smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1S/C(=N\c2cccc(Cl)c2Cl)NC1=O ZINC000005468166 170102130 /nfs/dbraw/zinc/10/21/30/170102130.db2.gz BWPQJCNEHOECPD-MRVPVSSYSA-N 0 3 289.187 3.623 50 30 CHEAHN C=CCOc1ccc(CNCc2ccccc2)cc1OCC ZINC000006355074 170194827 /nfs/dbraw/zinc/19/48/27/170194827.db2.gz BPEMSOJTVPITJU-UHFFFAOYSA-N 0 3 297.398 3.940 50 30 CHEAHN C=CCN(CC=C)CCOc1cccc(C(C)C)c1 ZINC000020272643 171127242 /nfs/dbraw/zinc/12/72/42/171127242.db2.gz LNFLGIFDEPRZLU-UHFFFAOYSA-N 0 3 259.393 3.863 50 30 CHEAHN Cc1ccccc1CN[C@H](C)c1ccc(C#N)cc1 ZINC000035256352 172086221 /nfs/dbraw/zinc/08/62/21/172086221.db2.gz BAGBGASOOKYGIY-CQSZACIVSA-N 0 3 250.345 3.718 50 30 CHEAHN COc1ccc([C@H](NCc2cccc(C#N)c2)C2CC2)cc1 ZINC000055043025 175567405 /nfs/dbraw/zinc/56/74/05/175567405.db2.gz SSVMAENJCFIKSO-LJQANCHMSA-N 0 3 292.382 3.808 50 30 CHEAHN C=CCOc1ccc(CNCc2cccs2)cc1OC ZINC000002178126 519036207 /nfs/dbraw/zinc/03/62/07/519036207.db2.gz DJUKQNBWPITOPG-UHFFFAOYSA-N 0 3 289.400 3.611 50 30 CHEAHN N#Cc1cccc(CN2CCC[C@H]2c2ccsc2)c1 ZINC000036395374 567000576 /nfs/dbraw/zinc/00/05/76/567000576.db2.gz OOEZVBOTNZHVGW-INIZCTEOSA-N 0 3 268.385 3.957 50 30 CHEAHN Cc1[nH]c2ccccc2c1/C=N/CCc1ccncc1 ZINC000002337155 567100584 /nfs/dbraw/zinc/10/05/84/567100584.db2.gz KVPFKORWQWBDNQ-XDHOZWIPSA-N 0 3 263.344 3.533 50 30 CHEAHN N#Cc1ccc(CN[C@@H](Cc2ccccc2)C2CC2)c(F)c1 ZINC000095421987 567131125 /nfs/dbraw/zinc/13/11/25/567131125.db2.gz JXRWAKCZQVNKGP-IBGZPJMESA-N 0 3 294.373 3.808 50 30 CHEAHN Cc1ccc(CC(C#N)C(=O)Nc2cccc(C)c2C)o1 ZINC000096346203 567141110 /nfs/dbraw/zinc/14/11/10/567141110.db2.gz LCAFOOIWPFLPSI-CQSZACIVSA-N 0 3 282.343 3.526 50 30 CHEAHN N#CC(Cc1cccs1)C(=O)Nc1ccccc1Cl ZINC000000419703 567829903 /nfs/dbraw/zinc/82/99/03/567829903.db2.gz PUNFCBWYVDXFAD-JTQLQIEISA-N 0 3 290.775 3.722 50 30 CHEAHN C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 ZINC000004477932 570331479 /nfs/dbraw/zinc/33/14/79/570331479.db2.gz MKDXFVQSWSAIDD-LTWLQVSVSA-N 0 3 280.371 3.929 50 30 CHEAHN COc1cccc([C@@H]2CCCN2Cc2cccc(C#N)c2)c1 ZINC000009903167 170389122 /nfs/dbraw/zinc/38/91/22/170389122.db2.gz XFDCWNWICPEKQZ-IBGZPJMESA-N 0 3 292.382 3.904 50 30 CHEAHN C=CCN(CC=C)CCOc1c(C)ccc(C)c1C ZINC000020272434 171127637 /nfs/dbraw/zinc/12/76/37/171127637.db2.gz PCBJOGVDYWOKEH-UHFFFAOYSA-N 0 3 259.393 3.665 50 30 CHEAHN COc1ccc([C@@H](NCc2ccc(C#N)cc2)C2CC2)cc1 ZINC000065522093 567010516 /nfs/dbraw/zinc/01/05/16/567010516.db2.gz RMQZGZSPKBNLBU-IBGZPJMESA-N 0 3 292.382 3.808 50 30 CHEAHN CCCN(Cc1cccc(C#N)c1)Cc1ccccc1OC ZINC000055342616 567101692 /nfs/dbraw/zinc/10/16/92/567101692.db2.gz DTBMTEFUUPCSBM-UHFFFAOYSA-N 0 3 294.398 3.979 50 30 CHEAHN CCN(CC)CC#C[C@@](O)(c1ccccc1)C1(C)CCCC1 ZINC000067319183 567194354 /nfs/dbraw/zinc/19/43/54/567194354.db2.gz NJGXPXGOPQOGRQ-HXUWFJFHSA-N 0 3 299.458 3.800 50 30 CHEAHN O=C(CCN1CCc2ccccc2C1)Nc1ccccc1F ZINC000082138138 567907000 /nfs/dbraw/zinc/90/70/00/567907000.db2.gz KCENAYZKEVDPSD-UHFFFAOYSA-N 0 3 298.361 3.862 50 30 CHEAHN CC[C@H](NCc1ccc(C#N)cc1)c1ccc(OC)cc1 ZINC000032836298 570223905 /nfs/dbraw/zinc/22/39/05/570223905.db2.gz ZHIPUZKPJCNYIN-SFHVURJKSA-N 0 3 280.371 3.808 50 30 CHEAHN C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000013301673 570392479 /nfs/dbraw/zinc/39/24/79/570392479.db2.gz MKDXFVQSWSAIDD-SEDZAYFESA-N 0 3 280.371 3.929 50 30 CHEAHN Cc1ccc(C(C)C)c(OCC#CCN2CCCC2)c1 ZINC000002862745 1121032732 /nfs/dbraw/zinc/03/27/32/1121032732.db2.gz MUXQASRHAGSCQG-UHFFFAOYSA-N 0 3 271.404 3.596 50 30 CHEAHN C[C@@H](NCCCC#N)c1ccccc1C(F)(F)F ZINC000096492071 533375928 /nfs/dbraw/zinc/37/59/28/533375928.db2.gz ONBPKYDODRLPLH-SNVBAGLBSA-N 0 3 256.271 3.660 50 30 CHEAHN C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 ZINC000081991236 566874893 /nfs/dbraw/zinc/87/48/93/566874893.db2.gz QQGFAHGQTBVPCD-UHFFFAOYSA-N 0 3 255.748 3.611 50 30 CHEAHN C=CCOc1ccc(Cl)cc1CNC(C)(C)C ZINC000004670791 566888450 /nfs/dbraw/zinc/88/84/50/566888450.db2.gz QBTMJKVPCCEWHV-UHFFFAOYSA-N 0 3 253.773 3.793 50 30 CHEAHN COc1ccc([C@@H](NCc2cccc(C#N)c2)C2CC2)cc1 ZINC000055043026 567100064 /nfs/dbraw/zinc/10/00/64/567100064.db2.gz SSVMAENJCFIKSO-IBGZPJMESA-N 0 3 292.382 3.808 50 30 CHEAHN CN(CCCCC#N)[C@@H](c1ccc(F)cc1)c1cccnc1 ZINC000095395798 567129192 /nfs/dbraw/zinc/12/91/92/567129192.db2.gz ZBPYEWKMXRDWTJ-SFHVURJKSA-N 0 3 297.377 3.936 50 30 CHEAHN Cc1csc(C(C#N)C(=O)c2cc(C)n(C3CC3)c2C)n1 ZINC000097048950 567903589 /nfs/dbraw/zinc/90/35/89/567903589.db2.gz AEVKTXJRULALAF-AWEZNQCLSA-N 0 3 299.399 3.695 50 30 CHEAHN C=C(C)CN(CC)Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000215914 1129737524 /nfs/dbraw/zinc/73/75/24/1129737524.db2.gz BRUPFGLQOFFLOP-UHFFFAOYSA-N 0 3 268.744 3.646 50 30 CHEAHN C=CCNCCOc1ccc2ccccc2c1Cl ZINC000004842200 170028146 /nfs/dbraw/zinc/02/81/46/170028146.db2.gz GAABZJURVKSYEA-UHFFFAOYSA-N 0 3 261.752 3.648 50 30 CHEAHN N#CC1c2ccccc2C=CN1C(=O)/C=C/c1ccccc1 ZINC000005946207 170160612 /nfs/dbraw/zinc/16/06/12/170160612.db2.gz HMBJFHBGJSBPCS-ZGKFYVQTSA-N 0 3 286.334 3.778 50 30 CHEAHN C=CCNCc1cccc(OCc2ccc(C)cc2)c1 ZINC000006744766 170238907 /nfs/dbraw/zinc/23/89/07/170238907.db2.gz VNCYYVFXHBLMEJ-UHFFFAOYSA-N 0 3 267.372 3.850 50 30 CHEAHN C=CCN(CC=C)CCOc1ccc(Cl)c(CC)c1 ZINC000020293442 171134188 /nfs/dbraw/zinc/13/41/88/171134188.db2.gz PODXVOCYEAMHAT-UHFFFAOYSA-N 0 3 279.811 3.955 50 30 CHEAHN N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1 ZINC000069414848 175827061 /nfs/dbraw/zinc/82/70/61/175827061.db2.gz LCVKWEVEFXAYOO-UHFFFAOYSA-N 0 3 267.376 3.651 50 30 CHEAHN Cc1csc(C(C#N)C(=O)C(C)(C)c2ccc(C)cc2)n1 ZINC000075127439 566936133 /nfs/dbraw/zinc/93/61/33/566936133.db2.gz SSJBPLJXJYGCPO-CQSZACIVSA-N 0 3 298.411 3.914 50 30 CHEAHN N#Cc1c(CN2CCC[C@H]3CCCC[C@H]32)cn2ccccc12 ZINC000230114726 567158061 /nfs/dbraw/zinc/15/80/61/567158061.db2.gz YYRLZABUYCDBIF-CRAIPNDOSA-N 0 3 293.414 3.966 50 30 CHEAHN N#Cc1c(CN2CCC[C@@H]3CCCC[C@H]32)cn2ccccc12 ZINC000230114722 567158339 /nfs/dbraw/zinc/15/83/39/567158339.db2.gz YYRLZABUYCDBIF-MAUKXSAKSA-N 0 3 293.414 3.966 50 30 CHEAHN C=CCOc1ccc2ccccc2c1CNC[C@@H]1CCCO1 ZINC000002648418 567947016 /nfs/dbraw/zinc/94/70/16/567947016.db2.gz SSWUYUKGOWYGSK-INIZCTEOSA-N 0 3 297.398 3.673 50 30 CHEAHN CN(C)CC[C@@](C#N)(Cc1ccccc1)c1ccccc1 ZINC000000394145 169628429 /nfs/dbraw/zinc/62/84/29/169628429.db2.gz ILTLPNDKHJXRGX-IBGZPJMESA-N 0 3 278.399 3.642 50 30 CHEAHN C=CCN(CC=C)CCOc1ccc2ccccc2c1 ZINC000020272396 171127154 /nfs/dbraw/zinc/12/71/54/171127154.db2.gz OWLAKHOBDSFFKI-UHFFFAOYSA-N 0 3 267.372 3.893 50 30 CHEAHN CN(C)[C@H](CNc1cccc(Cl)c1C#N)c1ccccc1 ZINC000008755636 170354330 /nfs/dbraw/zinc/35/43/30/170354330.db2.gz