smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CC[C@H]2[C@@H]1CCN2Cc1csc(C)n1 ZINC000096038555 185069713 /nfs/dbraw/zinc/06/97/13/185069713.db2.gz UXQHISHGUXQOLY-KBPBESRZSA-N 0 3 263.410 2.286 40 30 CEEBHN COC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 ZINC000107204762 186162529 /nfs/dbraw/zinc/16/25/29/186162529.db2.gz LYZFZVHZDKLENZ-ULQDDVLXSA-N 0 3 286.375 2.327 40 30 CEEBHN CN(C)CC#CCN1CCC[C@@]2(CCOC(C)(C)C2)C1 ZINC000003155524 289071866 /nfs/dbraw/zinc/07/18/66/289071866.db2.gz FNHNVWBVDVWANA-KRWDZBQOSA-N 0 3 278.440 2.223 40 30 CEEBHN COc1ccc(C=CC(=O)C(CN(C)C)CN(C)C)cc1 ZINC000001581520 361210115 /nfs/dbraw/zinc/21/01/15/361210115.db2.gz ABAQDPTUBKTTAD-DHZHZOJOSA-N 0 3 290.407 2.017 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(OC)c1 ZINC000096184369 364406724 /nfs/dbraw/zinc/40/67/24/364406724.db2.gz BORVAVXMKCAOAE-JKSUJKDBSA-N 0 3 286.375 2.170 40 30 CEEBHN C=CCO[C@@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200157 364408988 /nfs/dbraw/zinc/40/89/88/364408988.db2.gz KZYYQSJIOGPBRI-IXDOHACOSA-N 0 3 288.391 2.059 40 30 CEEBHN C=CCN1C(=O)CCC12CCN(Cc1cccn1C)CC2 ZINC000096228080 364414540 /nfs/dbraw/zinc/41/45/40/364414540.db2.gz IEPVMBNNSMDHMP-UHFFFAOYSA-N 0 3 287.407 2.168 40 30 CEEBHN N#C[C@@H]1CCC[C@H](N[C@H]2c3ccccc3C[C@H]2O)C1 ZINC000185883078 327849320 /nfs/dbraw/zinc/84/93/20/327849320.db2.gz FOWXPBCKEJPSNW-JMGFVUJMSA-N 0 3 256.349 2.317 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 ZINC000096184327 364407632 /nfs/dbraw/zinc/40/76/32/364407632.db2.gz BMIJSFCEJQUWQV-LSDHHAIUSA-N 0 3 286.375 2.250 40 30 CEEBHN CO[C@H]1COC2(C1)CCN(Cc1cccc(C#N)c1)CC2 ZINC000096158775 364403436 /nfs/dbraw/zinc/40/34/36/364403436.db2.gz WUIHMGFLLWGIAT-MRXNPFEDSA-N 0 3 286.375 2.328 40 30 CEEBHN C=CCO[C@H]1CCN([C@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200541 364410222 /nfs/dbraw/zinc/41/02/22/364410222.db2.gz KZYYQSJIOGPBRI-ULQDDVLXSA-N 0 3 288.391 2.059 40 30 CEEBHN NC(=O)COc1ccc(/C=N\C2CCCCC2)cc1 ZINC000408965663 375518733 /nfs/dbraw/zinc/51/87/33/375518733.db2.gz WYWRAEIIDQSOOM-YVLHZVERSA-N 0 3 260.337 2.302 40 30 CEEBHN C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)CCN2C1 ZINC000096249533 394678295 /nfs/dbraw/zinc/67/82/95/394678295.db2.gz FCMVZQFNKRKTMF-GOEBONIOSA-N 0 3 276.380 2.049 40 30 CEEBHN O=[N+]([O-])c1ccc(O/N=C2\CN3CCC2CC3)cc1 ZINC000012374656 170481135 /nfs/dbraw/zinc/48/11/35/170481135.db2.gz