smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN(CC=C)Cc1c[nH]c2ccccc12 ZINC000000110337 166335612 /nfs/dbraw/zinc/33/56/12/166335612.db2.gz QCAGDBAHYRSLLN-UHFFFAOYSA-N 0 3 226.323 3.342 50 30 BGEAHN N#Cc1c(F)cccc1C(C#N)c1cccs1 ZINC000000167588 181077025 /nfs/dbraw/zinc/07/70/25/181077025.db2.gz NXLQXFASJWXVQZ-LLVKDONJSA-N 0 3 242.278 3.414 50 30 BGEAHN N#Cc1c(F)cccc1C(C#N)c1cccs1 ZINC000000167590 181077735 /nfs/dbraw/zinc/07/77/35/181077735.db2.gz NXLQXFASJWXVQZ-NSHDSACASA-N 0 3 242.278 3.414 50 30 BGEAHN ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1 ZINC000000170633 383838148 /nfs/dbraw/zinc/83/81/48/383838148.db2.gz AHSBEVKCEQXEOP-GASCZTMLSA-N 0 3 244.338 3.034 50 30 BGEAHN C=CC[C@H](NCc1ccccc1)c1ccncc1 ZINC000000274821 386604905 /nfs/dbraw/zinc/60/49/05/386604905.db2.gz JCZZZRJJTYOSNW-INIZCTEOSA-N 0 3 238.334 3.489 50 30 BGEAHN C=CC[C@@H](NCc1ccccc1)c1ccncc1 ZINC000000274824 188224931 /nfs/dbraw/zinc/22/49/31/188224931.db2.gz JCZZZRJJTYOSNW-MRXNPFEDSA-N 0 3 238.334 3.489 50 30 BGEAHN Cc1ccc(NC2=NCCC2)cc1Cl ZINC000000341108 178359614 /nfs/dbraw/zinc/35/96/14/178359614.db2.gz OEDDJDFKTNJJKN-UHFFFAOYSA-N 0 3 208.692 3.062 50 30 BGEAHN CCN(CC)CC#Cc1cccc(Cl)c1 ZINC000000344384 344714719 /nfs/dbraw/zinc/71/47/19/344714719.db2.gz PDZHNWPDPKYEJY-UHFFFAOYSA-N 0 3 221.731 3.033 50 30 BGEAHN C=CCc1cc(OC)c(OC)cc1[C@H](C)N(C)C ZINC000000393183 386146192 /nfs/dbraw/zinc/14/61/92/386146192.db2.gz KCXMMVIJQUYEOA-NSHDSACASA-N 0 3 249.354 3.055 50 30 BGEAHN C=CCc1cc(OC)c(OC)cc1[C@@H](C)N(C)C ZINC000000393184 188225339 /nfs/dbraw/zinc/22/53/39/188225339.db2.gz KCXMMVIJQUYEOA-LLVKDONJSA-N 0 3 249.354 3.055 50 30 BGEAHN C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1CNCc1ccco1 ZINC000000519638 385413696 /nfs/dbraw/zinc/41/36/96/385413696.db2.gz QFRCDAQAQCMDPU-SNPRPXQTSA-N 0 3 249.354 3.129 50 30 BGEAHN CCCN(CC#Cc1ccccc1)CCC ZINC000001510102 169091343 /nfs/dbraw/zinc/09/13/43/169091343.db2.gz JVLCIWLFCKTNNM-UHFFFAOYSA-N 0 3 215.340 3.160 50 30 BGEAHN CC(C)CN=C1CCCc2ccccc2N1 ZINC000001852544 358978328 /nfs/dbraw/zinc/97/83/28/358978328.db2.gz PHXRFTGKXJBGMW-UHFFFAOYSA-N 0 3 216.328 3.489 50 30 BGEAHN CCCCN=C1CCc2ccccc2N1 ZINC000002074978 346493348 /nfs/dbraw/zinc/49/33/48/346493348.db2.gz FWUTXPDKCCFFGD-UHFFFAOYSA-N 0 3 202.301 3.243 50 30 BGEAHN C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1CNCc1ccco1 