NOSDLKWRKSUDEK-QGZVFWFLSA-N 0 3 299.805 3.926 50 30 CHEAHN CN(C)CC#CC=C(c1ccccc1)c1ccccc1 ZINC000020792417 171272761 /nfs/dbraw/zinc/27/27/61/171272761.db2.gz GWAUFFKWAKYQMX-UHFFFAOYSA-N 0 3 261.368 3.683 50 30 CHEAHN CN(C)[C@@H](CNc1ccc(C#N)c(Cl)c1)c1ccccc1 ZINC000078601946 177359081 /nfs/dbraw/zinc/35/90/81/177359081.db2.gz GQJUXTYVYUHLRX-KRWDZBQOSA-N 0 3 299.805 3.926 50 30 CHEAHN C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1 ZINC000001700294 567841625 /nfs/dbraw/zinc/84/16/25/567841625.db2.gz WDEAKMXEZRUYOK-INIZCTEOSA-N 0 3 278.399 3.694 50 30 in-vitro CHEAHN CCCCCCCN1c2ccccc2N2CCN=C12 ZINC000001819268 567843526 /nfs/dbraw/zinc/84/35/26/567843526.db2.gz WWAXKLJSSFSNAT-UHFFFAOYSA-N 0 3 257.381 3.653 50 30 CHEAHN N#CC1C=Cc2ccccc2N1C(=O)c1c(F)cccc1F ZINC000042784400 567892158 /nfs/dbraw/zinc/89/21/58/567892158.db2.gz PODFWEHPONGBPM-LBPRGKRZSA-N 0 3 296.276 3.531 50 30 CHEAHN C=CCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 ZINC000004942949 170043709 /nfs/dbraw/zinc/04/37/09/170043709.db2.gz GNZQYUWINTZEQX-UHFFFAOYSA-N 0 3 277.751 3.884 50 30 CHEAHN COc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)cc1 ZINC000009447853 170376765 /nfs/dbraw/zinc/37/67/65/170376765.db2.gz KYJHSSJFWVYNGC-IBGZPJMESA-N 0 3 292.382 3.904 50 30 CHEAHN C=CCN(CC=C)CCOc1cccc(Br)c1 ZINC000020272337 171127436 /nfs/dbraw/zinc/12/74/36/171127436.db2.gz VCJZAABNEONELF-UHFFFAOYSA-N 0 3 296.208 3.502 50 30 CHEAHN COc1ccc([C@H](NCc2ccc(C#N)cc2)C2CC2)cc1 ZINC000065522090 175746479 /nfs/dbraw/zinc/74/64/79/175746479.db2.gz RMQZGZSPKBNLBU-LJQANCHMSA-N 0 3 292.382 3.808 50 30 CHEAHN CCCCCCCCC[C@H](C)NC(=O)CN(CC)CC ZINC000101014484 567914556 /nfs/dbraw/zinc/91/45/56/567914556.db2.gz MFTSCVJLUGFAIV-INIZCTEOSA-N 0 3 284.488 3.974 50 30 CHEAHN C=CCN(CCc1ccccc1)Cc1cc(NCC)ccn1 ZINC000089977929 567033722 /nfs/dbraw/zinc/03/37/22/567033722.db2.gz SEOSCQYAGLSKLA-UHFFFAOYSA-N 0 3 295.430 3.744 50 30 CHEAHN CCCCN(CC#CC1(O)CCCCC1)CCCC ZINC000002276617 567076610 /nfs/dbraw/zinc/07/66/10/567076610.db2.gz WIRQJQJMHDTNAY-UHFFFAOYSA-N 0 3 265.441 3.587 50 30 CHEAHN C=C(C)[C@@H]1CC=C(CN2CCC(C(=O)OCC)CC2)CC1 ZINC000000278334 567887256 /nfs/dbraw/zinc/88/72/56/567887256.db2.gz XJQHJEAEPFCAEQ-MRXNPFEDSA-N 0 3 291.435 3.564 50 30 CHEAHN N#Cc1ccc(CN2CCC[C@@H]2c2cccs2)cc1 ZINC000014168770 567915674 /nfs/dbraw/zinc/91/56/74/567915674.db2.gz NNGGGJAZXPSVTK-OAHLLOKOSA-N 0 3 268.385 3.957 50 30 CHEAHN N#Cc1ccccc1CN1CC[C@H](c2ccccc2)C1 ZINC000050266841 567925793 /nfs/dbraw/zinc/92/57/93/567925793.db2.gz QDEXUOWOFQTGHS-SFHVURJKSA-N 0 3 262.356 3.548 50 30 CHEAHN CCn1cc(C(=O)C(C#N)c2ccccn2)c2ccccc21 ZINC000049456712 567946772 /nfs/dbraw/zinc/94/67/72/567946772.db2.gz IWJWZYNIJNQMOV-CQSZACIVSA-N 0 3 289.338 3.546 50 30 CHEAHN C=CCN[C@@H]1CCOc2ccc(-c3ccc(OC)cc3)cc21 ZINC000299803864 570238123 /nfs/dbraw/zinc/23/81/23/570238123.db2.gz IGGAPNXEMCEJAK-GOSISDBHSA-N 0 3 295.382 3.961 50 30 CHEAHN C=CCNCCOc1ccccc1-c1ccccc1 ZINC000003001189 570314398 /nfs/dbraw/zinc/31/43/98/570314398.db2.gz SRTGERSEXJGDMR-UHFFFAOYSA-N 0 3 253.345 3.508 50 30 CHEAHN C#CCNCc1cccc(OCc2ccccc2Cl)c1 ZINC000025638967 1125589306 /nfs/dbraw/zinc/58/93/06/1125589306.db2.gz KVDMVCCFGGHXDP-UHFFFAOYSA-N 0 3 285.774 3.642 50 30 CHEAHN C=CCNCc1cc(Br)ccc1OC(C)C ZINC000004858266 170031667 /nfs/dbraw/zinc/03/16/67/170031667.db2.gz NBJHWESDRRKTTQ-UHFFFAOYSA-N 0 3 284.197 3.512 50 30 CHEAHN N#Cc1cccc(CN[C@H]2CCCc3ccccc32)c1 ZINC000020133486 171021455 /nfs/dbraw/zinc/02/14/55/171021455.db2.gz QGLYMFFMGLVVTF-SFHVURJKSA-N 0 3 262.356 3.725 50 30 CHEAHN CCN(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000002193633 566903426 /nfs/dbraw/zinc/90/34/26/566903426.db2.gz HHZGJCGKVYNCPG-FQEVSTJZSA-N 0 3 299.458 3.798 50 30 CHEAHN N#Cc1ccc(CN2CCC[C@@H]2c2ccsc2)cc1 ZINC000036393234 567001539 /nfs/dbraw/zinc/00/15/39/567001539.db2.gz JLOWCZLDICGVGD-MRXNPFEDSA-N 0 3 268.385 3.957 50 30 CHEAHN C[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cn2ccccc2c1C#N ZINC000170632206 567033583 /nfs/dbraw/zinc/03/35/83/567033583.db2.gz GBBUTSGEHDRZJU-VKJFTORMSA-N 0 3 293.414 3.964 50 30 CHEAHN N#CC1C=Cc2ccccc2N1C(=O)/C=C/c1ccccc1 ZINC000003783815 567853562 /nfs/dbraw/zinc/85/35/62/567853562.db2.gz LEQAQLPUUAHOIR-RTGRKSDTSA-N 0 3 286.334 3.652 50 30 CHEAHN C=C(C)[C@H]1CC=C(CN2CCC(C(=O)OCC)CC2)CC1 ZINC000004988473 170049716 /nfs/dbraw/zinc/04/97/16/170049716.db2.gz XJQHJEAEPFCAEQ-INIZCTEOSA-N 0 3 291.435 3.564 50 30 CHEAHN N#CC(C(=O)CCc1cccc(Cl)c1)c1ccccn1 ZINC000041492090 260183745 /nfs/dbraw/zinc/18/37/45/260183745.db2.gz NEXWFDCMJYJWBC-AWEZNQCLSA-N 0 3 284.746 3.544 50 30 CHEAHN C=CCOc1ccccc1CNCCc1ccccc1F ZINC000019871755 262204050 /nfs/dbraw/zinc/20/40/50/262204050.db2.gz DHLNTDKZUGGZNU-UHFFFAOYSA-N 0 3 285.362 3.723 50 30 CHEAHN C=CCN(CC=C)CCOc1ccc(Cl)c(C)c1 ZINC000020272295 527642250 /nfs/dbraw/zinc/64/22/50/527642250.db2.gz JOIXJFKXNKDRTK-UHFFFAOYSA-N 0 3 265.784 3.701 50 30 CHEAHN N#Cc1cccc(CN2CCC[C@@H]2c2ccsc2)c1 ZINC000036395373 567000696 /nfs/dbraw/zinc/00/06/96/567000696.db2.gz OOEZVBOTNZHVGW-MRXNPFEDSA-N 0 3 268.385 3.957 50 30 CHEAHN N#CCCCN1CCC(c2c[nH]c3cc(F)ccc32)CC1 ZINC000078923074 567120914 /nfs/dbraw/zinc/12/09/14/567120914.db2.gz XAEKRWDVBSMPCB-UHFFFAOYSA-N 0 3 285.366 3.790 50 30 CHEAHN CCN(CC)CC#C[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000001684221 567887663 /nfs/dbraw/zinc/88/76/63/567887663.db2.gz FMJZYHVUNDXNEL-HXUWFJFHSA-N 0 3 299.458 3.800 50 30 CHEAHN C=CCN(CC[C@H](C)SC)Cc1cccc(OC)c1 ZINC000063871772 570334924 /nfs/dbraw/zinc/33/49/24/570334924.db2.gz NTRYOAULNDIGDC-AWEZNQCLSA-N 0 3 279.449 3.825 50 30 CHEAHN N#Cc1cccc(CN[C@@H]2CCCc3ccccc32)c1 ZINC000020133484 171021072 /nfs/dbraw/zinc/02/10/72/171021072.db2.gz QGLYMFFMGLVVTF-GOSISDBHSA-N 0 3 262.356 3.725 50 30 CHEAHN C=CCN(CC=C)CCOc1ccc(Cl)cc1C ZINC000020272791 171127704 /nfs/dbraw/zinc/12/77/04/171127704.db2.gz GXFSVRVGWSVQAA-UHFFFAOYSA-N 0 3 265.784 3.701 50 30 CHEAHN C=CCNCc1ccc(OCc2ccccc2)c(OC)c1 ZINC000006702505 518953686 /nfs/dbraw/zinc/95/36/86/518953686.db2.gz WGRGEPJYMGHQTR-UHFFFAOYSA-N 0 3 283.371 3.550 50 30 CHEAHN C=CCNCc1ccccc1OCc1ccccc1F ZINC000006727565 518956295 /nfs/dbraw/zinc/95/62/95/518956295.db2.gz ZFIOLUJPCGTQOL-UHFFFAOYSA-N 0 3 271.335 3.680 50 30 CHEAHN CC1CCC(C)(NCc2cc(C#N)ccc2F)CC1 ZINC000084689244 566884965 /nfs/dbraw/zinc/88/49/65/566884965.db2.gz DTRVCHJEUTZFJC-UHFFFAOYSA-N 0 3 260.356 3.756 50 30 CHEAHN O[C@](CC#CCN1CCCC1)(c1ccccc1)C1CCCC1 ZINC000001827128 566903038 /nfs/dbraw/zinc/90/30/38/566903038.db2.gz AEJCZLDSLLMVAU-HXUWFJFHSA-N 0 3 297.442 3.554 50 30 CHEAHN COCCN(Cc1ccc(C)cc1)Cc1ccc(C#N)cc1 ZINC000055392914 567101896 /nfs/dbraw/zinc/10/18/96/567101896.db2.gz