BQAFRSHCCMFZNZ-BUHFOSPRSA-N 0 3 261.281 2.055 40 30 CEEBHN C=CCO[C@@H]1C[C@@H]2CN(Cc3ccsc3)CCN2C1 ZINC000096054968 185076502 /nfs/dbraw/zinc/07/65/02/185076502.db2.gz NAKFFNJBZIGNJP-HUUCEWRRSA-N 0 3 278.421 2.209 40 30 CEEBHN CCCCCCOc1ccc(C=NNC(=N)N)cc1 ZINC000033961113 343418177 /nfs/dbraw/zinc/41/81/77/343418177.db2.gz VKBSQPDJLKXCTH-GZTJUZNOSA-N 0 3 262.357 2.253 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000096184366 364407203 /nfs/dbraw/zinc/40/72/03/364407203.db2.gz GCGFNGYMXMZFSO-JKSUJKDBSA-N 0 3 281.359 2.033 40 30 CEEBHN Cc1nc(N)[n-]c(=O)c1CCC[NH+]=Cc1ccccc1 ZINC000018257993 361518884 /nfs/dbraw/zinc/51/88/84/361518884.db2.gz DQIDYTHKSXLCQM-LICLKQGHSA-N 0 3 270.336 2.125 40 30 CEEBHN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccc(C#N)c1 ZINC000096186255 364406471 /nfs/dbraw/zinc/40/64/71/364406471.db2.gz YZCZGJFPKLRJQX-IAGOWNOFSA-N 0 3 295.386 2.310 40 30 CEEBHN CCCCCCCNCc1cnc(N2CCOCC2)nc1 ZINC000103596628 394716057 /nfs/dbraw/zinc/71/60/57/394716057.db2.gz NXTZEKMXHGKIGC-UHFFFAOYSA-N 0 3 292.427 2.373 40 30 CEEBHN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)o1 ZINC000096056514 185077030 /nfs/dbraw/zinc/07/70/30/185077030.db2.gz RGYDNBCLZKOSRC-HUUCEWRRSA-N 0 3 274.364 2.339 40 30 CEEBHN Cc1nc(N)[n-]c(=O)c1CCC[NH+]=Cc1ccccc1 ZINC000104169560 185916453 /nfs/dbraw/zinc/91/64/53/185916453.db2.gz DQIDYTHKSXLCQM-YVLHZVERSA-N 0 3 270.336 2.125 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cc1 ZINC000096184371 364407143 /nfs/dbraw/zinc/40/71/43/364407143.db2.gz FIWQCPJOPHVOQX-JKSUJKDBSA-N 0 3 288.366 2.229 40 30 CEEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1cccn1C)C2 ZINC000096214865 256805060 /nfs/dbraw/zinc/80/50/60/256805060.db2.gz HXEBXTLPLDTOFK-KRWDZBQOSA-N 0 3 287.407 2.282 40 30 CEEBHN C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)CCN2C1 ZINC000096082314 185092188 /nfs/dbraw/zinc/09/21/88/185092188.db2.gz OLSPEKQPLJRUEA-DLBZAZTESA-N 0 3 290.382 2.287 40 30 CEEBHN N#C[C@@H]1CNC[C@H]1c1ccc(Br)cc1 ZINC000260428519 344652603 /nfs/dbraw/zinc/65/26/03/344652603.db2.gz YLMNQDCQDBVXNW-KOLCDFICSA-N 0 3 251.127 2.276 40 30 CEEBHN C=CCN1CC[C@H]2O[C@@H](C(=O)N3CCC(C)CC3)CC[C@H]21 ZINC000096187269 364407745 /nfs/dbraw/zinc/40/77/45/364407745.db2.gz RXNLOXQKMNDUSH-BZUAXINKSA-N 0 3 292.423 2.053 40 30 CEEBHN N#C[C@@H]1CNC[C@H]1c1cc(Br)cs1 ZINC000409424018 623495866 /nfs/dbraw/zinc/49/58/66/623495866.db2.gz