ZINC000002145004 388862816 /nfs/dbraw/zinc/86/28/16/388862816.db2.gz QFRCDAQAQCMDPU-VHDGCEQUSA-N 0 3 249.354 3.129 50 30 BGEAHN N#CCCCCN1CC=C(c2ccccc2)CC1 ZINC000002168158 356365354 /nfs/dbraw/zinc/36/53/54/356365354.db2.gz NJECJNQSVPBQTO-UHFFFAOYSA-N 0 3 240.350 3.470 50 30 BGEAHN C=CC[C@@H](C#Cc1ccccc1)N1CCCCC1 ZINC000002241900 386667441 /nfs/dbraw/zinc/66/74/41/386667441.db2.gz QWMGKHZXTIVUPL-KRWDZBQOSA-N 0 3 239.362 3.469 50 30 BGEAHN C=CC[C@H](C#Cc1ccccc1)N1CCCCC1 ZINC000002241901 187364459 /nfs/dbraw/zinc/36/44/59/187364459.db2.gz QWMGKHZXTIVUPL-QGZVFWFLSA-N 0 3 239.362 3.469 50 30 BGEAHN Cc1ccc(NC2=NCCCCC2)cc1 ZINC000002387576 178359444 /nfs/dbraw/zinc/35/94/44/178359444.db2.gz JPSLTRZLHPBDFA-UHFFFAOYSA-N 0 3 202.301 3.189 50 30 BGEAHN C[C@@H](CC#CCN1CCCCC1)OC(C)(C)C ZINC000002485632 642377881 /nfs/dbraw/zinc/37/78/81/642377881.db2.gz RDTUHWZIBQWJMA-AWEZNQCLSA-N 0 3 237.387 3.069 50 30 BGEAHN C[C@H](CC#CCN1CCCCC1)OC(C)(C)C ZINC000002485633 642379543 /nfs/dbraw/zinc/37/95/43/642379543.db2.gz RDTUHWZIBQWJMA-CQSZACIVSA-N 0 3 237.387 3.069 50 30 BGEAHN Cc1cccc(C)c1NC1=NCCCCC1 ZINC000002638110 179028644 /nfs/dbraw/zinc/02/86/44/179028644.db2.gz HYDOARUOCAKPRJ-UHFFFAOYSA-N 0 3 216.328 3.497 50 30 BGEAHN C=CCN(CC=C)CCCOc1ccccc1 ZINC000002839776 518768453 /nfs/dbraw/zinc/76/84/53/518768453.db2.gz UNYMNOQQRDCXCK-UHFFFAOYSA-N 0 3 231.339 3.130 50 30 BGEAHN C=CCOc1ccccc1CN1CCCCC1 ZINC000002893882 386019324 /nfs/dbraw/zinc/01/93/24/386019324.db2.gz GETGLWVQIAIAHL-UHFFFAOYSA-N 0 3 231.339 3.237 50 30 BGEAHN C=CCOc1ccc(CN2CCCCC2)cc1 ZINC000002981239 188179965 /nfs/dbraw/zinc/17/99/65/188179965.db2.gz WPQWPTKQCHKZMP-UHFFFAOYSA-N 0 3 231.339 3.237 50 30 BGEAHN C=CCNCCOc1ccc(Cl)c(Cl)c1 ZINC000003000409 166398792 /nfs/dbraw/zinc/39/87/92/166398792.db2.gz ULZDUGJBPYQBGR-UHFFFAOYSA-N 0 3 246.137 3.148 50 30 BGEAHN C=CCNCCOc1cc(C)ccc1C(C)(C)C ZINC000003001955 166399157 /nfs/dbraw/zinc/39/91/57/166399157.db2.gz JJDNNHGFYMLEEV-UHFFFAOYSA-N 0 3 247.382 3.447 50 30 BGEAHN C=CCNCCOc1ccc(C(C)(C)C)cc1C ZINC000003002241 166399697 /nfs/dbraw/zinc/39/96/97/166399697.db2.gz LQEHWAIVLTTXGA-UHFFFAOYSA-N 0 3 247.382 3.447 50 30 BGEAHN C=CCNCCOc1ccc(C(C)C)c(C)c1 ZINC000003003516 166398381 /nfs/dbraw/zinc/39/83/81/166398381.db2.gz YIHKBFOHPQEGTI-UHFFFAOYSA-N 0 3 233.355 3.273 50 30 BGEAHN C(=N/CCc1ccccc1)\c1ccccc1 ZINC000003139055 