KDTKQIZMAYDMFT-UHFFFAOYSA-N 0 3 294.398 3.515 50 30 CHEAHN C[C@@H](NCc1ccc(F)cc1)c1ccc(C#N)cc1 ZINC000019943606 567126137 /nfs/dbraw/zinc/12/61/37/567126137.db2.gz GBCCGAAFWOAGNO-GFCCVEGCSA-N 0 3 254.308 3.548 50 30 CHEAHN CN(Cc1ccc(Cl)cc1)Cc1ccc(C#N)cc1 ZINC000042268128 570363736 /nfs/dbraw/zinc/36/37/36/570363736.db2.gz YNLLVJKHSCXMGB-UHFFFAOYSA-N 0 3 270.763 3.844 50 30 CHEAHN C[C@@H](C(=N[O-])c1ccccc1)[N+](=O)C=CCc1ccccc1 ZINC000885976818 1125631772 /nfs/dbraw/zinc/63/17/72/1125631772.db2.gz UVMKGGMVLTYBDD-ADFWCSOMSA-N 0 3 294.354 3.548 50 30 CHEAHN C[C@@H](c1cccs1)N(C)Cc1ccc(C#N)cc1 ZINC000040013669 174183283 /nfs/dbraw/zinc/18/32/83/174183283.db2.gz NNABXFYZUOBWOC-LBPRGKRZSA-N 0 3 256.374 3.813 50 30 CHEAHN C=CCN(CC)CCNc1cccc2ccccc21 ZINC000071771269 176262393 /nfs/dbraw/zinc/26/23/93/176262393.db2.gz VTLBNXFJKWWHLZ-UHFFFAOYSA-N 0 3 254.377 3.760 50 30 CHEAHN C=CCOc1ccc(CNCc2ccc(C)cc2)cc1OC ZINC000006697206 519033666 /nfs/dbraw/zinc/03/36/66/519033666.db2.gz QQIMLXJKQLCBST-UHFFFAOYSA-N 0 3 297.398 3.858 50 30 CHEAHN CCN(CC)CC#C[C@](O)(c1ccccc1)C1CCCCC1 ZINC000002478717 567887908 /nfs/dbraw/zinc/88/79/08/567887908.db2.gz FMJZYHVUNDXNEL-FQEVSTJZSA-N 0 3 299.458 3.800 50 30 CHEAHN CCN1CC[C@H](C(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000071769323 567901751 /nfs/dbraw/zinc/90/17/51/567901751.db2.gz CLRZIQGKTOQIDR-IBGZPJMESA-N 0 3 290.410 3.838 50 30 CHEAHN N#Cc1ccccc1CN1CC[C@@H](c2ccccc2)C1 ZINC000050266840 567925619 /nfs/dbraw/zinc/92/56/19/567925619.db2.gz QDEXUOWOFQTGHS-GOSISDBHSA-N 0 3 262.356 3.548 50 30 CHEAHN N#Cc1ccc(F)c(CN2CC[C@H](c3ccccc3)C2)c1 ZINC000050266863 567925748 /nfs/dbraw/zinc/92/57/48/567925748.db2.gz NIPBBVSQXMDQTE-INIZCTEOSA-N 0 3 280.346 3.687 50 30 CHEAHN Clc1ccc(OCC#CCN2CCCCCC2)cc1 ZINC000002862492 570310604 /nfs/dbraw/zinc/31/06/04/570310604.db2.gz GQFYCCCQLRQDHX-UHFFFAOYSA-N 0 3 277.795 3.598 50 30 CHEAHN Cc1csc(C(C#N)C(=O)c2cc(C)n(C3CC3)c2C)n1 ZINC000097048949 230386515 /nfs/dbraw/zinc/38/65/15/230386515.db2.gz AEVKTXJRULALAF-CQSZACIVSA-N 0 3 299.399 3.695 50 30 CHEAHN N#CC(c1nc2ccccc2[nH]1)c1nc2ccccc2s1 ZINC000008863420 170357823 /nfs/dbraw/zinc/35/78/23/170357823.db2.gz SJHDRTCEBQYPLA-JTQLQIEISA-N 0 3 290.351 3.828 50 30 CHEAHN C[C@H](NCc1ccc(F)cc1)c1ccc(C#N)cc1 ZINC000019943609 170935769 /nfs/dbraw/zinc/93/57/69/170935769.db2.gz GBCCGAAFWOAGNO-LBPRGKRZSA-N 0 3 254.308 3.548 50 30 CHEAHN Cc1ccccc1CN[C@@H](C)c1ccc(C#N)cc1 ZINC000035256351 172086451 /nfs/dbraw/zinc/08/64/51/172086451.db2.gz BAGBGASOOKYGIY-AWEZNQCLSA-N 0 3 250.345 3.718 50 30 CHEAHN C[C@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1 ZINC000015079617 566897602 /nfs/dbraw/zinc/89/76/02/566897602.db2.gz RRUDIIVBXNZDGC-DOTOQJQBSA-N 0 3 263.425 3.602 50 30 CHEAHN COc1cccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)c1 ZINC000010225760 567205053 /nfs/dbraw/zinc/20/50/53/567205053.db2.gz LPKNSXFPJKLPFZ-IBGZPJMESA-N 0 3 292.382 3.904 50 30 CHEAHN N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000000155671 567820876 /nfs/dbraw/zinc/82/08/76/567820876.db2.gz AUBONLVMDCVPQE-UHFFFAOYSA-N 0 3 276.383 3.744 50 30 in-vitro CHEAHN N#CCCCN(Cc1ccccc1)Cc1ccccc1 ZINC000004321903 567856776 /nfs/dbraw/zinc/85/67/76/567856776.db2.gz GMIMMCMTZZFBIF-UHFFFAOYSA-N 0 3 264.372 3.993 50 30 CHEAHN Cc1ccc(C)c(NC(=O)C(C#N)Cc2cccs2)c1 ZINC000000419681 567930104 /nfs/dbraw/zinc/93/01/04/567930104.db2.gz SDKXLAZOZWSTEG-ZDUSSCGKSA-N 0 3 284.384 3.686 50 30 CHEAHN N#Cc1ccc(Oc2ccccc2CN2CCCCC2)nc1 ZINC000067965339 570394017 /nfs/dbraw/zinc/39/40/17/570394017.db2.gz DANWAWWWSZTRAL-UHFFFAOYSA-N 0 3 293.370 3.731 50 30 CHEAHN CCN1CCN(c2ccc(/N=C/c3cccs3)cc2)CC1 ZINC000003036710 1117884905 /nfs/dbraw/zinc/88/49/05/1117884905.db2.gz ZHWXPPQIYHUKAX-NBVRZTHBSA-N 0 3 299.443 3.641 50 30 CHEAHN C=CC[C@]1(CO)CCCN(Cc2ccc3occc3c2)C1 ZINC000092045675 180311268 /nfs/dbraw/zinc/31/12/68/180311268.db2.gz VUHYFKSMKAKVRH-SFHVURJKSA-N 0 3 285.387 3.583 50 30 CHEAHN C=CCN(CC=C)CCOc1ccc(OC(C)C)cc1 ZINC000020272365 171127187 /nfs/dbraw/zinc/12/71/87/171127187.db2.gz FOEXZMQYVVORFD-UHFFFAOYSA-N 0 3 275.392 3.527 50 30 CHEAHN C[C@H](NCCCC#N)c1ccc(-c2ccncc2)cc1 ZINC000096492192 533843292 /nfs/dbraw/zinc/84/32/92/533843292.db2.gz WHQXDIAYHPHVOA-AWEZNQCLSA-N 0 3 265.360 3.703 50 30 CHEAHN C[C@H](NCCCC#N)c1ccc(C(F)(F)F)cc1 ZINC000096490872 533843080 /nfs/dbraw/zinc/84/30/80/533843080.db2.gz RADFJLSPUHBBAL-JTQLQIEISA-N 0 3 256.271 3.660 50 30 CHEAHN C=CCN(Cc1cccc(OC)c1)Cc1ccccc1O ZINC000055211743 518783712 /nfs/dbraw/zinc/78/37/12/518783712.db2.gz VYGJINNDNHXBIE-UHFFFAOYSA-N 0 3 283.371 3.589 50 30 CHEAHN O[C@@](CC#CCN1CCCC1)(c1ccccc1)C1CCCC1 ZINC000001827127 566901529 /nfs/dbraw/zinc/90/15/29/566901529.db2.gz AEJCZLDSLLMVAU-FQEVSTJZSA-N 0 3 297.442 3.554 50 30 CHEAHN C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 ZINC000015919470 567191470 /nfs/dbraw/zinc/19/14/70/567191470.db2.gz MKDXFVQSWSAIDD-SZBICHCISA-N 0 3 280.371 3.929 50 30 CHEAHN N#CC1C=Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 ZINC000000005793 567816443 /nfs/dbraw/zinc/81/64/43/567816443.db2.gz LUVKPKVQLSIRFM-OAHLLOKOSA-N 0 3 294.741 3.906 50 30 CHEAHN CCCCCCCCC[C@@H](C)NC(=O)CN(CC)CC ZINC000101014487 567914568 /nfs/dbraw/zinc/91/45/68/567914568.db2.gz MFTSCVJLUGFAIV-MRXNPFEDSA-N 0 3 284.488 3.974 50 30 CHEAHN CCCN(Cc1ccc(C#N)cc1)Cc1ccccc1OC ZINC000055568704 1125658866 /nfs/dbraw/zinc/65/88/66/1125658866.db2.gz MBAOGGIITVETNN-UHFFFAOYSA-N 0 3 294.398 3.979 50 30 CHEAHN O=C1CCCCC1=NNc1ccc(CN2CCCCC2)cc1 ZINC000022781450 1118902837 /nfs/dbraw/zinc/90/28/37/1118902837.db2.gz GILTUMCHNNFUPK-JZJYNLBNSA-N 0 3 299.418 3.584 50 30 CHEAHN COc1cccc([C@H]2CCCN2Cc2cccc(C#N)c2)c1 ZINC000009903169 170389366 /nfs/dbraw/zinc/38/93/66/170389366.db2.gz XFDCWNWICPEKQZ-LJQANCHMSA-N 0 3 292.382 3.904 50 30 CHEAHN C[C@@H](c1ccccc1)N(C)CCOc1ccc(C#N)cc1 ZINC000039987629 174181906 /nfs/dbraw/zinc/18/19/06/174181906.db2.gz YZBVZRUUTSBPCV-HNNXBMFYSA-N 0 3 280.371 3.630 50 30 CHEAHN C=CCOc1ccccc1CNCCc1ccc(OC)cc1 ZINC000006599610 526949134 /nfs/dbraw/zinc/94/91/34/526949134.db2.gz DDCVKSFRNUDOJF-UHFFFAOYSA-N 0 3 297.398 3.592 50 30 CHEAHN N#Cc1ccc(F)c(CNC2CCCCCCC2)c1 ZINC000020046433 566973268 /nfs/dbraw/zinc/97/32/68/566973268.db2.gz LQUBTQNHFXEPDZ-UHFFFAOYSA-N 0 3 260.356 3.900 50 30 CHEAHN CCCCCCCCN(CC)C(=O)CN(CC)CC ZINC000101014473 567914476 /nfs/dbraw/zinc/91/44/76/567914476.db2.gz LIUQTBNSWNHLDL-UHFFFAOYSA-N 0 3 270.461 3.537 50 30 CHEAHN C[C@@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1 ZINC000015079614 566896762 /nfs/dbraw/zinc/89/67/62/566896762.db2.gz RRUDIIVBXNZDGC-NVXWUHKLSA-N 0 3 263.425 3.602 50 30 CHEAHN Cc1c(CN[C@H]2CCSc3ccccc32)cc(C#N)n1C