WQTBLMOGXBWQPN-HTRCEHHLSA-N 0 3 257.156 2.337 40 30 CEEBHN C=CCOC[C@]12CCCO[C@@H]1CCN(CC=C)C2 ZINC000096039718 185069504 /nfs/dbraw/zinc/06/95/04/185069504.db2.gz WJFVTXIIYUAOMP-HUUCEWRRSA-N 0 3 251.370 2.246 40 30 CEEBHN CCOC(=O)C=C(Nc1cc(C)on1)N(CC)CC ZINC000016957484 361499426 /nfs/dbraw/zinc/49/94/26/361499426.db2.gz RKPNYZXGJATCOO-OWBHPGMISA-N 0 3 267.329 2.308 40 30 CEEBHN CCOC(=O)CC(=Nc1cc(C)on1)N(CC)CC ZINC000016957484 361499431 /nfs/dbraw/zinc/49/94/31/361499431.db2.gz RKPNYZXGJATCOO-OWBHPGMISA-N 0 3 267.329 2.308 40 30 CEEBHN C#CCC(C)(C)OC[C@H](O)CN1CCc2ccccc2C1 ZINC000028295178 361670733 /nfs/dbraw/zinc/67/07/33/361670733.db2.gz VPTTUFXGZFVCHC-QGZVFWFLSA-N 0 3 287.403 2.224 40 30 CEEBHN C=CCN1CC[C@H]2[C@@H]1CCN2Cc1c(C)noc1C ZINC000096184326 364406442 /nfs/dbraw/zinc/40/64/42/364406442.db2.gz XGGLAMOMZZVEOZ-GJZGRUSLSA-N 0 3 261.369 2.126 40 30 CEEBHN C=CCN1CC[C@@H]2[C@H]1CCN2Cc1csc(C)n1 ZINC000306140576 376541388 /nfs/dbraw/zinc/54/13/88/376541388.db2.gz UXQHISHGUXQOLY-ZIAGYGMSSA-N 0 3 263.410 2.286 40 30 CEEBHN Cc1nnc([C@H]2CCN(Cc3ccc(C#N)cc3)C2)o1 ZINC000049169177 362342510 /nfs/dbraw/zinc/34/25/10/362342510.db2.gz AWHAPAWFHNOKSI-AWEZNQCLSA-N 0 3 268.320 2.239 40 30 biogenic,in-vitro CEEBHN CNC(=O)[C@H]1CCC[C@]12CCN(Cc1ccc(C#N)cc1)C2 ZINC000108532099 186222193 /nfs/dbraw/zinc/22/21/93/186222193.db2.gz ZJEHUXZSHPGIBN-SJLPKXTDSA-N 0 3 297.402 2.296 40 30 CEEBHN N#Cc1ccc([N+](=O)[O-])cc1OCCN1CCCCC1 ZINC000001661270 361214992 /nfs/dbraw/zinc/21/49/92/361214992.db2.gz VCFACWYTHFQJCY-UHFFFAOYSA-N 0 3 275.308 2.331 40 30 CEEBHN C=CCNCc1cc2cc(OCC)ccc2[nH]c1=O ZINC000004130506 361301797 /nfs/dbraw/zinc/30/17/97/361301797.db2.gz VBUYHXFSMAHVMZ-UHFFFAOYSA-N 0 3 258.321 2.202 40 30 CEEBHN N#C[C@@H]1CNC[C@@H]1c1cc(Br)cs1 ZINC000409424027 623495827 /nfs/dbraw/zinc/49/58/27/623495827.db2.gz WQTBLMOGXBWQPN-SVRRBLITSA-N 0 3 257.156 2.337 40 30 CEEBHN C=CCN1CC[C@H]2[C@H]1CCN2Cc1csc(C)n1 ZINC000096038554 344239220 /nfs/dbraw/zinc/23/92/20/344239220.db2.gz UXQHISHGUXQOLY-KGLIPLIRSA-N 0 3 263.410 2.286 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 ZINC000096184328 364407329 /nfs/dbraw/zinc/40/73/29/364407329.db2.gz VBKCOYIXGRYNJK-DLBZAZTESA-N 0 3 267.376 2.393 40 30 CEEBHN Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CCN1CCCC1 ZINC000218783630 394456809 /nfs/dbraw/zinc/45/68/09/394456809.db2.gz OFVANCJPJVDRTH-AWEZNQCLSA-N 0 3 283.375 2.435 