/67/07/67/368670767.db2.gz MRBGQRDOTSMGNV-UHFFFAOYSA-N 0 3 253.320 3.010 50 30 CGEAHN CCN(CCC(=O)Nc1ccccc1C#N)Cc1ccco1 ZINC000057379319 369535716 /nfs/dbraw/zinc/53/57/16/369535716.db2.gz DONRNDXSDDVCHV-UHFFFAOYSA-N 0 3 297.358 3.002 50 30 CGEAHN N#Cc1ccc(Oc2ccc(CN3CCCC3)cc2F)nc1 ZINC000067754639 369727235 /nfs/dbraw/zinc/72/72/35/369727235.db2.gz CXBVSAYFRQXJOU-UHFFFAOYSA-N 0 3 297.333 3.480 50 30 CGEAHN Cc1cc(C)n(C[C@H]2CCCN2Cc2ccc(C#N)cc2)n1 ZINC000070003721 369776484 /nfs/dbraw/zinc/77/64/84/369776484.db2.gz NENFLKROVMZOJI-GOSISDBHSA-N 0 3 294.402 3.036 50 30 CGEAHN CN1CCC(C(=O)Nc2ccccc2)=C1Nc1ccccc1 ZINC000101922045 370297373 /nfs/dbraw/zinc/29/73/73/370297373.db2.gz RUEOJKDVYVEKDD-CWFNNOHCSA-N 0 3 293.370 3.307 50 30 CGEAHN N#Cc1ccc(CN2c3ccccc3N3CCCN=C23)cc1 ZINC000253470536 377695364 /nfs/dbraw/zinc/69/53/64/377695364.db2.gz CHFHSQQFALLSNX-UHFFFAOYSA-N 0 3 288.354 3.145 50 30 CGEAHN N#Cc1ccnc(N[C@H](CN2CCCC2)c2ccccc2)c1 ZINC000283486981 380067414 /nfs/dbraw/zinc/06/74/14/380067414.db2.gz HLUZNNQJIQJTQZ-QGZVFWFLSA-N 0 3 292.386 3.202 50 30 CGEAHN C=CCn1cc(CN[C@H](C)C2=CCCCC2)c(C)n1 ZINC000055054782 392095536 /nfs/dbraw/zinc/09/55/36/392095536.db2.gz FICPLRPFQGRUPC-CYBMUJFWSA-N 0 3 259.397 3.356 50 30 CGEAHN O[C@](C#CCN1CCCCCC1)(c1ccccc1)C1CC1 ZINC000004805077 170019645 /nfs/dbraw/zinc/01/96/45/170019645.db2.gz QBRNKXZNBICJCR-LJQANCHMSA-N 0 3 283.415 3.164 50 30 CGEAHN CC=CC=CC(=O)C(C#N)c1nc2ccccc2o1 ZINC000049005399 416462024 /nfs/dbraw/zinc/46/20/24/416462024.db2.gz CJGUFQRQTZTHRV-DGUGFVOFSA-N 0 3 252.273 3.136 50 30 CGEAHN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1ccc(OC)nc1 ZINC001506395243 937989468 /nfs/dbraw/zinc/98/94/68/937989468.db2.gz FKGYNVIBTLDWGG-UKRRQHHQSA-N 0 3 258.365 3.185 50 30 CGEAHN N#Cc1ccc(CN2CC[C@@H](O)C[C@H]2c2ccccc2)cc1 ZINC000602220991 347941913 /nfs/dbraw/zinc/94/19/13/347941913.db2.gz MQMSYCHVJCZZLV-MOPGFXCFSA-N 0 3 292.382 3.256 50 30 CGEAHN COc1ccccc1NC(=O)C(C#N)Cc1cccs1 ZINC000000419739 368362614 /nfs/dbraw/zinc/36/26/14/368362614.db2.gz PCYVNTHHGLNUTG-NSHDSACASA-N 0 3 286.356 3.078 50 30 CGEAHN CC(C)[C@@](O)(CC#CCN1CCCC1)c1ccccc1 ZINC000001806257 368439222 /nfs/dbraw/zinc/43/92/22/368439222.db2.gz OYSCCQXOURQVRE-SFHVURJKSA-N 0 3 271.404 3.020 50 30 CGEAHN N#CC(C(=O)C1CCCCC1)c1nc2ccccc2[nH]1 ZINC000004005306 368525481 /nfs/dbraw/zinc/52/54/81/368525481.db2.gz HSBMKQZKXKRZHQ-LBPRGKRZSA-N 0 3 267.332 3.319 50 30 CGEAHN