ZINC000130675792 567066067 /nfs/dbraw/zinc/06/60/67/567066067.db2.gz CLTSGEZCIUJSSK-INIZCTEOSA-N 0 3 297.427 3.532 50 30 CHEAHN CN(C)CC[C@](C#N)(Cc1ccccc1)c1ccccc1 ZINC000000394144 567828753 /nfs/dbraw/zinc/82/87/53/567828753.db2.gz ILTLPNDKHJXRGX-LJQANCHMSA-N 0 3 278.399 3.642 50 30 CHEAHN C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C ZINC000001577158 567838218 /nfs/dbraw/zinc/83/82/18/567838218.db2.gz GJJQIGFCGLPOQK-MRXNPFEDSA-N 0 3 278.399 3.836 50 30 in-vitro CHEAHN CCOC(=O)C(C#N)[C@@](C)(c1cccs1)c1ccccc1 ZINC000000532591 567942541 /nfs/dbraw/zinc/94/25/41/567942541.db2.gz QBFZSHHTOKKTFK-PBHICJAKSA-N 0 3 299.395 3.757 50 30 CHEAHN N#CC1(c2ccccc2)CCN(CCCc2ccco2)CC1 ZINC000244795676 570321065 /nfs/dbraw/zinc/32/10/65/570321065.db2.gz RLOHWIRQDOHUKX-UHFFFAOYSA-N 0 3 294.398 3.770 50 30 CHEAHN N#CC(C(=O)c1ccsc1)c1ccc(C(F)(F)F)cn1 ZINC000041554549 570404132 /nfs/dbraw/zinc/40/41/32/570404132.db2.gz YWGZYVKYFDXTOW-JTQLQIEISA-N 0 3 296.273 3.652 50 30 CHEAHN C=CCNCCOc1ccc(Br)cc1C(C)C ZINC000004842337 170028464 /nfs/dbraw/zinc/02/84/64/170028464.db2.gz LRXGAYVMFQLLAO-UHFFFAOYSA-N 0 3 298.224 3.727 50 30 CHEAHN CCC1S/C(=N\c2cccc(Cl)c2Cl)NC1=O ZINC000005468998 170102510 /nfs/dbraw/zinc/10/25/10/170102510.db2.gz BWPQJCNEHOECPD-QMMMGPOBSA-N 0 3 289.187 3.623 50 30 CHEAHN COc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2)cc1 ZINC000009447859 170376723 /nfs/dbraw/zinc/37/67/23/170376723.db2.gz KYJHSSJFWVYNGC-LJQANCHMSA-N 0 3 292.382 3.904 50 30 CHEAHN N#Cc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1 ZINC000037489105 173230891 /nfs/dbraw/zinc/23/08/91/173230891.db2.gz MPSLTKRGJKBNPF-UHFFFAOYSA-N 0 3 290.288 3.867 50 30 CHEAHN CCN(CC)CC#C[C@](O)(c1ccccc1)C1(C)CCCC1 ZINC000067319186 520567926 /nfs/dbraw/zinc/56/79/26/520567926.db2.gz NJGXPXGOPQOGRQ-FQEVSTJZSA-N 0 3 299.458 3.800 50 30 CHEAHN C=CCc1cc(Cl)ccc1OCCN1CCCC1 ZINC000000310922 527245417 /nfs/dbraw/zinc/24/54/17/527245417.db2.gz LDNXAVZMUSHNLU-UHFFFAOYSA-N 0 3 265.784 3.543 50 30 CHEAHN CC[C@@H](C)N(Cc1cccnc1)Cc1cccc(C#N)c1 ZINC000055132092 567939336 /nfs/dbraw/zinc/93/93/36/567939336.db2.gz ORSDVLHVVSGVIZ-OAHLLOKOSA-N 0 3 279.387 3.754 50 30 CHEAHN CC(C)(CCC#N)CN[C@H]1CCOc2ccc(F)cc21 ZINC000189584213 567942406 /nfs/dbraw/zinc/94/24/06/567942406.db2.gz JJOFEWQMKJDPIQ-AWEZNQCLSA-N 0 3 276.355 3.569 50 30 CHEAHN CN(C)[C@@H](CNc1cccc(Cl)c1C#N)c1ccccc1 ZINC000008755630 170354408 /nfs/dbraw/zinc/35/44/08/170354408.db2.gz NOSDLKWRKSUDEK-KRWDZBQOSA-N 0 3 299.805 3.926 50 30 CHEAHN CN(C)CCC(=O)C=C(c1ccccc1)c1ccccc1 ZINC000096026519 567136755 /nfs/dbraw/zinc/13/67/55/567136755.db2.gz DHRFBLVDFOQOBB-UHFFFAOYSA-N 0 3 279.383 3.639 50 30 CHEAHN C=CCN[C@H]1CCOc2ccc(-c3ccc(OC)cc3)cc21 ZINC000299803865 567892719 /nfs/dbraw/zinc/89/27/19/567892719.db2.gz IGGAPNXEMCEJAK-SFHVURJKSA-N 0 3 295.382 3.961 50 30 CHEAHN CCN1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000071769324 567901615 /nfs/dbraw/zinc/90/16/15/567901615.db2.gz CLRZIQGKTOQIDR-LJQANCHMSA-N 0 3 290.410 3.838 50 30 CHEAHN CCn1cc(C(=O)C(C#N)c2ccccn2)c2ccccc21 ZINC000049456711 567946740 /nfs/dbraw/zinc/94/67/40/567946740.db2.gz IWJWZYNIJNQMOV-AWEZNQCLSA-N 0 3 289.338 3.546 50 30 CHEAHN CC[C@@H](NCc1ccc(C#N)cc1)c1ccc(OC)cc1 ZINC000032836296 570224172 /nfs/dbraw/zinc/22/41/72/570224172.db2.gz ZHIPUZKPJCNYIN-GOSISDBHSA-N 0 3 280.371 3.808 50 30 CHEAHN CCOc1ccc([C@H]2CCCN2CCCC#N)cc1 ZINC000053140455 570336271 /nfs/dbraw/zinc/33/62/71/570336271.db2.gz OJXOOLRADIOLDP-MRXNPFEDSA-N 0 3 258.365 3.526 50 30 CHEAHN C=CCOc1ccc(CNCc2ccccc2)cc1OC ZINC000002861503 256871011 /nfs/dbraw/zinc/87/10/11/256871011.db2.gz LZMSBVHSGOKKED-UHFFFAOYSA-N 0 3 283.371 3.550 50 30 CHEAHN CCN1CCC(N=Nc2ccc(C)c(Cl)c2)CC1 ZINC000004948235 170044302 /nfs/dbraw/zinc/04/43/02/170044302.db2.gz LCQLESPHIAYMPO-UHFFFAOYSA-N 0 3 265.788 3.532 50 30 CHEAHN C=CCc1ccc2ccccc2c1OCCN(C)C ZINC000005557602 170113090 /nfs/dbraw/zinc/11/30/90/170113090.db2.gz WBXGMJKRLHERGX-UHFFFAOYSA-N 0 3 255.361 3.509 50 30 CHEAHN CCC1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O ZINC000008326503 170331459 /nfs/dbraw/zinc/33/14/59/170331459.db2.gz BVUSERZPZOAIFO-SECBINFHSA-N 0 3 289.187 3.623 50 30 CHEAHN CN(C)[C@H](CNc1ccc(C#N)c(Cl)c1)c1ccccc1 ZINC000078601947 177358714 /nfs/dbraw/zinc/35/87/14/177358714.db2.gz GQJUXTYVYUHLRX-QGZVFWFLSA-N 0 3 299.805 3.926 50 30 CHEAHN Cc1csc(C(C#N)C(=O)C(C)(C)c2ccc(C)cc2)n1 ZINC000075127440 566936226 /nfs/dbraw/zinc/93/62/26/566936226.db2.gz SSJBPLJXJYGCPO-AWEZNQCLSA-N 0 3 298.411 3.914 50 30 CHEAHN N#Cc1c(CN2CCCCCCC2)cn2ccccc12 ZINC000014219954 567022715 /nfs/dbraw/zinc/02/27/15/567022715.db2.gz YVXYQKVZUFDMDW-UHFFFAOYSA-N 0 3 267.376 3.577 50 30 CHEAHN Cc1cc(C#N)c(-c2ccc([C@H](C)N(C)C)cc2)nc1C ZINC000216227389 567155293 /nfs/dbraw/zinc/15/52/93/567155293.db2.gz PFKRYZFEUXAUMC-AWEZNQCLSA-N 0 3 279.387 3.860 50 30 CHEAHN N#CC1C=Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 ZINC000000398962 567829306 /nfs/dbraw/zinc/82/93/06/567829306.db2.gz LUVKPKVQLSIRFM-HNNXBMFYSA-N 0 3 294.741 3.906 50 30 CHEAHN Cc1ccc2nccc(C(=N)Nc3ccccc3)c2c1 ZINC000001853634 567932071 /nfs/dbraw/zinc/93/20/71/567932071.db2.gz HLMNMFSFSSWTGJ-UHFFFAOYSA-N 0 3 261.328 3.580 50 30 CHEAHN C=CCc1ccccc1OCCNCc1ccccc1 ZINC000002821777 570371438 /nfs/dbraw/zinc/37/14/38/570371438.db2.gz ALXKJVJLAUXDLW-UHFFFAOYSA-N 0 3 267.372 3.584 50 30 CHEAHN COc1ccc(C)cc1CON=Cc1ccc(N(C)C)cc1 ZINC000254700140 1129705253 /nfs/dbraw/zinc/70/52/53/1129705253.db2.gz FKOUPNAITAOTBH-UHFFFAOYSA-N 0 3 298.386 3.620 50 30 CHEAHN Cc1ccc(C(=O)N2c3ccccc3C=CC2C#N)cc1 ZINC000000478166 134527640 /nfs/dbraw/zinc/52/76/40/134527640.db2.gz XDWWHAZSPYDPLI-MRXNPFEDSA-N 0 3 274.323 3.561 50 30 CHEAHN COc1ccc([C@@H](C)NCc2ccc(C#N)cc2)cc1F ZINC000035019014 566841299 /nfs/dbraw/zinc/84/12/99/566841299.db2.gz ZSURATYIOFTEON-GFCCVEGCSA-N 0 3 284.334 3.557 50 30 CHEAHN Cc1cccc(C)c1/C(=N/CCN(C)C)c1ccccc1 ZINC000012725858 566866621 /nfs/dbraw/zinc/86/66/21/566866621.db2.gz XGMHEJVUQOFFGR-FMQUCBEESA-N 0 3 280.415 3.702 50 30 CHEAHN C=CCn1cc(CN[C@H](C)c2ccc(C)c(C)c2)c(C)n1 ZINC000055282257 566868609 /nfs/dbraw/zinc/86/86/09/566868609.db2.gz FHAUMWKOROZUDQ-OAHLLOKOSA-N 0 3 283.419 3.845 50 30 CHEAHN CCN(CC#C[C@@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000004155766 566889483 /nfs/dbraw/zinc/88/94/83/566889483.db2.gz HHZGJCGKVYNCPG-HXUWFJFHSA-N 0 3 299.458 3.798 50 30 CHEAHN C=CCc1cccc(Cl)c1OCCNCc1ccco1 ZINC000004869837 566890273 /nfs/dbraw/zinc/89/02/73/566890273.db2.gz FTZFBTYXMMBILO-UHFFFAOYSA-N 0 3 291.778 3.830 50 30 CHEAHN Cc1ccc(CC(C#N)C(=O)Nc2cccc(C)c2C)o1 ZINC000096346201 567140369 /nfs/dbraw/zinc/14/03/69/567140369.db2.gz