40 30 CEEBHN CC(=Cc1ccccc1)C(=O)C(CN(C)C)CN(C)C ZINC000001586833 277728313 /nfs/dbraw/zinc/72/83/13/277728313.db2.gz GOLDIDAFXKZTNL-KAMYIIQDSA-N 0 3 274.408 2.398 40 30 CEEBHN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccsc1 ZINC000096056513 185077331 /nfs/dbraw/zinc/07/73/31/185077331.db2.gz PLROVLMKVNGIKS-ZIAGYGMSSA-N 0 3 276.405 2.499 40 30 CEEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(F)c(F)c1 ZINC000020503766 361583598 /nfs/dbraw/zinc/58/35/98/361583598.db2.gz DHIKTLOUHULVOQ-SOUVJXGZSA-N 0 3 290.357 2.398 40 30 biogenic,in-vitro CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccs1 ZINC000096184363 364406873 /nfs/dbraw/zinc/40/68/73/364406873.db2.gz OGRWSTCVVPDWKI-UONOGXRCSA-N 0 3 276.405 2.152 40 30 CEEBHN CO[C@@H]1COC2(C1)CCN(Cc1cccc(C#N)c1)CC2 ZINC000096158776 364403103 /nfs/dbraw/zinc/40/31/03/364403103.db2.gz WUIHMGFLLWGIAT-INIZCTEOSA-N 0 3 286.375 2.328 40 30 CEEBHN N=C(N)NN=C(c1ccc(Br)cc1)C1CC1 ZINC000008622639 170343338 /nfs/dbraw/zinc/34/33/38/170343338.db2.gz DACJIJPUTKUVDP-GDNBJRDFSA-N 0 3 281.157 2.046 40 30 CEEBHN C=CCO[C@@H]1C[C@H]2CN(Cc3cccs3)CCN2C1 ZINC000096054962 185076017 /nfs/dbraw/zinc/07/60/17/185076017.db2.gz AXYZGCIXDFWSOS-UONOGXRCSA-N 0 3 278.421 2.209 40 30 CEEBHN CN(C)CCC(C#N)(CCN(C)C)c1ccccc1 ZINC000001675355 361216667 /nfs/dbraw/zinc/21/66/67/361216667.db2.gz LIESQWIGGCWDMF-UHFFFAOYSA-N 0 3 259.397 2.351 40 30 CEEBHN CN(C)CCn1c2ccccc2nc1C(F)(F)C#N ZINC000242722785 540424195 /nfs/dbraw/zinc/42/41/95/540424195.db2.gz XUWJQHHRXVZKGL-UHFFFAOYSA-N 0 3 264.279 2.213 40 30 CEEBHN CCN(CC)CCOC(=O)[C@H]1O[C@@H]1c1ccccc1 ZINC000001691395 361217660 /nfs/dbraw/zinc/21/76/60/361217660.db2.gz BQITUCOPGKNCRG-KGLIPLIRSA-N 0 3 263.337 2.012 40 30 CEEBHN C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1cccc(C)n1 ZINC000096186257 364407543 /nfs/dbraw/zinc/40/75/43/364407543.db2.gz YMWQCYNOCJRNOS-HOTGVXAUSA-N 0 3 285.391 2.141 40 30 CEEBHN C=CCO[C@H]1C[C@H]2CN(Cc3cccs3)CCN2C1 ZINC000096054963 185075658 /nfs/dbraw/zinc/07/56/58/185075658.db2.gz AXYZGCIXDFWSOS-KBPBESRZSA-N 0 3 278.421 2.209 40 30 CEEBHN C=CCO[C@H]1C[C@@H]2CN(Cc3ccsc3)CCN2C1 ZINC000096054969 185076094 /nfs/dbraw/zinc/07/60/94/185076094.db2.gz NAKFFNJBZIGNJP-CABCVRRESA-N 0 3 278.421 2.209 40 30 CEEBHN N#C[C@H]1CCC[C@H](N[C@H]2c3ccccc3C[C@H]2O)C1 ZINC000185883037 368880885 /nfs/dbraw/zinc/88/08/85/368880885.db2.gz FOWXPBCKEJPSNW-YUDUHTQSSA-N 0 3 