N#Cc1ccc(CNC[C@H](O)c2ccc(Cl)cc2)cc1 ZINC000037749058 369105034 /nfs/dbraw/zinc/10/50/34/369105034.db2.gz BWYZRUVKXFBMCF-INIZCTEOSA-N 0 3 286.762 3.035 50 30 CGEAHN CN(C)c1ccc(CNCc2ccc(C#N)cc2)cc1F ZINC000058195538 369558200 /nfs/dbraw/zinc/55/82/00/369558200.db2.gz YVHWNBVOKGMEQR-UHFFFAOYSA-N 0 3 283.350 3.053 50 30 CGEAHN C[C@@H]1CN(C)c2ccccc2CN1CCC(C)(C)C#N ZINC000095446899 370195157 /nfs/dbraw/zinc/19/51/57/370195157.db2.gz DVIMNRBQMAEPKA-CQSZACIVSA-N 0 3 271.408 3.267 50 30 CGEAHN C=CCN1C[C@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000102774946 370310620 /nfs/dbraw/zinc/31/06/20/370310620.db2.gz GCJXHLAUPMDQPQ-OFQRWUPVSA-N 0 3 273.376 3.128 50 30 CGEAHN CN(Cc1cn2ccccc2c1C#N)C1CCCC1 ZINC000170627766 372644927 /nfs/dbraw/zinc/64/49/27/372644927.db2.gz FQJREGJGOZLMLS-UHFFFAOYSA-N 0 3 253.349 3.185 50 30 CGEAHN CC(C)c1csc(C(C#N)C(=O)c2cccn2C)n1 ZINC000080457684 392221594 /nfs/dbraw/zinc/22/15/94/392221594.db2.gz XRENREDUQYSEPW-JTQLQIEISA-N 0 3 273.361 3.095 50 30 CGEAHN Cc1ccccc1NC(=O)C(C#N)C(=O)c1ccc(F)cc1 ZINC000103503607 397649302 /nfs/dbraw/zinc/64/93/02/397649302.db2.gz GLYZGPFMZXUZJM-CQSZACIVSA-N 0 3 296.301 3.095 50 30 CGEAHN C=C(C)CN(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 ZINC000045003474 397621749 /nfs/dbraw/zinc/62/17/49/397621749.db2.gz VVSQLYFQCOAWAH-UHFFFAOYSA-N 0 3 284.403 3.119 50 30 CGEAHN CC(C)C(=N)NOC(=O)c1ccc(Cl)cc1Cl ZINC000004723193 170005745 /nfs/dbraw/zinc/00/57/45/170005745.db2.gz NEEFJPLZLVRHEF-UHFFFAOYSA-N 0 3 275.135 3.078 50 30 CGEAHN C=CCc1cc(OC)ccc1OCCN(CC=C)CC=C ZINC000020272533 171127478 /nfs/dbraw/zinc/12/74/78/171127478.db2.gz SLQSWSOQHLHPSH-UHFFFAOYSA-N 0 3 287.403 3.477 50 30 CGEAHN CC(C)[C@@](O)(C#CCN1CCCCCC1)c1ccccc1 ZINC000000198373 277852557 /nfs/dbraw/zinc/85/25/57/277852557.db2.gz DQUHFQVVRNLLMI-IBGZPJMESA-N 0 3 285.431 3.410 50 30 CGEAHN CC(c1cccs1)[N+](=O)[C@H](C)C(=N[O-])c1ccccc1 ZINC000885977594 637340859 /nfs/dbraw/zinc/34/08/59/637340859.db2.gz FWHATFQLFJSAGY-KLJRHWARSA-N 0 3 288.372 3.334 50 30 CGEAHN CN(C)CCOc1ccccc1-c1ccc(C#N)cc1 ZINC000096132540 185104724 /nfs/dbraw/zinc/10/47/24/185104724.db2.gz GWKFDAYOFLCWJH-UHFFFAOYSA-N 0 3 266.344 3.166 50 30 CGEAHN C[C@@H]1c2cc(F)ccc2CCN1CCCSCC#N ZINC000074990998 345489969 /nfs/dbraw/zinc/48/99/69/345489969.db2.gz BFVSMHOIAXVIAD-GFCCVEGCSA-N 0 3 278.396 3.392 50 30 CGEAHN N#Cc1nc(-c2ccccc2)oc1NCCN1CCCCC1 ZINC000000071062 368281676 /nfs/dbraw/zinc/28/16/76/368281676.db2.gz OGRPFJXLDRMBBN-UHFFFAOYSA-N 0 3 296.374 3.111 50 30 CGEAHN CSCC[C@](C#N)(CCN(C)C)c1ccccc1 ZINC000002168029 368449006 /nfs/dbraw/zinc/44/90/06/368449006.db2.gz RKXNRXNFQIGYCM-HNNXBMFYSA-N 0 3 262.422 3.153 50 30 CGEAHN C(#Cc1ccccc1)CNCCc1c[nH]c2ccccc12 ZINC000002440968 368455089 /nfs/dbraw/zinc/45/50/89/368455089.db2.gz VIBSDNBBUIRXDM-UHFFFAOYSA-N 0 3 274.367 3.352 50 30 CGEAHN CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C ZINC000100669648 370281565 /nfs/dbraw/zinc/28/15/65/370281565.db2.gz WZCMVJLPLZEZLZ-GZTJUZNOSA-N 0 3 287.363 3.265 50 30 CGEAHN CCC1S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000006870746 260024037 /nfs/dbraw/zinc/02/40/37/260024037.db2.gz HPSHQKXHRSEHCD-SECBINFHSA-N 0 3 299.193 3.078 50 30 CGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)c2ccc(F)cc2)c1 ZINC000103503962 397649327 /nfs/dbraw/zinc/64/93/27/397649327.db2.gz NHTDUHBNKQTXMZ-HNNXBMFYSA-N 0 3 296.301 3.095 50 30 CGEAHN C#CCN(C)CCCOc1ccc(Cl)cc1Cl ZINC000022200090 171372677 /nfs/dbraw/zinc/37/26/77/171372677.db2.gz BTFHLQRNAMSNLC-UHFFFAOYSA-N 0 3 272.175 3.327 50 30 world CGEAHN Cc1ccccc1C(=O)C(C#N)c1ccc(F)cn1 ZINC000098016228 230391275 /nfs/dbraw/zinc/39/12/75/230391275.db2.gz WMVATWYLXUSEHP-CYBMUJFWSA-N 0 3 254.264 3.019 50 30 CGEAHN C=CCN1CCC(NC(=O)N(CC)C2CCCCC2)CC1 ZINC000072270233 345408050 /nfs/dbraw/zinc/40/80/50/345408050.db2.gz YAXKFZLDAWQEPI-UHFFFAOYSA-N 0 3 293.455 3.001 50 30 CGEAHN CSCC[C@@](C#N)(CCN(C)C)c1ccccc1 ZINC000001649098 368426041 /nfs/dbraw/zinc/42/60/41/368426041.db2.gz RKXNRXNFQIGYCM-OAHLLOKOSA-N 0 3 262.422 3.153 50 30 CGEAHN CC1(C)[C@@H]2C/C(=N/O)[C@@](C)(NCc3ccccc3)C[C@@H]21 ZINC000016948541 368722218 /nfs/dbraw/zinc/72/22/18/368722218.db2.gz ATJXSBVUUDVVKY-ZOEXJRFPSA-N 0 3 272.392 3.431 50 30 CGEAHN C=C(C)CN(CC)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000067880468 369734176 /nfs/dbraw/zinc/73/41/76/369734176.db2.gz XXDSUKSBPJSBTI-UHFFFAOYSA-N 0 3 270.376 3.235 50 30 CGEAHN C=CCN(Cc1ccc(N2CCC[C@@H]2C)nc1)C(C)C ZINC000089929872 370050738 /nfs/dbraw/zinc/05/07/38/370050738.db2.gz CTPOFYMNZDQHPZ-HNNXBMFYSA-N 0 3 273.424 3.467 50 30 CGEAHN N#CCC1CCN(CCC(=O)c2ccc(F)cc2)CC1 ZINC000097082011 370221940 /nfs/dbraw/zinc/22/19/40/370221940.db2.gz BVKZMVVZFDREGP-UHFFFAOYSA-N 0 3 274.339 3.024 50 30 CGEAHN N#CC(C(=O)[C@@H]1C[C@@H]1c1ccco1)c1nc2ccccc2[nH]1 ZINC000084583238 541934007 /nfs/dbraw/zinc/93/40/07/541934007.db2.gz