166230103 /nfs/dbraw/zinc/23/01/03/166230103.db2.gz OOBAKFDIGIHHOM-DTQAZKPQSA-N 0 3 209.292 3.348 50 30 BGEAHN CCN(CC)C(C)(C)C#Cc1ccccc1 ZINC000003160602 343686920 /nfs/dbraw/zinc/68/69/20/343686920.db2.gz MRZPSRPKQURMKO-UHFFFAOYSA-N 0 3 215.340 3.159 50 30 BGEAHN C=CCNCCOc1cc(C(C)C)ccc1C ZINC000003461178 166399917 /nfs/dbraw/zinc/39/99/17/166399917.db2.gz OSWPXFRVDPPZDG-UHFFFAOYSA-N 0 3 233.355 3.273 50 30 BGEAHN C=CCNCCOc1cc(C)cc(C(C)C)c1 ZINC000003461649 166398833 /nfs/dbraw/zinc/39/88/33/166398833.db2.gz KGHFTSBEQZMPCN-UHFFFAOYSA-N 0 3 233.355 3.273 50 30 BGEAHN C=C(C)[C@@H]1CC[C@H](C)O[C@H]1CNCc1ccco1 ZINC000004027302 352590442 /nfs/dbraw/zinc/59/04/42/352590442.db2.gz QFRCDAQAQCMDPU-QEJZJMRPSA-N 0 3 249.354 3.129 50 30 BGEAHN C=CCNc1c2c(nc3ccccc31)CCC2 ZINC000004159188 386851511 /nfs/dbraw/zinc/85/15/11/386851511.db2.gz VALSFAFDUABSDV-UHFFFAOYSA-N 0 3 224.307 3.321 50 30 BGEAHN Cc1ccccc1/N=C1\C[C@H](C)N(C)C[C@H]1C ZINC000004466949 179244061 /nfs/dbraw/zinc/24/40/61/179244061.db2.gz QWTISDOHQBTPQV-MMEFHMBZSA-N 0 3 230.355 3.428 50 30 BGEAHN C=CCNCCOc1cc(Cl)ccc1Cl ZINC000004568352 166399833 /nfs/dbraw/zinc/39/98/33/166399833.db2.gz FECNKXLBRBQXJI-UHFFFAOYSA-N 0 3 246.137 3.148 50 30 BGEAHN Oc1ccc(CC/N=C/c2ccccc2)cc1 ZINC000004656492 183268901 /nfs/dbraw/zinc/26/89/01/183268901.db2.gz MXBLMHZZTHPSFU-FOWTUZBSSA-N 0 3 225.291 3.054 50 30 BGEAHN CCOc1ccc(NC2=NCCCCC2)cc1 ZINC000004831791 342752942 /nfs/dbraw/zinc/75/29/42/342752942.db2.gz FVKYQHGTZNYLRC-UHFFFAOYSA-N 0 3 232.327 3.279 50 30 BGEAHN C=CCNCCOc1c(C)ccc(C)c1Cl ZINC000004841180 166398368 /nfs/dbraw/zinc/39/83/68/166398368.db2.gz RHECLTMVOCRXCK-UHFFFAOYSA-N 0 3 239.746 3.111 50 30 BGEAHN C=CCNCc1ccc(-c2ccccc2F)o1 ZINC000004841318 386786536 /nfs/dbraw/zinc/78/65/36/386786536.db2.gz OHPRBXDPUSBFRC-UHFFFAOYSA-N 0 3 231.270 3.361 50 30 BGEAHN C=CCNCCOc1cccc(OCCCC)c1 ZINC000004841399 166399127 /nfs/dbraw/zinc/39/91/27/166399127.db2.gz XVJRMEDFHPFPPP-UHFFFAOYSA-N 0 3 249.354 3.020 50 30 BGEAHN C=CCNCCOc1cccc(C(C)(C)C)c1 ZINC000004868580 166398900 /nfs/dbraw/zinc/39/89/00/166398900.db2.gz WHIITWRFASLFRP-UHFFFAOYSA-N 0 3 233.355 3.139 50 30 BGEAHN C=CCNCc1ccc(-c2ccccc2)o1 ZINC000004869836 386791101 /nfs/dbraw/zinc/79/11/01/386791101.db2.gz NWIYJTYHRFUACX-UHFFFAOYSA-N 0 3 213.280 3.222 50 30 BGEAHN C=CCNCCOc1c(C)cc(C)cc1CC=C ZINC000004870263 166399588 /nfs/dbraw/zinc/39/95/88/166399588.db2.gz VIYZGGTWNZYGPX-UHFFFAOYSA-N 0 3 245.366 3.186 50 30 BGEAHN C=CCc1cc(Cl)ccc1OCCN(C)C ZINC000004915169 187299988 /nfs/dbraw/zinc/29/99/88/187299988.db2.gz ATSQKJJGZQDNKO-UHFFFAOYSA-N 0 3 239.746 3.009 50 30 BGEAHN C=C(C)CN(CC)Cc1ccccc1OC ZINC000004988876 386794665 /nfs/dbraw/zinc/79/46/65/386794665.db2.gz YRFCEALZZPDKNC-UHFFFAOYSA-N 0 3 219.328 3.093 50 30 BGEAHN C=C(C)CN(CC)Cc1cccc(OC)c1OC ZINC000004988914 385284488 /nfs/dbraw/zinc/28/44/88/385284488.db2.gz GUFRHHAIBLKJFA-UHFFFAOYSA-N 0 3 249.354 3.102 50 30 BGEAHN C=C(C)CN(CC)Cc1ccc(OC)c(OC)c1 ZINC000004989057 342755530 /nfs/dbraw/zinc/75/55/30/342755530.db2.gz MOXAMRVZQDDIMR-UHFFFAOYSA-N 0 3 249.354 3.102 50 30 BGEAHN C=CCOc1ccccc1CN1CCC[C@@H](C)C1 ZINC000004989098 387467692 /nfs/dbraw/zinc/46/76/92/387467692.db2.gz JGRCAFAESOEQRC-CQSZACIVSA-N 0 3 245.366 3.483 50 30 BGEAHN C=CCOc1ccccc1CN1CCC[C@H](C)C1 ZINC000004989099 387468213 /nfs/dbraw/zinc/46/82/13/387468213.db2.gz JGRCAFAESOEQRC-AWEZNQCLSA-N 0 3 245.366 3.483 50 30 BGEAHN C=C(C)CN(CC)Cc1cc(OC)cc(OC)c1 ZINC000004989138 188051512 /nfs/dbraw/zinc/05/15/12/188051512.db2.gz KZPKKOPMDFUCIT-UHFFFAOYSA-N 0 3 249.354 3.102 50 30 BGEAHN COc1ccc(/C=N/CCc2ccccc2)cc1 ZINC000005358695 175048831 /nfs/dbraw/zinc/04/88/31/175048831.db2.gz LIEINIMOJFWECY-GHRIWEEISA-N 0 3 239.318 3.357 50 30 BGEAHN CN=C(Nc1ccc(OC)cc1)c1ccccc1 ZINC000005659707 188332809 /nfs/dbraw/zinc/33/28/09/188332809.db2.gz VYPXFLITYYTHMJ-UHFFFAOYSA-N 0 3 240.306 3.184 50 30 BGEAHN C=C(C)CN(CC)Cc1ccc(OC)cc1 ZINC000005686340 355359287 /nfs/dbraw/zinc/35/92/87/355359287.db2.gz PHZAMJIDEBPYGO-UHFFFAOYSA-N 0 3 219.328 3.093 50 30 BGEAHN C=CCN(CC=C)Cc1ccc(C)cc1 ZINC000006204435 166334100 /nfs/dbraw/zinc/33/41/00/166334100.db2.gz SOYXLOIULNFPGQ-UHFFFAOYSA-N 0 3 201.313 3.169 50 30 BGEAHN C=C(C)C[N@H+](CC)Cc1cccc(OCC)c1[O-] ZINC000006274625 188224973 /nfs/dbraw/zinc/22/49/73/188224973.db2.gz YBPQKZSTVKQAQW-UHFFFAOYSA-N 0 3 249.354 3.189 50 30 BGEAHN C=C(C)C[N@@H+](CC)Cc1cccc(OCC)c1[O-] ZINC000006274625 188224972 /nfs/dbraw/zinc/22/49/72/188224972.db2.gz YBPQKZSTVKQAQW-UHFFFAOYSA-N 0 3 249.354 3.189 50 30 BGEAHN CC1(C)CCC[C@@](C)(C#CCN2CCCCC2)O1 ZINC000006668118 360559961 /nfs/dbraw/zinc/55/99/61/360559961.db2.gz ZLSVQAFHAJFLQF-INIZCTEOSA-N 0 3 249.398 3.214 50 30 BGEAHN CC1(C)CCC[C@](C)(C#CCN2CCCCC2)O1 ZINC000006668119 