256.349 2.317 40 30 CEEBHN COc1ccc2c(c1O)C1=CC(=O)CC[C@@]13CCN(C)[C@H]3C2 ZINC000001622457 274140834 /nfs/dbraw/zinc/14/08/34/274140834.db2.gz DVKQWZBRBGLGDK-MAUKXSAKSA-N 0 3 299.370 2.394 40 30 CEEBHN CCOC(=O)C(=O)C(C#N)c1cccc(Cl)c1 ZINC000041321611 362029603 /nfs/dbraw/zinc/02/96/03/362029603.db2.gz QUFNXWLCJNRBFC-JTQLQIEISA-N 0 3 251.669 2.079 40 30 CEEBHN C=CCN1CCO[C@@H]2CN(c3cccc(C)n3)CC[C@@H]2C1 ZINC000096082349 364400309 /nfs/dbraw/zinc/40/03/09/364400309.db2.gz BTLDBKJQBXRYRV-HZPDHXFCSA-N 0 3 287.407 2.103 40 30 CEEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc[nH]1)C2 ZINC000096214692 364413445 /nfs/dbraw/zinc/41/34/45/364413445.db2.gz YCSRFCGZTQPQNO-MRXNPFEDSA-N 0 3 273.380 2.271 40 30 CEEBHN C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2CC1CC1 ZINC000253378026 394577821 /nfs/dbraw/zinc/57/78/21/394577821.db2.gz YZNOWRGIXREDML-ZNMIVQPWSA-N 0 3 251.370 2.078 40 30 CEEBHN C=C(C)COc1ccccc1CN1CC[C@H](CO)C1 ZINC000013570144 361433211 /nfs/dbraw/zinc/43/32/11/361433211.db2.gz DHVROPYUBUXQFV-AWEZNQCLSA-N 0 3 261.365 2.456 40 30 CEEBHN COC(=O)[C@@]12CC(=O)C=C1c1ccc(OC)cc1CC2 ZINC000006411817 170199588 /nfs/dbraw/zinc/19/95/88/170199588.db2.gz VMPSZQWRHSUGEL-INIZCTEOSA-N 0 3 272.300 2.157 40 30 CEEBHN Cc1cccc(C=CC(=O)C(CN(C)C)CN(C)C)c1 ZINC000001582572 361210282 /nfs/dbraw/zinc/21/02/82/361210282.db2.gz XLJZTMBTUBNXEF-MDZDMXLPSA-N 0 3 274.408 2.317 40 30 CEEBHN C=CCNCc1cc(-c2ccc(F)cc2)cn2nnnc12 ZINC000019016081 361519316 /nfs/dbraw/zinc/51/93/16/361519316.db2.gz IVEGIFNUKPZNEM-UHFFFAOYSA-N 0 3 283.310 2.206 40 30 CEEBHN CCOC(=O)C(C#N)CNc1cccc(OCC)c1 ZINC000228907079 414845815 /nfs/dbraw/zinc/84/58/15/414845815.db2.gz ZCFZOIVIKZBRPY-LLVKDONJSA-N 0 3 262.309 2.200 40 30 CEEBHN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccs1 ZINC000096055609 185075828 /nfs/dbraw/zinc/07/58/28/185075828.db2.gz ZAHPTFBJLCTNAO-QWHCGFSZSA-N 0 3 262.378 2.109 40 30 CEEBHN C=CCO[C@@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CCN2C1 ZINC000096082312 185093049 /nfs/dbraw/zinc/09/30/49/185093049.db2.gz OLSPEKQPLJRUEA-IAGOWNOFSA-N 0 3 290.382 2.287 40 30 CEEBHN CN1CCC(=NNC(=S)Nc2ccccc2)CC1 ZINC000056681532 362562444 /nfs/dbraw/zinc/56/24/44/362562444.db2.gz MXKQNZVYWKZEBM-UHFFFAOYSA-N 0 3 262.382 2.055 40 30 CEEBHN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccc(OC)cc1 ZINC000096183875 364407361 /nfs/dbraw/zinc/40/73/61/364407361.db2.gz