OEDQHAXEBYHUPH-QJPTWQEYSA-N 0 3 291.310 3.136 50 30 CGEAHN COc1ccc(N=C(c2ccccc2)N2CCOCC2)cc1 ZINC000252613970 377640359 /nfs/dbraw/zinc/64/03/59/377640359.db2.gz JFXXUTVQFVZXFX-UHFFFAOYSA-N 0 3 296.370 3.106 50 30 CGEAHN Cc1ccc(NC(=O)C(C#N)C(=O)CCC(C)C)c(C)c1 ZINC000103504732 397649259 /nfs/dbraw/zinc/64/92/59/397649259.db2.gz IZTYRYKXHWMYHG-AWEZNQCLSA-N 0 3 286.375 3.387 50 30 CGEAHN C#CCOc1ccccc1CNCCc1ccc(OC)cc1 ZINC000006558945 527128508 /nfs/dbraw/zinc/12/85/08/527128508.db2.gz VCLSCZUJOLVRGR-UHFFFAOYSA-N 0 3 295.382 3.040 50 30 CGEAHN CO[C@H](CN[C@H](C)c1cccc(C#N)c1)C1CCCC1 ZINC000595095953 347282773 /nfs/dbraw/zinc/28/27/73/347282773.db2.gz UJURXVGRIMSJHQ-CXAGYDPISA-N 0 3 272.392 3.414 50 30 CGEAHN CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1 ZINC000000142485 368301279 /nfs/dbraw/zinc/30/12/79/368301279.db2.gz OXRYYZVJHFXCNS-NSHDSACASA-N 0 3 278.739 3.033 50 30 CGEAHN Cc1nc(OCCN2CCCCC2)c(C#N)c2c1CCCC2 ZINC000012321206 368607768 /nfs/dbraw/zinc/60/77/68/368607768.db2.gz QSOJDUMDNQZZOG-UHFFFAOYSA-N 0 3 299.418 3.005 50 30 CGEAHN Cc1nc2ccccc2n1CCNCc1cccc(C#N)c1 ZINC000053138531 369478517 /nfs/dbraw/zinc/47/85/17/369478517.db2.gz FENOYWJDNOYVOU-UHFFFAOYSA-N 0 3 290.370 3.006 50 30 CGEAHN C=CCC1(CC=C)CCCCN1Cc1nccn1C ZINC000055413668 369516656 /nfs/dbraw/zinc/51/66/56/369516656.db2.gz VMOOEJMGPOPIJX-UHFFFAOYSA-N 0 3 259.397 3.297 50 30 CGEAHN Cc1c(CN[C@@H]2CCCC[C@H]2C(F)(F)F)cc(C#N)n1C ZINC000131728014 371126173 /nfs/dbraw/zinc/12/61/73/371126173.db2.gz DQNACVVCOVSMNT-ZIAGYGMSSA-N 0 3 299.340 3.416 50 30 CGEAHN C=CCc1ccccc1OCCOCCN1CCCCC1 ZINC000003460538 391917637 /nfs/dbraw/zinc/91/76/37/391917637.db2.gz DDSPNCDEJHBZAJ-UHFFFAOYSA-N 0 3 289.419 3.296 50 30 CGEAHN C=CCn1cc(CN[C@@H](C)C2=CCCCC2)c(C)n1 ZINC000055054780 392094812 /nfs/dbraw/zinc/09/48/12/392094812.db2.gz FICPLRPFQGRUPC-ZDUSSCGKSA-N 0 3 259.397 3.356 50 30 CGEAHN CCOc1ccc([C@H](C)NCc2cc(C#N)n(C)c2C)cc1 ZINC000032860476 262378896 /nfs/dbraw/zinc/37/88/96/262378896.db2.gz RDKSWJXXUXKLNE-ZDUSSCGKSA-N 0 3 297.402 3.455 50 30 CGEAHN CN1CCC(N=Nc2ccccc2C(F)(F)F)CC1 ZINC000032919024 326898303 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C[C@@H](NC[C@](C)(O)c1ccccc1)c1ccc(C#N)cc1 ZINC000052097890 369464450 /nfs/dbraw/zinc/46/44/50/369464450.db2.gz FDXWTFFSNQIAIE-KDOFPFPSSA-N 0 3 280.371 3.117 50 30 CGEAHN Cc1cnn(C[C@H]2CCCCN2Cc2cccc(C#N)c2)c1 ZINC000069663392 369766910 /nfs/dbraw/zinc/76/69/10/369766910.db2.gz UPPNKYBLHJBFMJ-GOSISDBHSA-N 0 3 294.402 3.118 50 30 CGEAHN CC1(CN2CCC(C#N)(c3ccccc3)CC2)CCOCC1 ZINC000215975289 376154397 /nfs/dbraw/zinc/15/43/97/376154397.db2.gz BPUISODWUKHPTC-UHFFFAOYSA-N 0 3 298.430 3.360 50 30 CGEAHN COC[C@H]1CCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000216362427 376163677 /nfs/dbraw/zinc/16/36/77/376163677.db2.gz QVAKXWLUKOLXJO-AWEZNQCLSA-N 0 3 296.370 3.287 50 30 CGEAHN C=CCn1c(=O)c(-c2ccccc2)c([O-])c2ccccc21 ZINC000071771126 392191009 /nfs/dbraw/zinc/19/10/09/392191009.db2.gz BIGJBQFOZAMKDI-INIZCTEOSA-N 0 3 277.323 3.186 50 30 CGEAHN C=CCN1c2ccccc2C(=O)C(c2ccccc2)C1=O ZINC000071771126 392191012 /nfs/dbraw/zinc/19/10/12/392191012.db2.gz BIGJBQFOZAMKDI-INIZCTEOSA-N 0 3 277.323 3.186 50 30 CGEAHN 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C=CCN(CC=C)CCOc1ccc(Cl)cc1 ZINC000020117898 368803721 /nfs/dbraw/zinc/80/37/21/368803721.db2.gz FAXSPXUBSRACSQ-UHFFFAOYSA-N 0 3 251.757 3.393 50 30 CGEAHN CCOC(=O)c1[nH]c2ccc(C)cc2c1N=C(C)N(C)C ZINC000252635659 377645651 /nfs/dbraw/zinc/64/56/51/377645651.db2.gz WZCMVJLPLZEZLZ-UHFFFAOYSA-N 0 3 287.363 3.265 50 30 CGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)c2ccc(F)cc2)c1 ZINC000103503965 397649019 /nfs/dbraw/zinc/64/90/19/397649019.db2.gz NHTDUHBNKQTXMZ-OAHLLOKOSA-N 0 3 296.301 3.095 50 30 CGEAHN Cc1cccnc1NC=C(Cl)C(=O)C(F)(F)F ZINC000006413576 170199612 /nfs/dbraw/zinc/19/96/12/170199612.db2.gz MADURHDUYNJPOK-FNORWQNLSA-N 0 3 264.634 3.014 50 30 CGEAHN C=CCOc1ccc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1 ZINC000020312611 171145201 /nfs/dbraw/zinc/14/52/01/171145201.db2.gz VAQKOWPYVDXHCP-DNVCBOLYSA-N 0 3 297.398 3.463 50 30 CGEAHN C=CCOc1ccccc1CN(C)CCc1ccccn1 ZINC000004980940 368559794 /nfs/dbraw/zinc/55/97/94/368559794.db2.gz HMEAXRYRWNXMMB-UHFFFAOYSA-N 0 3 282.387 3.321 50 30 CGEAHN N#Cc1c2c(c([NH+]3CCCCC3)[n-]c1=S)CCCC2 ZINC000018204262 368741937 /nfs/dbraw/zinc/74/19/37/368741937.db2.gz NPIDKNMRDDUJQH-UHFFFAOYSA-N 0 3 273.405 3.111 50 30 CGEAHN C#CCOc1ccc(Cl)cc1CNC1CCCC1 ZINC000045945625 369286941 /nfs/dbraw/zinc/28/69/41/369286941.db2.gz MQIDZOKTQSPZNG-UHFFFAOYSA-N 0 3 263.768 3.384 50 30 CGEAHN COc1ccc([C@@H](C)NCc2ccc(C#N)cc2)cc1OC ZINC000048367604 369343873 /nfs/dbraw/zinc/34/38/73/369343873.db2.gz FILJAPXJZWIDSK-CYBMUJFWSA-N 0 3 296.370 3.426 50 30 CGEAHN C=CCc1cc(OCC)cc(CN2CCSCC2)c1O ZINC000060030918 369584896 /nfs/dbraw/zinc/58/48/96/369584896.db2.gz SRSOYZCDGAGGQL-UHFFFAOYSA-N 0 3 293.432 3.068 50 30 CGEAHN C=CCOc1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1 ZINC000020312615 391939534 /nfs/dbraw/zinc/93/95/34/391939534.db2.gz VAQKOWPYVDXHCP-HNAYVOBHSA-N 0 3 297.398 3.463 50 30 CGEAHN C#CC(C)(C)N1C[C@H](C)[C@@](O)(c2ccccc2)C[C@@H]1C ZINC000016310431 391932922 /nfs/dbraw/zinc/93/29/22/391932922.db2.gz IAAKUFFGGFOSEZ-RLFYNMQTSA-N 0 3 271.404 3.016 50 30 CGEAHN Cc1ccc(C(=O)C(C#N)C(=O)Nc2ccccc2C)s1 ZINC000103503610 397649250 /nfs/dbraw/zinc/64/92/50/397649250.db2.gz ATGKJFLBJKUKSU-LBPRGKRZSA-N 0 3 298.367 3.326 50 30 CGEAHN CCN(/C=N/c1c(C#N)sc2nc3ccccc3n21)CC ZINC000005130554 170069222 /nfs/dbraw/zinc/06/92/22/170069222.db2.gz NNDQXBFOFHTVQG-LICLKQGHSA-N 0 3 297.387 3.422 50 30 CGEAHN Cn1c2ccccc2nc1C(C#N)C(=O)C1CCCCC1 ZINC000006397218 170198112 /nfs/dbraw/zinc/19/81/12/170198112.db2.gz ZFMRCDMIJSRRFC-CYBMUJFWSA-N 0 3 281.359 3.330 50 30 CGEAHN N#CC(C(=O)C1CCCCC1)c1nc2ccccc2[nH]1 ZINC000004005307 368526276 /nfs/dbraw/zinc/52/62/76/368526276.db2.gz HSBMKQZKXKRZHQ-GFCCVEGCSA-N 0 3 267.332 3.319 50 30 CGEAHN C[C@@H](CO)CN(Cc1ccccc1)Cc1cccc(C#N)c1 ZINC000055154809 369512348 /nfs/dbraw/zinc/51/23/48/369512348.db2.gz OMWRTQJNKKSYTH-MRXNPFEDSA-N 0 3 294.398 3.189 50 30 CGEAHN Cc1ccnc(C[C@@H](C)N(C)Cc2cccc(C#N)c2)c1 ZINC000055225760 369513205 /nfs/dbraw/zinc/51/32/05/369513205.db2.gz WRVZYTNPFYWWOL-OAHLLOKOSA-N 0 3 279.387 3.325 50 30 CGEAHN COc1cccc(C[C@H]2CCCN2CCCC#N)c1 ZINC000069420556 369759052 /nfs/dbraw/zinc/75/90/52/369759052.db2.gz ODEZPRGNRYLLML-OAHLLOKOSA-N 0 3 258.365 3.006 50 30 CGEAHN CC(C)c1csc(C(C#N)C(=O)c2cccn2C)n1 ZINC000080457686 392221752 /nfs/dbraw/zinc/22/17/52/392221752.db2.gz XRENREDUQYSEPW-SNVBAGLBSA-N 0 3 273.361 3.095 50 30 CGEAHN C=CCc1ccc(OCCN(CC=C)CC=C)c(OC)c1 ZINC000020272598 171127408 /nfs/dbraw/zinc/12/74/08/171127408.db2.gz JKZFXGOCQDLDMB-UHFFFAOYSA-N 0 3 287.403 3.477 50 30 CGEAHN c1ccc(CN(Cc2ccccc2)C[C@H]2CO2)cc1 ZINC000037390862 173173999 /nfs/dbraw/zinc/17/39/99/173173999.db2.gz NJVDPMFWASDKDP-KRWDZBQOSA-N 0 3 253.345 3.088 50 30 CGEAHN CCN(CC)CC#CC[C@](O)(c1ccccc1)C(C)C ZINC000096194464 279086366 /nfs/dbraw/zinc/08/63/66/279086366.db2.gz VYEAWZJBQMVIDW-GOSISDBHSA-N 0 3 273.420 3.266 50 30 CGEAHN C=CCN(CCCSC)Cc1ccccc1OC ZINC000067955586 518773917 /nfs/dbraw/zinc/77/39/17/518773917.db2.gz HZKDYSXZXLZEJY-UHFFFAOYSA-N 0 3 265.422 3.436 50 30 CGEAHN