360559771 /nfs/dbraw/zinc/55/97/71/360559771.db2.gz ZLSVQAFHAJFLQF-MRXNPFEDSA-N 0 3 249.398 3.214 50 30 BGEAHN CCN(CC)CC#C[C@]1(C)CCCC(C)(C)O1 ZINC000006668124 188225112 /nfs/dbraw/zinc/22/51/12/188225112.db2.gz OHBOLSJGOYXUFE-HNNXBMFYSA-N 0 3 237.387 3.069 50 30 BGEAHN CCN(CC)CC#C[C@@]1(C)CCCC(C)(C)O1 ZINC000006668125 360559604 /nfs/dbraw/zinc/55/96/04/360559604.db2.gz OHBOLSJGOYXUFE-OAHLLOKOSA-N 0 3 237.387 3.069 50 30 BGEAHN C=CCNCc1ccc(Cl)c(Cl)c1 ZINC000006855868 386832413 /nfs/dbraw/zinc/83/24/13/386832413.db2.gz PXNDPJQOMCOTNO-UHFFFAOYSA-N 0 3 216.111 3.269 50 30 BGEAHN C=CCNCc1ccc(-c2ccc(F)cc2)o1 ZINC000006855906 386832300 /nfs/dbraw/zinc/83/23/00/386832300.db2.gz XMUJLBPUUKZGRH-UHFFFAOYSA-N 0 3 231.270 3.361 50 30 BGEAHN C=CCNCCOc1ccc(Cl)c(CC)c1 ZINC000006995601 166399535 /nfs/dbraw/zinc/39/95/35/166399535.db2.gz WRTGYNDNZKJWMQ-UHFFFAOYSA-N 0 3 239.746 3.057 50 30 BGEAHN C=CCNCc1c(OC)ccc2ccccc21 ZINC000008494324 386946157 /nfs/dbraw/zinc/94/61/57/386946157.db2.gz GKTCMQNRRHIIIJ-UHFFFAOYSA-N 0 3 227.307 3.124 50 30 BGEAHN C=CCNCc1ccc(OCC)c(Cl)c1 ZINC000010475000 384277596 /nfs/dbraw/zinc/27/75/96/384277596.db2.gz LAFNNXGPIXVZTE-UHFFFAOYSA-N 0 3 225.719 3.014 50 30 BGEAHN Cc1ccccc1NC(=N)c1ccccc1 ZINC000012410213 179244552 /nfs/dbraw/zinc/24/45/52/179244552.db2.gz SGPIDHDYGLZSSU-UHFFFAOYSA-N 0 3 210.280 3.032 50 30 BGEAHN Cc1ccc(NC(=N)c2ccccc2)cc1 ZINC000012417302 178359043 /nfs/dbraw/zinc/35/90/43/178359043.db2.gz HHFCSRZWYLEWTG-UHFFFAOYSA-N 0 3 210.280 3.032 50 30 BGEAHN CN(C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012505847 385239539 /nfs/dbraw/zinc/23/95/39/385239539.db2.gz IVTBYGAHXYCWQD-UHFFFAOYSA-N 0 3 236.318 3.287 50 30 BGEAHN C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1CNCc1ccco1 ZINC000012658189 388723083 /nfs/dbraw/zinc/72/30/83/388723083.db2.gz QFRCDAQAQCMDPU-AEGPPILISA-N 0 3 249.354 3.129 50 30 BGEAHN CC(C)C(=O)C(C#N)c1nc2ccccc2s1 ZINC000012699434 353169466 /nfs/dbraw/zinc/16/94/66/353169466.db2.gz OAHVTGDLHRHBRB-SECBINFHSA-N 0 3 244.319 3.129 50 30 BGEAHN CC(C)C(=O)C(C#N)c1nc2ccccc2s1 ZINC000012699439 353169432 /nfs/dbraw/zinc/16/94/32/353169432.db2.gz OAHVTGDLHRHBRB-VIFPVBQESA-N 0 3 244.319 3.129 50 30 BGEAHN Oc1ccc(/C=N/CCc2ccccc2)cc1 ZINC000013130858 183266538 /nfs/dbraw/zinc/26/65/38/183266538.db2.gz QPPNIQMNSLTBNG-FOWTUZBSSA-N 0 3 225.291 3.054 50 30 BGEAHN