UOVCYTGIZUNDET-JKSUJKDBSA-N 0 3 286.375 2.056 40 30 CEEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc[nH]1)C2 ZINC000096214694 364413457 /nfs/dbraw/zinc/41/34/57/364413457.db2.gz YCSRFCGZTQPQNO-INIZCTEOSA-N 0 3 273.380 2.271 40 30 CEEBHN CN(C)C(C)(C)C#CC[C@H](O)COc1ccccc1 ZINC000005379413 170091616 /nfs/dbraw/zinc/09/16/16/170091616.db2.gz IHZDHBBPCKRPOD-AWEZNQCLSA-N 0 3 261.365 2.160 40 30 CEEBHN C/N=C1\SCCN1CCOC(=O)NC1CCCCC1 ZINC000005372423 518573484 /nfs/dbraw/zinc/57/34/84/518573484.db2.gz SHNCQBJWGPYVOF-OWBHPGMISA-N 0 3 285.413 2.080 40 30 CEEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C ZINC000008635460 560107026 /nfs/dbraw/zinc/10/70/26/560107026.db2.gz NNKRBQBOCNRMGN-MELADBBJSA-N 0 3 264.413 2.435 40 30 biogenic,in-vitro CEEBHN N#C[C@H]1CNC[C@@H]1c1ccc(Br)cc1 ZINC000260428515 344652553 /nfs/dbraw/zinc/65/25/53/344652553.db2.gz YLMNQDCQDBVXNW-GXSJLCMTSA-N 0 3 251.127 2.276 40 30 CEEBHN Cc1ccc(C=CC(=O)C(CN(C)C)CN(C)C)cc1 ZINC000017131245 361505808 /nfs/dbraw/zinc/50/58/08/361505808.db2.gz LZUVERCBODYSPA-KHPPLWFESA-N 0 3 274.408 2.317 40 30 CEEBHN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccs1 ZINC000096056512 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30 CEEBHN CC(C)[C@H](N)C(=O)N(Cc1ccccc1C#N)C(C)C ZINC000079420406 363598355 /nfs/dbraw/zinc/59/83/55/363598355.db2.gz TVYNQIKMNXUHHD-HNNXBMFYSA-N 0 3 273.380 2.279 40 30 CEEBHN CCOC(=O)C(C=O)c1ccc(Br)cc1 ZINC000082318386 363763927 /nfs/dbraw/zinc/76/39/27/363763927.db2.gz WQSBIFOIZAHURK-SNVBAGLBSA-N 0 3 271.110 2.295 40 30 CEEBHN CNC(=O)[C@@H]1CCC[C@@]12CCN(Cc1ccc(C#N)cc1)C2 ZINC000108532103 186221735 /nfs/dbraw/zinc/22/17/35/186221735.db2.gz ZJEHUXZSHPGIBN-WMZOPIPTSA-N 0 3 297.402 2.296 40 30 CEEBHN CCC1S/C(=N\c2ccc(OC)cc2)NC1=O ZINC000006870749 260023979 /nfs/dbraw/zinc/02/39/79/260023979.db2.gz BOOFQDRTYQCRJK-SNVBAGLBSA-N 0 3 250.323 2.324 40 30 CEEBHN CC(=Cc1ccccc1)C(=O)C(CN(C)C)CN(C)C ZINC000031771952 394487093 /nfs/dbraw/zinc/48/70/93/394487093.db2.gz GOLDIDAFXKZTNL-SDNWHVSQSA-N 0 3 274.408 2.398 40 30 CEEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1 ZINC000008300576 565095895 /nfs/dbraw/zinc/09/58/95/565095895.db2.gz MOTXLXROTWHNGX-CWRNSKLLSA-N 0 3 274.408 2.027 40 30 biogenic,in-vitro CEEBHN C=CCO[C@@H]1C[C@@H]2CN(Cc3cccs3)CCN2C1 ZINC000096054960 185076697 /nfs/dbraw/zinc/07/66/97/185076697.db2.gz AXYZGCIXDFWSOS-ZIAGYGMSSA-N 0 3 278.421 2.209 40 30 