LCAFOOIWPFLPSI-AWEZNQCLSA-N 0 3 282.343 3.526 50 30 CHEAHN Fc1ccc(CC/N=C/c2ccc3[nH]ccc3c2)cc1 ZINC000019894226 567879542 /nfs/dbraw/zinc/87/95/42/567879542.db2.gz BRYLTKWYBBZPQO-XDHOZWIPSA-N 0 3 266.319 3.969 50 30 CHEAHN C=CCN(CC[C@@H](C)SC)Cc1cccc(OC)c1 ZINC000063871773 570334863 /nfs/dbraw/zinc/33/48/63/570334863.db2.gz NTRYOAULNDIGDC-CQSZACIVSA-N 0 3 279.449 3.825 50 30 CHEAHN CCOc1ccc([C@@H]2CCCN2CCCC#N)cc1 ZINC000053140453 570336215 /nfs/dbraw/zinc/33/62/15/570336215.db2.gz OJXOOLRADIOLDP-INIZCTEOSA-N 0 3 258.365 3.526 50 30 CHEAHN CCN(CC)c1ccc(/C=[NH+]/CCc2ccccc2)c([O-])c1 ZINC000002957906 169845948 /nfs/dbraw/zinc/84/59/48/169845948.db2.gz FRHNPJSKDIIXAY-HMMYKYKNSA-N 0 3 296.414 3.900 50 30 CHEAHN C=CCN(CC=C)CCOc1ccc(/C=C/C)cc1OC ZINC000020272816 171127353 /nfs/dbraw/zinc/12/73/53/171127353.db2.gz CCGOAAZAPRQFSM-VMPITWQZSA-N 0 3 287.403 3.781 50 30 CHEAHN CC(C)=CCCC(C)=C=CC(C)(C)/C=N/n1cnnc1 ZINC000005725996 519402975 /nfs/dbraw/zinc/40/29/75/519402975.db2.gz PEGJGSLJWNMDDX-YBFXNURJSA-N 0 3 272.396 3.986 50 30 CHEAHN C=CCOc1ccccc1CNCCc1ccc(F)cc1 ZINC000019871757 526948667 /nfs/dbraw/zinc/94/86/67/526948667.db2.gz SVKZSHXGDRQNBP-UHFFFAOYSA-N 0 3 285.362 3.723 50 30 CHEAHN N#CC(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385461 567836692 /nfs/dbraw/zinc/83/66/92/567836692.db2.gz NHLFYQDLTPJOFM-SECBINFHSA-N 0 3 297.667 3.804 50 30 CHEAHN C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)/C=N\n1cnnc1 ZINC000032609497 570404816 /nfs/dbraw/zinc/40/48/16/570404816.db2.gz XBWMSYWCFJNHTQ-GPMKDSKKSA-N 0 3 272.396 3.831 50 30 CHEAHN Cc1ccc(CNCCCCC#N)c(Br)c1 ZINC000095973520 185049206 /nfs/dbraw/zinc/04/92/06/185049206.db2.gz QQMXQMVJQLPORG-UHFFFAOYSA-N 0 3 281.197 3.541 50 30 CHEAHN C[C@@H](NCCCC#N)c1ccc(C(F)(F)F)cc1 ZINC000096490874 533376632 /nfs/dbraw/zinc/37/66/32/533376632.db2.gz RADFJLSPUHBBAL-SNVBAGLBSA-N 0 3 256.271 3.660 50 30 CHEAHN N#CC(C(=O)CCc1cccc(Cl)c1)c1ccccn1 ZINC000041492088 260183861 /nfs/dbraw/zinc/18/38/61/260183861.db2.gz NEXWFDCMJYJWBC-CQSZACIVSA-N 0 3 284.746 3.544 50 30 CHEAHN C=C(C)CN[C@H](C)c1ccc(NC(=O)c2ccncc2)cc1 ZINC000096491769 526627220 /nfs/dbraw/zinc/62/72/20/526627220.db2.gz YBUHHGZFNXVZSQ-CQSZACIVSA-N 0 3 295.386 3.561 50 30 CHEAHN C=CCN(CC=C)CCOc1cccc2ccccc21 ZINC000020118423 527642799 /nfs/dbraw/zinc/64/27/99/527642799.db2.gz ZHILCVPERMUCCT-UHFFFAOYSA-N 0 3 267.372 3.893 50 30 CHEAHN C[C@@H](Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1 ZINC000585135257 566829174 /nfs/dbraw/zinc/82/91/74/566829174.db2.gz KWCRUGTXHJWPIB-CQSZACIVSA-N 0 3 279.387 3.793 50 30 CHEAHN CCCCCCCCCCCC(=O)NCCN(C)C ZINC000059666217 566915631 /nfs/dbraw/zinc/91/56/31/566915631.db2.gz KXFJXWOTQMPQNI-UHFFFAOYSA-N 0 3 270.461 3.585 50 30 CHEAHN CC[C@H](C)N(Cc1cccnc1)Cc1cccc(C#N)c1 ZINC000055132095 567100242 /nfs/dbraw/zinc/10/02/42/567100242.db2.gz ORSDVLHVVSGVIZ-HNNXBMFYSA-N 0 3 279.387 3.754 50 30 CHEAHN N#CC(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385462 567836815 /nfs/dbraw/zinc/83/68/15/567836815.db2.gz NHLFYQDLTPJOFM-VIFPVBQESA-N 0 3 297.667 3.804 50 30 CHEAHN N#CC(c1nc2ccccc2[nH]1)c1nc2ccccc2s1 ZINC000008863418 170357719 /nfs/dbraw/zinc/35/77/19/170357719.db2.gz SJHDRTCEBQYPLA-SNVBAGLBSA-N 0 3 290.351 3.828 50 30 CHEAHN C[C@H](NCCCC#N)c1ccc(-c2cccnc2)cc1 ZINC000096492244 533843601 /nfs/dbraw/zinc/84/36/01/533843601.db2.gz YFQUBPFXDODSGE-AWEZNQCLSA-N 0 3 265.360 3.703 50 30 CHEAHN C=CC[N@@H+](Cc1ccccc1C)Cc1ccccc1[O-] ZINC000055253702 518786540 /nfs/dbraw/zinc/78/65/40/518786540.db2.gz HOCSMQKCOZJFQR-UHFFFAOYSA-N 0 3 267.372 3.889 50 30 CHEAHN C=CC[N@H+](Cc1ccccc1C)Cc1ccccc1[O-] ZINC000055253702 518786543 /nfs/dbraw/zinc/78/65/43/518786543.db2.gz HOCSMQKCOZJFQR-UHFFFAOYSA-N 0 3 267.372 3.889 50 30 CHEAHN N#CC(Cc1cccs1)C(=O)Nc1ccccc1Cl ZINC000000419704 567830058 /nfs/dbraw/zinc/83/00/58/567830058.db2.gz PUNFCBWYVDXFAD-SNVBAGLBSA-N 0 3 290.775 3.722 50 30 CHEAHN Cc1c(CN[C@H](C)c2ccc(C#N)cc2)cccc1[N+](=O)[O-] ZINC000119322605 567891974 /nfs/dbraw/zinc/89/19/74/567891974.db2.gz LHPQHHSRHQFDIG-CYBMUJFWSA-N 0 3 295.342 3.626 50 30 CHEAHN CC[C@H](CC#N)N[C@@H](C)CC[C@@H]1CC1(Cl)Cl ZINC000583651191 567940246 /nfs/dbraw/zinc/94/02/46/567940246.db2.gz ISHIJTHFJVUHCB-HBNTYKKESA-N 0 3 263.212 3.631 50 30 CHEAHN C=CCOc1ccc2ccccc2c1CNC[C@H]1CCCO1 ZINC000002648417 567947013 /nfs/dbraw/zinc/94/70/13/567947013.db2.gz SSWUYUKGOWYGSK-MRXNPFEDSA-N 0 3 297.398 3.673 50 30 CHEAHN c1ccc(CN2CCC(N=Nc3ccccc3)CC2)cc1 ZINC000000358460 570265034 /nfs/dbraw/zinc/26/50/34/570265034.db2.gz CTSVHRMWZJAAMG-UHFFFAOYSA-N 0 3 279.387 3.751 50 30 CHEAHN N#Cc1ccnc(Oc2ccccc2CN2CCCCC2)c1 ZINC000067867736 570394145 /nfs/dbraw/zinc/39/41/45/570394145.db2.gz UABAIONIIMITLU-UHFFFAOYSA-N 0 3 293.370 3.731 50 30 CHEAHN N#CC(C(=O)c1ccsc1)c1ccc(C(F)(F)F)cn1 ZINC000041554547 570404184 /nfs/dbraw/zinc/40/41/84/570404184.db2.gz YWGZYVKYFDXTOW-SNVBAGLBSA-N 0 3 296.273 3.652 50 30 CHEAHN C[C@@H](C(=N[O-])c1ccccc1)[N+](=O)C=CCc1ccccc1 ZINC000885976823 1125631475 /nfs/dbraw/zinc/63/14/75/1125631475.db2.gz UVMKGGMVLTYBDD-VOQQISHISA-N 0 3 294.354 3.548 50 30 CHEAHN c1ccc(CC/N=C2/SCCN2Cc2ccccc2)cc1 ZINC000003378460 1125690245 /nfs/dbraw/zinc/69/02/45/1125690245.db2.gz SLAGSLLIISZURQ-VHEBQXMUSA-N 0 3 296.439 3.834 50 30 CHEAHN Fc1ccc(/C=N/CCc2c[nH]c3ccccc23)cc1 ZINC000004827315 170025000 /nfs/dbraw/zinc/02/50/00/170025000.db2.gz QFRUPPGOHITNEN-YBFXNURJSA-N 0 3 266.319 3.969 50 30 CHEAHN CC(N=NC(=N)N)C1CCCCCCCCCCC1 ZINC000004904071 170038881 /nfs/dbraw/zinc/03/88/81/170038881.db2.gz ZTYVASRXOIYRDY-QGOAFFKASA-N 0 3 266.433 3.557 50 30 CHEAHN C=CCNCc1cccc(OCc2ccccc2)c1 ZINC000006701654 170229277 /nfs/dbraw/zinc/22/92/77/170229277.db2.gz JELZCNKHCQJVKX-UHFFFAOYSA-N 0 3 253.345 3.541 50 30 CHEAHN C=CCN(CC=C)CCOc1c(C)cc(C)cc1C ZINC000020272570 171127569 /nfs/dbraw/zinc/12/75/69/171127569.db2.gz CNQSYLDRMRPVMA-UHFFFAOYSA-N 0 3 259.393 3.665 50 30 CHEAHN C=CCN(CC=C)CCOc1cccc(C(F)(F)F)c1 ZINC000020272610 171127580 /nfs/dbraw/zinc/12/75/80/171127580.db2.gz MYGCFHVLYWFPRN-UHFFFAOYSA-N 0 3 285.309 3.758 50 30 CHEAHN C=CCN(CC=C)CCOc1cc(C)ccc1Cl ZINC000020272171 527642112 /nfs/dbraw/zinc/64/21/12/527642112.db2.gz DFYJQFRVUDUKNZ-UHFFFAOYSA-N 0 3 265.784 3.701 50 30 CHEAHN C=CCn1cc(CN[C@@H](C)c2ccc(C)c(C)c2)c(C)n1 ZINC000055282258 566868794 /nfs/dbraw/zinc/86/87/94/566868794.db2.gz FHAUMWKOROZUDQ-HNNXBMFYSA-N 0 3 283.419 3.845 50 30 CHEAHN C=CCNCc1ccc(OCc2cccs2)c(OC)c1 ZINC000004942826 566889087 /nfs/dbraw/zinc/88/90/87/566889087.db2.gz HTFBFBMRTSNSGC-UHFFFAOYSA-N 0 3 289.400 3.611 50 30 CHEAHN N#Cc1cccc(CN2CCC[C@@H]2Cc2ccccc2)c1F ZINC000095454769 567134697 /nfs/dbraw/zinc/13/46/97/567134697.db2.gz LLKBEWZZDLJMJP-GOSISDBHSA-N 0 