Cc1cc(C)cc(C(=N)Nc2cccc(C#N)c2)c1 ZINC000013138798 384350636 /nfs/dbraw/zinc/35/06/36/384350636.db2.gz AMYFSZJRVFIVOL-UHFFFAOYSA-N 0 3 249.317 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UDPKAVNFZKBNND-UHFFFAOYSA-N 0 3 232.302 3.098 50 30 BGEAHN CC(C)(NCCCC#N)c1ccc(F)c(F)c1 ZINC000096492188 188016658 /nfs/dbraw/zinc/01/66/58/188016658.db2.gz WYXGQGZSUQNNNI-UHFFFAOYSA-N 0 3 238.281 3.093 50 30 BGEAHN C=CCC[C@H](C)N[C@H](C)c1nc(C)cs1 ZINC000097374491 166302400 /nfs/dbraw/zinc/30/24/00/166302400.db2.gz CBHRHLYAUBPYFV-GXSJLCMTSA-N 0 3 224.373 3.457 50 30 BGEAHN C=CCC[C@H](C)N[C@@H](C)c1nc(C)cs1 ZINC000097374492 166300219 /nfs/dbraw/zinc/30/02/19/166300219.db2.gz CBHRHLYAUBPYFV-ONGXEEELSA-N 0 3 224.373 3.457 50 30 BGEAHN C=CCC[C@@H](C)N[C@H](C)c1nc(C)cs1 ZINC000097374494 166295109 /nfs/dbraw/zinc/29/51/09/166295109.db2.gz CBHRHLYAUBPYFV-MWLCHTKSSA-N 0 3 224.373 3.457 50 30 BGEAHN C=CCC[C@@H](C)N[C@@H](C)c1nc(C)cs1 ZINC000097374495 166296242 /nfs/dbraw/zinc/29/62/42/166296242.db2.gz CBHRHLYAUBPYFV-KOLCDFICSA-N 0 3 224.373 3.457 50 30 BGEAHN CCCCCCCNCc1ccccn1 ZINC000101414457 520058259 /nfs/dbraw/zinc/05/82/59/520058259.db2.gz ACJGZVRERQWADD-UHFFFAOYSA-N 0 3 206.333 3.142 50 30 BGEAHN Oc1ccc(CC/N=C\c2ccccc2)cc1 ZINC000102432958 183269019 /nfs/dbraw/zinc/26/90/19/183269019.db2.gz MXBLMHZZTHPSFU-VBKFSLOCSA-N 0 3 225.291 3.054 50 30 BGEAHN Cc1ccccc1/N=C1/C[C@H](C)N(C)C[C@@H]1C ZINC000103471690 179244249 /nfs/dbraw/zinc/24/42/49/179244249.db2.gz QWTISDOHQBTPQV-CRQJOFGKSA-N 0 3 230.355 3.428 50 30 BGEAHN Cc1ccccc1/N=C1/C[C@@H](C)N(C)C[C@@H]1C ZINC000103471694 179244774 /nfs/dbraw/zinc/24/47/74/179244774.db2.gz QWTISDOHQBTPQV-UBQVSUSGSA-N 0 3 230.355 3.428 50 30 BGEAHN C(=N\CCc1ccccc1)\c1ccccc1 ZINC000106880509 166229410 /nfs/dbraw/zinc/22/94/10/166229410.db2.gz OOBAKFDIGIHHOM-SSZFMOIBSA-N 0 3 209.292 3.348 50 30 BGEAHN CC[C@]1(C)CCCN(C[C@@H](C#N)CCC#N)CC1 ZINC000110671298 388648994 /nfs/dbraw/zinc/64/89/94/388648994.db2.gz MDUQCWOWADQALL-HUUCEWRRSA-N 0 3 247.386 3.332 50 30 BGEAHN C=CCNCc1cnc(C2CCCC2)s1 ZINC000119576891 387475665 /nfs/dbraw/zinc/47/56/65/387475665.db2.gz ZDUOTZBDXJHNHP-UHFFFAOYSA-N 0 3 222.357 3.076 50 30 BGEAHN C#CCCCCN[C@@H](C)c1ccccc1F ZINC000130764489 188048719 /nfs/dbraw/zinc/04/87/19/188048719.db2.gz MSJLDKGYZQJLAY-LBPRGKRZSA-N 0 3 219.303 3.280 50 30 BGEAHN C#CCCCCN[C@H](C)c1ccccc1F ZINC000130764715 