CEEBHN CN(C)CC(CN(C)C)C(=O)C=Cc1ccccc1 ZINC000017131243 361505518 /nfs/dbraw/zinc/50/55/18/361505518.db2.gz LDBAJGGBMPCEDJ-KHPPLWFESA-N 0 3 260.381 2.008 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(OC)cc1 ZINC000096184370 364407265 /nfs/dbraw/zinc/40/72/65/364407265.db2.gz CNIARUGTOSULGG-JKSUJKDBSA-N 0 3 286.375 2.170 40 30 CEEBHN Cc1ncnc2c1CCN(Cc1cccc(C#N)c1)CC2 ZINC000096254956 364418785 /nfs/dbraw/zinc/41/87/85/364418785.db2.gz YRYFUJIIRDAMFE-UHFFFAOYSA-N 0 3 278.359 2.258 40 30 CEEBHN C=CCN1CC[C@@H]2[C@H]1CCN2Cc1c(C)noc1C ZINC000306142677 376541364 /nfs/dbraw/zinc/54/13/64/376541364.db2.gz XGGLAMOMZZVEOZ-HUUCEWRRSA-N 0 3 261.369 2.126 40 30 CEEBHN C=CCNCc1cc(-c2ccccc2)cn2nnnc12 ZINC000019016082 361519898 /nfs/dbraw/zinc/51/98/98/361519898.db2.gz BHYURTGVMFSQCG-UHFFFAOYSA-N 0 3 265.320 2.067 40 30 CEEBHN C=CCN1CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000306127567 376540809 /nfs/dbraw/zinc/54/08/09/376540809.db2.gz GCGFNGYMXMZFSO-HZPDHXFCSA-N 0 3 281.359 2.033 40 30 CEEBHN N#C[C@H]1CNC[C@H]1c1ccc(Br)cc1 ZINC000260428530 344652758 /nfs/dbraw/zinc/65/27/58/344652758.db2.gz YLMNQDCQDBVXNW-ONGXEEELSA-N 0 3 251.127 2.276 40 30 CEEBHN CN1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 ZINC000174440669 368023158 /nfs/dbraw/zinc/02/31/58/368023158.db2.gz CBYDSBKXULQQHW-UHFFFAOYSA-N 0 3 257.337 2.033 40 30 CEEBHN CCC1S/C(=N\c2ccc(OC)cc2)NC1=O ZINC000006870810 260023937 /nfs/dbraw/zinc/02/39/37/260023937.db2.gz BOOFQDRTYQCRJK-JTQLQIEISA-N 0 3 250.323 2.324 40 30 CEEBHN C=CCN1CC[C@H]2[C@H]1CCN2Cc1c(C)noc1C ZINC000096184325 344239344 /nfs/dbraw/zinc/23/93/44/344239344.db2.gz XGGLAMOMZZVEOZ-CABCVRRESA-N 0 3 261.369 2.126 40 30 CEEBHN C=CCN1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000096184367 364406354 /nfs/dbraw/zinc/40/63/54/364406354.db2.gz GCGFNGYMXMZFSO-HOTGVXAUSA-N 0 3 281.359 2.033 40 30 CEEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1cccn1C)C2 ZINC000096214867 394678251 /nfs/dbraw/zinc/67/82/51/394678251.db2.gz HXEBXTLPLDTOFK-QGZVFWFLSA-N 0 3 287.407 2.282 40 30 CEEBHN Cc1ccc(C=CC(=O)C(CN(C)C)CN(C)C)cc1 ZINC000001581522 361210292 /nfs/dbraw/zinc/21/02/92/361210292.db2.gz LZUVERCBODYSPA-ZHACJKMWSA-N 0 3 274.408 2.317 40 30 CEEBHN Cc1cccc(C=CC(=O)C(CN(C)C)CN(C)C)c1 ZINC000017139653 361505740 /nfs/dbraw/zinc/50/57/40/361505740.db2.gz XLJZTMBTUBNXEF-KTKRTIGZSA-N 0 3 274.408 2.317 40 30 CEEBHN C#CCC(C)(C)OC[C@@H](O)CN1CCc2ccccc2C1 