3 294.373 3.904 50 30 CHEAHN Cc1cc(C#N)c(-c2ccc([C@@H](C)N(C)C)cc2)nc1C ZINC000216227344 567154923 /nfs/dbraw/zinc/15/49/23/567154923.db2.gz PFKRYZFEUXAUMC-CQSZACIVSA-N 0 3 279.387 3.860 50 30 CHEAHN N#CCCCCN(Cc1ccco1)Cc1ccc(O)cc1 ZINC000071915659 567860645 /nfs/dbraw/zinc/86/06/45/567860645.db2.gz REIMQHJYBBSBDJ-UHFFFAOYSA-N 0 3 284.359 3.681 50 30 CHEAHN C=C(C)CC[C@@H](C)NCc1nn(C)c2ccc(C)cc12 ZINC000065465323 570335913 /nfs/dbraw/zinc/33/59/13/570335913.db2.gz QYDIBGWUFSYGJI-CQSZACIVSA-N 0 3 271.408 3.716 50 30 CHEAHN N#Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1 ZINC000000281302 169596074 /nfs/dbraw/zinc/59/60/74/169596074.db2.gz QKEPIVKGBCEVKX-UHFFFAOYSA-N 0 3 299.377 3.509 50 30 CHEAHN C[C@@H](NCCCC#N)c1ccc(-c2ccncc2)cc1 ZINC000096492193 533376390 /nfs/dbraw/zinc/37/63/90/533376390.db2.gz WHQXDIAYHPHVOA-CQSZACIVSA-N 0 3 265.360 3.703 50 30 CHEAHN N#CC1c2ccccc2C=CN1C(=O)/C=C/c1ccccc1 ZINC000005946209 170160338 /nfs/dbraw/zinc/16/03/38/170160338.db2.gz HMBJFHBGJSBPCS-DOJUMQAQSA-N 0 3 286.334 3.778 50 30 CHEAHN C=CCNCc1ccccc1OCc1ccccc1 ZINC000006703095 518955606 /nfs/dbraw/zinc/95/56/06/518955606.db2.gz RVGQBIPYLDFPAC-UHFFFAOYSA-N 0 3 253.345 3.541 50 30 CHEAHN C=CCn1cc(CN[C@@H](CC)c2ccccc2)c(C)n1 ZINC000055042511 566869070 /nfs/dbraw/zinc/86/90/70/566869070.db2.gz SOALEQSCPUJNTO-KRWDZBQOSA-N 0 3 269.392 3.618 50 30 CHEAHN C=CCc1ccc(OCCN2CCCCCC2)c(OC)c1 ZINC000004978688 566890218 /nfs/dbraw/zinc/89/02/18/566890218.db2.gz MZTVJYZAXVIXGI-UHFFFAOYSA-N 0 3 289.419 3.679 50 30 CHEAHN CCCCCCCCN(CCN(C)C)c1ccc(C)nn1 ZINC000097973095 567905335 /nfs/dbraw/zinc/90/53/35/567905335.db2.gz QDGSFEDQOOLZHL-UHFFFAOYSA-N 0 3 292.471 3.514 50 30 CHEAHN CC[C@H](CC#N)N[C@H](C)CC[C@H]1CC1(Cl)Cl ZINC000583651192 567940224 /nfs/dbraw/zinc/94/02/24/567940224.db2.gz ISHIJTHFJVUHCB-OUAUKWLOSA-N 0 3 263.212 3.631 50 30 CHEAHN CCOC(=O)C(C#N)[C@](C)(c1cccs1)c1ccccc1 ZINC000000532590 567942560 /nfs/dbraw/zinc/94/25/60/567942560.db2.gz QBFZSHHTOKKTFK-WMLDXEAASA-N 0 3 299.395 3.757 50 30 CHEAHN Cc1cc(CN2CCCC2)cc(Oc2ncccc2C#N)c1 ZINC000067866982 570394209 /nfs/dbraw/zinc/39/42/09/570394209.db2.gz AUKLBRDRWGIVSX-UHFFFAOYSA-N 0 3 293.370 3.650 50 30 CHEAHN C=CCOc1ccc(Br)cc1CNC(C)(C)C ZINC000004670792 566890298 /nfs/dbraw/zinc/89/02/98/566890298.db2.gz DMFAZPNFWBCACP-UHFFFAOYSA-N 0 3 298.224 3.902 50 30 CHEAHN N#CC(C(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1 ZINC000000162469 567054790 /nfs/dbraw/zinc/05/47/90/567054790.db2.gz ROQZDYUDIBWRFI-NSHDSACASA-N 0 3 295.729 3.706 50 30 CHEAHN N#Cc1ccc(CN2CCC[C@@H]2c2ccccc2)cc1 ZINC000057473854 567157353 /nfs/dbraw/zinc/15/73/53/567157353.db2.gz XJHFWPNTTVUXDW-GOSISDBHSA-N 0 3 262.356 3.895 50 30 CHEAHN N#CC1c2ccccc2C=CN1C(=O)/C=C\c1ccccc1 ZINC000034911700 567852555 /nfs/dbraw/zinc/85/25/55/567852555.db2.gz HMBJFHBGJSBPCS-LENZSSGSSA-N 0 3 286.334 3.778 50 30 CHEAHN N#Cc1ccc(CN2CCC[C@H]2c2cccs2)cc1 ZINC000014168772 567915599 /nfs/dbraw/zinc/91/55/99/567915599.db2.gz NNGGGJAZXPSVTK-HNNXBMFYSA-N 0 3 268.385 3.957 50 30 CHEAHN Cc1ccc(C)c(NC(=O)C(C#N)Cc2cccs2)c1 ZINC000000419682 567930313 /nfs/dbraw/zinc/93/03/13/567930313.db2.gz SDKXLAZOZWSTEG-CYBMUJFWSA-N 0 3 284.384 3.686 50 30 CHEAHN CC(C)(CCC#N)CN[C@@H]1CCOc2ccc(F)cc21 ZINC000189584195 567938959 /nfs/dbraw/zinc/93/89/59/567938959.db2.gz JJOFEWQMKJDPIQ-CQSZACIVSA-N 0 3 276.355 3.569 50 30 CHEAHN Cc1c(CN[C@@H]2CCSc3ccccc32)cc(C#N)n1C ZINC000130675590 570253958 /nfs/dbraw/zinc/25/39/58/570253958.db2.gz CLTSGEZCIUJSSK-MRXNPFEDSA-N 0 3 297.427 3.532 50 30 CHEAHN C#CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OC ZINC000002846094 570310546 /nfs/dbraw/zinc/31/05/46/570310546.db2.gz DYQLYNQHPYWWJV-HNNXBMFYSA-N 0 3 295.382 3.558 50 30 CHEAHN C#CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OC ZINC000002846095 570310567 /nfs/dbraw/zinc/31/05/67/570310567.db2.gz DYQLYNQHPYWWJV-OAHLLOKOSA-N 0 3 295.382 3.558 50 30 CHEAHN CCN1CCC(N=Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000004934172 170042400 /nfs/dbraw/zinc/04/24/00/170042400.db2.gz DCZQKBBOURJNBD-UHFFFAOYSA-N 0 3 286.206 3.877 50 30 CHEAHN C[C@H]1CCCCN1CC#C[C@]1(C)CCCC(C)(C)O1 ZINC000006668839 170224479 /nfs/dbraw/zinc/22/44/79/170224479.db2.gz RRUDIIVBXNZDGC-RDJZCZTQSA-N 0 3 263.425 3.602 50 30 CHEAHN N#Cc1cccnc1Oc1ccccc1CN1CCCCC1 ZINC000067983242 526755157 /nfs/dbraw/zinc/75/51/57/526755157.db2.gz MMLYNMNLFLZUKM-UHFFFAOYSA-N 0 3 293.370 3.731 50 30 CHEAHN N#CC(C(=O)CC1=CCCCC1)c1nc2ccccc2[nH]1 ZINC000066003469 567068042 /nfs/dbraw/zinc/06/80/42/567068042.db2.gz DKIYHHZEPQFBCV-CYBMUJFWSA-N 0 3 279.343 3.630 50 30 CHEAHN N#Cc1cccc(CN2CCC[C@H]2Cc2ccccc2)c1F ZINC000095454768 567134094 /nfs/dbraw/zinc/13/40/94/567134094.db2.gz LLKBEWZZDLJMJP-SFHVURJKSA-N 0 3 294.373 3.904 50 30 CHEAHN O=[N+](Cc1c([O-])ccc2ccccc21)c1ccccc1 ZINC000003156663 567938768 /nfs/dbraw/zinc/93/87/68/567938768.db2.gz JEYIVRIOKMXZNG-PDGQHHTCSA-N 0 3 263.296 3.806 50 30 CHEAHN C=CCNCCOc1ccc(Cl)cc1C(C)(C)C ZINC000003002150 570315130 /nfs/dbraw/zinc/31/51/30/570315130.db2.gz QDULCRXBLHSHIG-UHFFFAOYSA-N 0 3 267.800 3.792 50 30 CHEAHN C[C@H](C(=N[O-])c1ccccc1)[N+](=O)C=CCc1ccccc1 ZINC000885976820 1125631510 /nfs/dbraw/zinc/63/15/10/1125631510.db2.gz UVMKGGMVLTYBDD-OYIQHOFWSA-N 0 3 294.354 3.548 50 30 CHEAHN C[C@@H](NCCCC#N)c1ccc(-c2cccnc2)cc1 ZINC000096492245 533375988 /nfs/dbraw/zinc/37/59/88/533375988.db2.gz YFQUBPFXDODSGE-CQSZACIVSA-N 0 3 265.360 3.703 50 30 CHEAHN C=CCOc1ccc(CNCc2ccc(C)cc2)cc1 ZINC000006698010 170227526 /nfs/dbraw/zinc/22/75/26/170227526.db2.gz OTSBKWKJELHIGF-UHFFFAOYSA-N 0 3 267.372 3.850 50 30 CHEAHN C=CCNCc1ccc(OCc2cccs2)cc1 ZINC000006855886 170249841 /nfs/dbraw/zinc/24/98/41/170249841.db2.gz PTEDCTBMLQDDLZ-UHFFFAOYSA-N 0 3 259.374 3.603 50 30 CHEAHN C[C@H](c1ccccc1)N(C)CCOc1ccc(C#N)cc1 ZINC000039987630 174182086 /nfs/dbraw/zinc/18/20/86/174182086.db2.gz YZBVZRUUTSBPCV-OAHLLOKOSA-N 0 3 280.371 3.630 50 30 CHEAHN C[C@H](NCCCC#N)c1ccccc1C(F)(F)F ZINC000096492070 533842774 /nfs/dbraw/zinc/84/27/74/533842774.db2.gz ONBPKYDODRLPLH-JTQLQIEISA-N 0 3 256.271 3.660 50 30 CHEAHN N#Cc1ccc(CN[C@H](Cc2ccccc2)C2CC2)c(F)c1 ZINC000095421988 567130815 /nfs/dbraw/zinc/13/08/15/567130815.db2.gz JXRWAKCZQVNKGP-LJQANCHMSA-N 0 3 294.373 3.808 50 30 CHEAHN C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1 ZINC000001688206 567841659 /nfs/dbraw/zinc/84/16/59/567841659.db2.gz WDEAKMXEZRUYOK-MRXNPFEDSA-N 0 3 278.399 3.694 50 30 in-vitro CHEAHN CCOC(=O)C(C#N)[C@@](C)(c1cccs1)c1ccccc1 ZINC000000532592 567942571 /nfs/dbraw/zinc/94/25/71/567942571.db2.gz QBFZSHHTOKKTFK-YOEHRIQHSA-N 0 3 299.395 3.757 50 30 CHEAHN Cc1ccc(-c2ccc(CN3CCC(C#N)CC3)cc2)o1 ZINC000216207427 567947724 /nfs/dbraw/zinc/94/77/24/567947724.db2.gz WFBGRBZNIQWYLD-UHFFFAOYSA-N 0 3 280.371 3.991 50 30 CHEAHN Cc1ccc(C(C)C)c(OCC#CCN2CCCCC2)c1 ZINC000002862909 567948686 /nfs/dbraw/zinc/94/86/86/567948686.db2.gz JEIPPAPJTPYYKX-UHFFFAOYSA-N 0 3 285.431 3.987 50 30 CHEAHN C=C(C)CC[C@H](C)NCc1nn(C)c2ccc(C)cc12 ZINC000065465321 570335927 /nfs/dbraw/zinc/33/59/27/570335927.db2.gz QYDIBGWUFSYGJI-AWEZNQCLSA-N 0 3 271.408 3.716 50 30 CHEAHN c1ccc(CC/N=C2\SCCN2Cc2ccccc2)cc1 ZINC000105788173 186071837 /nfs/dbraw/zinc/07/18/37/186071837.db2.gz SLAGSLLIISZURQ-HNENSFHCSA-N 0 3 296.439 3.834 50 30 CHEAHN FC(F)(F)c1cccc(NC2=NCCCCC2)c1 ZINC000001510325 169710684 /nfs/dbraw/zinc/71/06/84/169710684.db2.gz DKFANZYBLOUZNJ-UHFFFAOYSA-N 0 3 256.271 3.899 50 30 CHEAHN C=CCOc1ccc(CNCc2ccccc2)cc1 ZINC000006312990 170190283 /nfs/dbraw/zinc/19/02/83/170190283.db2.gz ANLOSKPZOMCJIL-UHFFFAOYSA-N 0 3 253.345 3.541 50 30 CHEAHN C=C(C)CN[C@@H](C)c1ccc(NC(=O)c2ccncc2)cc1 ZINC000096491767 526626755 /nfs/dbraw/zinc/62/67/55/526626755.db2.gz YBUHHGZFNXVZSQ-AWEZNQCLSA-N 0 3 295.386 3.561 50 30 CHEAHN C=CCOc1ccccc1CNCCc1ccccc1 ZINC000019797570 526948953 /nfs/dbraw/zinc/94/89/53/526948953.db2.gz MZYDHUJKZCUDLM-UHFFFAOYSA-N 0 3 267.372 3.584 50 30 CHEAHN CN(C)Cc1ccccc1Sc1ccc(C#N)cc1 ZINC000075373211 566944438 /nfs/dbraw/zinc/94/44/38/566944438.db2.gz LYWVVMCWDLUXCD-UHFFFAOYSA-N 0 3 268.385 3.771 50 30 CHEAHN N#Cc1ccc(CN2CCC[C@H]2c2ccsc2)cc1 ZINC000036393235 567000736 /nfs/dbraw/zinc/00/07/36/567000736.db2.gz JLOWCZLDICGVGD-INIZCTEOSA-N 0 3 268.385 3.957 50 30 CHEAHN N#CC(C(=O)c1cc(F)c(F)cc1Cl)c1ccccn1 ZINC000003171839 567162545 /nfs/dbraw/zinc/16/25/45/567162545.db2.gz PQKMHPXJDLUXDU-SECBINFHSA-N 0 3 292.672 3.503 50 30 CHEAHN [O-]c1ccccc1[C@@H](C#Cc1ccccc1)[NH+]1CCCCC1 ZINC000004104350 567187820 /nfs/dbraw/zinc/18/78/20/567187820.db2.gz WQYWURJMEQYSQM-LJQANCHMSA-N 0 3 291.394 3.971 50 30 CHEAHN C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C ZINC000002015528 567843869 /nfs/dbraw/zinc/84/38/69/567843869.db2.gz GJJQIGFCGLPOQK-INIZCTEOSA-N 0 3 278.399 3.836 50 30 in-vitro CHEAHN C=CCN(Cc1ccc(C(F)(F)F)cc1)C1CC1 ZINC000045006500 570294614 /nfs/dbraw/zinc/29/46/14/570294614.db2.gz VUNDNCLDQOFSLW-UHFFFAOYSA-N 0 3 255.283 3.856 50 30 CHEAHN C=CCOc1c(CNC2CCCC2)cc(Cl)cc1OC ZINC000002886466 570311704 /nfs/dbraw/zinc/31/17/04/570311704.db2.gz ZGNJQTZJKGLXCF-UHFFFAOYSA-N 0 3 295.810 3.946 50 30 CHEAHN C=CCOc1ccc(Br)cc1CNC(C)C ZINC000004868063 170034073 /nfs/dbraw/zinc/03/40/73/170034073.db2.gz XNHDKBDUVFMELE-UHFFFAOYSA-N 0 3 284.197 3.512 50 30 CHEAHN C=CCNCc1cccc(OC)c1OCc1ccccc1 ZINC000006702771 170230157 /nfs/dbraw/zinc/23/01/57/170230157.db2.gz ZRWCIOASQJLZLF-UHFFFAOYSA-N 0 3 283.371 3.550 50 30 CHEAHN C=CC[C@](C)(NCCc1ccccc1)c1ccco1 ZINC000019455560 527228038 /nfs/dbraw/zinc/22/80/38/527228038.db2.gz IJYXMFGUZDROSD-KRWDZBQOSA-N 0 3 255.361 3.903 50 30 CHEAHN N#CC(C(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1 ZINC000000162464 567053622 /nfs/dbraw/zinc/05/36/22/567053622.db2.gz ROQZDYUDIBWRFI-LLVKDONJSA-N 0 3 295.729 3.706 50 30 CHEAHN N#Cc1ccc(CN2CCC[C@H]2c2ccccc2)cc1 ZINC000057473852 567157998 /nfs/dbraw/zinc/15/79/98/567157998.db2.gz XJHFWPNTTVUXDW-SFHVURJKSA-N 0 3 262.356 3.895 50 30 CHEAHN C=CCOc1ccccc1CN(C)CCc1ccccc1 ZINC000023281346 567888204 /nfs/dbraw/zinc/88/82/04/567888204.db2.gz YIEKYRDRKSVIDQ-UHFFFAOYSA-N 0 3 281.399 3.926 50 30 CHEAHN COc1ccc(/N=C/N(C)c2ccc(OC)cc2)cc1 ZINC000100970483 567939543 /nfs/dbraw/zinc/93/95/43/567939543.db2.gz OOPWZBCUTGCVLE-SFQUDFHCSA-N 0 3 270.332 3.500 50 30 CHEAHN C=CCNCCOc1ccc(-c2ccccc2)cc1 ZINC000012343798 567940138 /nfs/dbraw/zinc/94/01/38/567940138.db2.gz XXEBUDIXVWSPCB-UHFFFAOYSA-N 0 3 253.345 3.508 50 30 CHEAHN CCN(CC)Cc1cccc(NC(=O)C2(C#N)CCCC2)c1 ZINC000024926735 570228293 /nfs/dbraw/zinc/22/82/93/570228293.db2.gz PMYPZDRRTXVUQY-UHFFFAOYSA-N 0 3 299.418 3.551 50 30 CHEAHN C=CC[C@@]1(CO)CCCN(Cc2ccc3occc3c2)C1 ZINC000092045676 180311200 /nfs/dbraw/zinc/31/12/00/180311200.db2.gz VUHYFKSMKAKVRH-GOSISDBHSA-N 0 3 285.387 3.583 50 30 CHEAHN CCOC(=O)C(C#N)[C@](C)(c1cccs1)c1ccccc1 ZINC000000532589 169663317 /nfs/dbraw/zinc/66/33/17/169663317.db2.gz QBFZSHHTOKKTFK-RHSMWYFYSA-N 0 3 299.395 3.757 50 30 CHEAHN Cc1cccc(C)c1/C(=N\CCN(C)C)c1ccccc1 ZINC000007078275 170266589 /nfs/dbraw/zinc/26/65/89/170266589.db2.gz XGMHEJVUQOFFGR-VXPUYCOJSA-N 0 3 280.415 3.702 50 30 CHEAHN C=CCNCc1cccc(OCc2ccccc2F)c1 ZINC000006701311 518955817 /nfs/dbraw/zinc/95/58/17/518955817.db2.gz HMMBLDLPVHWRPM-UHFFFAOYSA-N 0 3 271.335 3.680 50 30 CHEAHN N#Cc1c(CN2CCC[C@H]3CCCC[C@@H]32)cn2ccccc12 ZINC000084606655 566886273 /nfs/dbraw/zinc/88/62/73/566886273.db2.gz YYRLZABUYCDBIF-QAPCUYQASA-N 0 3 293.414 3.966 50 30 CHEAHN COc1ccc([C@H]2CCCN2Cc2cccc(C#N)c2)cc1 ZINC000016339376 566943083 /nfs/dbraw/zinc/94/30/83/566943083.db2.gz VNYYYWAHAPXTHB-LJQANCHMSA-N 0 3 292.382 3.904 50 30 CHEAHN COc1ccc([C@@H]2CCCN2Cc2cccc(C#N)c2)cc1 ZINC000016339375 566943877 /nfs/dbraw/zinc/94/38/77/566943877.db2.gz VNYYYWAHAPXTHB-IBGZPJMESA-N 0 3 292.382 3.904 50 30 CHEAHN CC[C@H](NCc1cc(C#N)n(C)c1C)c1ccc(C)cc1 ZINC000010218618 567018213 /nfs/dbraw/zinc/01/82/13/567018213.db2.gz LYHLNYHQBFOWMR-SFHVURJKSA-N 0 3 281.403 3.755 50 30 CHEAHN Cc1ccc(NCc2ccc(C#N)cc2)c(CN(C)C)c1 ZINC000095429106 567130788 /nfs/dbraw/zinc/13/07/88/567130788.db2.gz BLDDVQMXEMRXLD-UHFFFAOYSA-N 0 3 279.387 3.540 50 30 CHEAHN [O-]c1ccccc1[C@H](C#Cc1ccccc1)[NH+]1CCCCC1 ZINC000004104349 567186743 /nfs/dbraw/zinc/18/67/43/567186743.db2.gz WQYWURJMEQYSQM-IBGZPJMESA-N 0 3 291.394 3.971 50 30 CHEAHN N#CC(C(=O)c1cc(F)c(F)cc1Cl)c1ccccn1 ZINC000003171841 567923739 /nfs/dbraw/zinc/92/37/39/567923739.db2.gz PQKMHPXJDLUXDU-VIFPVBQESA-N 0 3 292.672 3.503 50 30 CHEAHN C=C(C)[C@H]1CCC(C)=C1CC(C)(C)/C=N/n1cnnc1 ZINC000000301747 567926380 /nfs/dbraw/zinc/92/63/80/567926380.db2.gz XBWMSYWCFJNHTQ-MRGVZLDZSA-N 0 3 272.396 3.831 50 30 CHEAHN N#CC(C(=O)CCCc1ccc(Cl)cc1)c1ccccn1 ZINC000049458368 567946947 /nfs/dbraw/zinc/94/69/47/567946947.db2.gz CFFZXQJQIHRGSA-OAHLLOKOSA-N 0 3 298.773 3.934 50 30 CHEAHN CN(CCCCC#N)[C@H](c1ccc(F)cc1)c1cccnc1 ZINC000095395799 184965508 /nfs/dbraw/zinc/96/55/08/184965508.db2.gz ZBPYEWKMXRDWTJ-GOSISDBHSA-N 0 3 297.377 3.936 50 30 CHEAHN COc1ccc(NC2=Nc3ccccc3CC2)cc1 ZINC000016662354 533251775 /nfs/dbraw/zinc/25/17/75/533251775.db2.gz JSPWKXVREJVMOS-UHFFFAOYSA-N 0 3 252.317 3.784 50 30 CHEAHN COc1ccc(/C=N/CC[C@@H]2CCOC(C)(C)C2)cc1 ZINC000004785658 170016809 /nfs/dbraw/zinc/01/68/09/170016809.db2.gz TYSWNJMEOLDUIV-QFGUUYLXSA-N 0 3 275.392 3.709 50 30 CHEAHN CN1CCC(=NN=C(c2ccccc2)c2ccccc2)CC1 ZINC000005444461 170099773 /nfs/dbraw/zinc/09/97/73/170099773.db2.gz