187360183 /nfs/dbraw/zinc/36/01/83/187360183.db2.gz MSJLDKGYZQJLAY-GFCCVEGCSA-N 0 3 219.303 3.280 50 30 BGEAHN C=C(C)CN[C@H](C)c1sc(CC)nc1C ZINC000130773664 385059426 /nfs/dbraw/zinc/05/94/26/385059426.db2.gz KTSQRQBFVKGOJS-SECBINFHSA-N 0 3 224.373 3.241 50 30 BGEAHN C=C(C)CN[C@@H](C)c1sc(CC)nc1C ZINC000130773883 385059864 /nfs/dbraw/zinc/05/98/64/385059864.db2.gz KTSQRQBFVKGOJS-VIFPVBQESA-N 0 3 224.373 3.241 50 30 BGEAHN C=CCC[C@H](C)NCc1nc(C)c(C)s1 ZINC000134926757 166300133 /nfs/dbraw/zinc/30/01/33/166300133.db2.gz XYXDAUGNYCEGQM-VIFPVBQESA-N 0 3 224.373 3.204 50 30 BGEAHN C=CCC[C@@H](C)NCc1nc(C)c(C)s1 ZINC000134926772 166295121 /nfs/dbraw/zinc/29/51/21/166295121.db2.gz XYXDAUGNYCEGQM-SECBINFHSA-N 0 3 224.373 3.204 50 30 BGEAHN Cc1ccccc1/N=C1\C[C@@H](C)N(C)C[C@H]1C ZINC000136440008 179244478 /nfs/dbraw/zinc/24/44/78/179244478.db2.gz QWTISDOHQBTPQV-QVDVFPETSA-N 0 3 230.355 3.428 50 30 BGEAHN CN1CCC([C@@H](C#N)c2ccc(Cl)cc2)CC1 ZINC000169795030 173000362 /nfs/dbraw/zinc/00/03/62/173000362.db2.gz GZBQLCAJEXWOOC-AWEZNQCLSA-N 0 3 248.757 3.289 50 30 BGEAHN N#Cc1ccccc1CN1CCC2(CCCC2)C1 ZINC000174269047 487499791 /nfs/dbraw/zinc/49/97/91/487499791.db2.gz XICHHVDHDPOEAR-UHFFFAOYSA-N 0 3 240.350 3.324 50 30 BGEAHN CC[C@@]1(C)CCCN(C[C@@H](C#N)CCC#N)CC1 ZINC000195536565 171199564 /nfs/dbraw/zinc/19/95/64/171199564.db2.gz MDUQCWOWADQALL-CABCVRRESA-N 0 3 247.386 3.332 50 30 BGEAHN COc1ccc(CC/N=C\c2ccccc2)cc1 ZINC000230241507 371877182 /nfs/dbraw/zinc/87/71/82/371877182.db2.gz IJYPJILCSSMCDO-LGMDPLHJSA-N 0 3 239.318 3.357 50 30 BGEAHN CC(C)SCCN[C@H](C)c1cccc(C#N)c1 ZINC000241161301 167332801 /nfs/dbraw/zinc/33/28/01/167332801.db2.gz JZTDWXYKUARKQJ-GFCCVEGCSA-N 0 3 248.395 3.350 50 30 BGEAHN CC(C)SCCN[C@@H](C)c1cccc(C#N)c1 ZINC000241161302 167332714 /nfs/dbraw/zinc/33/27/14/167332714.db2.gz JZTDWXYKUARKQJ-LBPRGKRZSA-N 0 3 248.395 3.350 50 30 BGEAHN CC(C)SCCN[C@H](C)c1ccc(C#N)cc1 ZINC000336714647 167332652 /nfs/dbraw/zinc/33/26/52/167332652.db2.gz SCSPAAHQNDPEHR-GFCCVEGCSA-N 0 3 248.395 3.350 50 30 BGEAHN CC(C)SCCN[C@@H](C)c1ccc(C#N)cc1 ZINC000336714652 167332949 /nfs/dbraw/zinc/33/29/49/167332949.db2.gz SCSPAAHQNDPEHR-LBPRGKRZSA-N 0 3 248.395 3.350 50 30 BGEAHN CC(C)(C#N)c1ccc(-c2cc(N)ccn2)cc1 ZINC000426387208 387563500 /nfs/dbraw/zinc/56/35/00/387563500.db2.gz DIPMCWVZFPEBKX-UHFFFAOYSA-N 0 3 237.306 3.132 50 30 BGEAHN