DPTJVHYNBSKKKR-UHFFFAOYSA-N 0 3 291.398 3.606 50 30 CHEAHN C=CC[C@@](C)(NCCc1ccccc1)c1ccco1 ZINC000019455562 260146957 /nfs/dbraw/zinc/14/69/57/260146957.db2.gz IJYXMFGUZDROSD-QGZVFWFLSA-N 0 3 255.361 3.903 50 30 CHEAHN C=CCc1cc(OC)ccc1OCCN1CCC[C@H](C)C1 ZINC000000469588 519131699 /nfs/dbraw/zinc/13/16/99/519131699.db2.gz NRIUDTSULXJOTL-HNNXBMFYSA-N 0 3 289.419 3.534 50 30 CHEAHN C=CCc1ccccc1OCCN1CCC(C)CC1 ZINC000003001162 519145526 /nfs/dbraw/zinc/14/55/26/519145526.db2.gz AYDYTNJTPKMUBK-UHFFFAOYSA-N 0 3 259.393 3.526 50 30 CHEAHN C=CCNCc1ccccc1OCc1ccc(C)cc1 ZINC000012854496 526664036 /nfs/dbraw/zinc/66/40/36/526664036.db2.gz CVAWSFIJGUXAJF-UHFFFAOYSA-N 0 3 267.372 3.850 50 30 CHEAHN C[C@H](Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1 ZINC000585135256 566829536 /nfs/dbraw/zinc/82/95/36/566829536.db2.gz KWCRUGTXHJWPIB-AWEZNQCLSA-N 0 3 279.387 3.793 50 30 CHEAHN N#CC1c2ccccc2C=CN1C(=O)/C=C\c1ccccc1 ZINC000034911702 567852326 /nfs/dbraw/zinc/85/23/26/567852326.db2.gz HMBJFHBGJSBPCS-RXQFDZFGSA-N 0 3 286.334 3.778 50 30 CHEAHN N#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 ZINC000000812224 570309707 /nfs/dbraw/zinc/30/97/07/570309707.db2.gz XVQZXXZMESUNQH-UHFFFAOYSA-N 0 3 256.736 3.501 50 30 CHEAHN N#Cc1cccc(Oc2ccccc2CN2CCCCC2)n1 ZINC000067965667 570394008 /nfs/dbraw/zinc/39/40/08/570394008.db2.gz YGAZWJQPKPSMRI-UHFFFAOYSA-N 0 3 293.370 3.731 50 30 CHEAHN C=C(C)CN(CC)C/C=C/c1ccccc1[N+](=O)[O-] ZINC000000215916 526546545 /nfs/dbraw/zinc/54/65/45/526546545.db2.gz SEIAJETWGVRJPY-VQHVLOKHSA-N 0 3 260.337 3.506 50 30 CHEAHN COc1ccc([C@H](C)NCc2ccc(C#N)cc2)cc1F ZINC000035019013 566842505 /nfs/dbraw/zinc/84/25/05/566842505.db2.gz ZSURATYIOFTEON-LBPRGKRZSA-N 0 3 284.334 3.557 50 30 CHEAHN CN(Cc1cn2ccccc2c1C#N)C1CCCCC1 ZINC000170627109 567015409 /nfs/dbraw/zinc/01/54/09/567015409.db2.gz MADVLJUOTQHDDA-UHFFFAOYSA-N 0 3 267.376 3.575 50 30 CHEAHN C[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cn2ccccc2c1C#N ZINC000170632210 567033814 /nfs/dbraw/zinc/03/38/14/567033814.db2.gz GBBUTSGEHDRZJU-RKVPGOIHSA-N 0 3 293.414 3.964 50 30 CHEAHN COc1ccc(/C=N/CC[C@H]2CCOC(C)(C)C2)cc1 ZINC000002266009 567073432 /nfs/dbraw/zinc/07/34/32/567073432.db2.gz TYSWNJMEOLDUIV-RAOBZKRQSA-N 0 3 275.392 3.709 50 30 CHEAHN COc1cccc([C@H]2CCCN2Cc2ccc(C#N)cc2)c1 ZINC000010225761 567205708 /nfs/dbraw/zinc/20/57/08/567205708.db2.gz LPKNSXFPJKLPFZ-LJQANCHMSA-N 0 3 292.382 3.904 50 30 CHEAHN Brc1ccc(NC2=NCCCCC2)cc1 ZINC000013375928 567865950 /nfs/dbraw/zinc/86/59/50/567865950.db2.gz WKAPZQBQPAHBJK-UHFFFAOYSA-N 0 3 267.170 3.643 50 30 CHEAHN C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)/C=N/n1cnnc1 ZINC000000301753 567926560 /nfs/dbraw/zinc/92/65/60/567926560.db2.gz XBWMSYWCFJNHTQ-FRSZACSASA-N 0 3 272.396 3.831 50 30 CHEAHN CC[C@H](CC#N)N[C@@H](C)CC[C@H]1CC1(Cl)Cl ZINC000583651185 567940039 /nfs/dbraw/zinc/94/00/39/567940039.db2.gz ISHIJTHFJVUHCB-GARJFASQSA-N 0 3 263.212 3.631 50 30 CHEAHN C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000004477930 570331030 /nfs/dbraw/zinc/33/10/30/570331030.db2.gz MKDXFVQSWSAIDD-XVCCMJOCSA-N 0 3 280.371 3.929 50 30 CHEAHN C[C@H](C(=N[O-])c1ccccc1)[N+](=O)C=CCc1ccccc1 ZINC000885976821 1125631289 /nfs/dbraw/zinc/63/12/89/1125631289.db2.gz UVMKGGMVLTYBDD-UWBSAQJWSA-N 0 3 294.354 3.548 50 30 CHEAHN C[C@H](c1cccs1)N(C)Cc1ccc(C#N)cc1 ZINC000040013671 174183056 /nfs/dbraw/zinc/18/30/56/174183056.db2.gz NNABXFYZUOBWOC-GFCCVEGCSA-N 0 3 256.374 3.813 50 30 CHEAHN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1ccc(CO)o1 ZINC000055393043 519121408 /nfs/dbraw/zinc/12/14/08/519121408.db2.gz NOFMUJLQHWLLOP-HOTGVXAUSA-N 0 3 287.403 3.813 50 30 CHEAHN C=CCOc1ccc(CNCc2cccs2)cc1 ZINC000002178129 566903736 /nfs/dbraw/zinc/90/37/36/566903736.db2.gz AGZQEJIQEPFVNX-UHFFFAOYSA-N 0 3 259.374 3.603 50 30 CHEAHN COc1ccc(CN(Cc2cccc(C#N)c2)C2CC2)cc1 ZINC000012931171 566931072 /nfs/dbraw/zinc/93/10/72/566931072.db2.gz VLPNUPSKDYIMBI-UHFFFAOYSA-N 0 3 292.382 3.731 50 30 CHEAHN CC[C@@H](NCc1cc(C#N)n(C)c1C)c1ccc(C)cc1 ZINC000010218622 567017093 /nfs/dbraw/zinc/01/70/93/567017093.db2.gz LYHLNYHQBFOWMR-GOSISDBHSA-N 0 3 281.403 3.755 50 30 CHEAHN Cc1ccc(C(=O)N2c3ccccc3C=CC2C#N)cc1 ZINC000000478165 567832559 /nfs/dbraw/zinc/83/25/59/567832559.db2.gz XDWWHAZSPYDPLI-INIZCTEOSA-N 0 3 274.323 3.561 50 30 CHEAHN N#CC1C=Cc2ccccc2N1C(=O)c1c(F)cccc1F ZINC000042784399 567891986 /nfs/dbraw/zinc/89/19/86/567891986.db2.gz PODFWEHPONGBPM-GFCCVEGCSA-N 0 3 296.276 3.531 50 30 CHEAHN N#Cc1ccc(F)c(CN2CC[C@@H](c3ccccc3)C2)c1 ZINC000050266862 567925745 /nfs/dbraw/zinc/92/57/45/567925745.db2.gz NIPBBVSQXMDQTE-MRXNPFEDSA-N 0 3 280.346 3.687 50 30 CHEAHN C=CCOc1ccc(Cl)cc1CNC1CCCC1 ZINC000002861440 567948743 /nfs/dbraw/zinc/94/87/43/567948743.db2.gz WVTFAEBZWNGAAQ-UHFFFAOYSA-N 0 3 265.784 3.937 50 30 CHEAHN C[C@@H]1CCCCN1CC#C[C@]1(C)CCCC(C)(C)O1 ZINC000006668838 170224632 /nfs/dbraw/zinc/22/46/32/170224632.db2.gz RRUDIIVBXNZDGC-WBVHZDCISA-N 0 3 263.425 3.602 50 30 CHEAHN CCC1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O ZINC000008337248 170331827 /nfs/dbraw/zinc/33/18/27/170331827.db2.gz BVUSERZPZOAIFO-VIFPVBQESA-N 0 3 289.187 3.623 50 30 CHEAHN C=CCN(CC=C)CCOc1ccccc1OC(C)C ZINC000020272375 171127728 /nfs/dbraw/zinc/12/77/28/171127728.db2.gz AASJUPBLPHEBSE-UHFFFAOYSA-N 0 3 275.392 3.527 50 30 CHEAHN C=CCc1cc(OC)ccc1OCCN1CCC[C@@H](C)C1 ZINC000000469586 519132616 /nfs/dbraw/zinc/13/26/16/519132616.db2.gz NRIUDTSULXJOTL-OAHLLOKOSA-N 0 3 289.419 3.534 50 30 CHEAHN CN(C)CC#CCN1c2ccccc2Sc2ccccc21 ZINC000095918226 566879208 /nfs/dbraw/zinc/87/92/08/566879208.db2.gz RSKWIRVCNLZSCQ-UHFFFAOYSA-N 0 3 294.423 3.854 50 30 CHEAHN N#CC(C(=O)CC1=CCCCC1)c1nc2ccccc2[nH]1 ZINC000084583246 566885050 /nfs/dbraw/zinc/88/50/50/566885050.db2.gz DKIYHHZEPQFBCV-ZDUSSCGKSA-N 0 3 279.343 3.630 50 30 CHEAHN N#Cc1c(CN2CCC[C@@H]3CCCC[C@@H]32)cn2ccccc12 ZINC000084606657 566886252 /nfs/dbraw/zinc/88/62/52/566886252.db2.gz YYRLZABUYCDBIF-YJBOKZPZSA-N 0 3 293.414 3.966 50 30 CHEAHN CCN1CCN(c2ccc(N=Cc3ccccc3)cc2)CC1 ZINC000252630462 567069791 /nfs/dbraw/zinc/06/97/91/567069791.db2.gz VACWCGFCJHORDW-UHFFFAOYSA-N 0 3 293.414 3.579 50 30 CHEAHN Cc1c(CN[C@@H](C)c2ccc(C#N)cc2)cccc1[N+](=O)[O-] ZINC000119322451 567892029 /nfs/dbraw/zinc/89/20/29/567892029.db2.gz LHPQHHSRHQFDIG-ZDUSSCGKSA-N 0 3 295.342 3.626 50 30 CHEAHN CC[C@H](CC#N)N[C@H](C)CC[C@@H]1CC1(Cl)Cl ZINC000583651190 567940059 /nfs/dbraw/zinc/94/00/59/567940059.db2.gz ISHIJTHFJVUHCB-GMTAPVOTSA-N 0 3 263.212 3.631 50 30 CHEAHN N#CC(C(=O)CCCc1ccc(Cl)cc1)c1ccccn1 ZINC000049458370 567946892 /nfs/dbraw/zinc/94/68/92/567946892.db2.gz CFFZXQJQIHRGSA-HNNXBMFYSA-N 0 3 298.773 3.934 50 30 CHEAHN