ZINC000028295177 361670503 /nfs/dbraw/zinc/67/05/03/361670503.db2.gz VPTTUFXGZFVCHC-KRWDZBQOSA-N 0 3 287.403 2.224 40 30 CEEBHN CCN(CC)CCOC(=O)[C@@H]1O[C@@H]1c1ccccc1 ZINC000001691394 284636025 /nfs/dbraw/zinc/63/60/25/284636025.db2.gz BQITUCOPGKNCRG-ZIAGYGMSSA-N 0 3 263.337 2.012 40 30 CEEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(CC)CC ZINC000012602203 394463935 /nfs/dbraw/zinc/46/39/35/394463935.db2.gz GJKSFNBSWVRQIG-SOUVJXGZSA-N 0 3 264.413 2.435 40 30 biogenic,in-vitro CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1csc(C)n1 ZINC000107709495 186188139 /nfs/dbraw/zinc/18/81/39/186188139.db2.gz UXQHISHGUXQOLY-UONOGXRCSA-N 0 3 263.410 2.286 40 30 CEEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccncc1)C2 ZINC000096214860 364412887 /nfs/dbraw/zinc/41/28/87/364412887.db2.gz UPZXNPZGCOCCFD-QGZVFWFLSA-N 0 3 285.391 2.338 40 30 CEEBHN CC(C)[C@H](N)C(=O)N(Cc1ccc(C#N)cc1)C(C)C ZINC000079420623 177488024 /nfs/dbraw/zinc/48/80/24/177488024.db2.gz SMGYOWSBACFHRQ-HNNXBMFYSA-N 0 3 273.380 2.279 40 30 CEEBHN C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2CC1CC1 ZINC000096055252 185075909 /nfs/dbraw/zinc/07/59/09/185075909.db2.gz YZNOWRGIXREDML-SOUVJXGZSA-N 0 3 251.370 2.078 40 30 CEEBHN N=C(N)NN=Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000041224002 343438678 /nfs/dbraw/zinc/43/86/78/343438678.db2.gz FVNKXSDXWNVWLG-DJKKODMXSA-N 0 3 286.310 2.222 40 30 CEEBHN CC(C)[C@H](N)C(=O)N(Cc1cccc(C#N)c1)C1CC1 ZINC000079421066 363599100 /nfs/dbraw/zinc/59/91/00/363599100.db2.gz IEQFJQFJYOWOII-HNNXBMFYSA-N 0 3 271.364 2.033 40 30 CEEBHN O=S(=O)(O[C@H]1CCCN2CCCC[C@H]12)c1ccccc1 ZINC000005774800 361335143 /nfs/dbraw/zinc/33/51/43/361335143.db2.gz CLNVSYGPHYJLMZ-CABCVRRESA-N 0 3 295.404 2.409 40 30 CEEBHN C=CCNCc1cc2c(C)nn(-c3ccccc3)c2[nH]c1=O ZINC000012186409 361375531 /nfs/dbraw/zinc/37/55/31/361375531.db2.gz MKRZJGSIRXMJHA-UHFFFAOYSA-N 0 3 294.358 2.298 40 30 CEEBHN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccsc1 ZINC000096055614 185076807 /nfs/dbraw/zinc/07/68/07/185076807.db2.gz KUPJPFGMVHKXIU-QWHCGFSZSA-N 0 3 262.378 2.109 40 30 CEEBHN N[C@@H](CS)c1nc2ccc(Br)cc2[nH]1 ZINC000085397132 179050078 /nfs/dbraw/zinc/05/00/78/179050078.db2.gz OZVHVCLGSKOWPE-LURJTMIESA-N 0 3 272.171 2.255 40 30 CEEBHN CC(C)(C)OC(=O)NC[C@@H](N)c1ccc(C#N)cc1 ZINC000019796198 361554964 /nfs/dbraw/zinc/55/49/64/361554964.db2.gz ZJNKSPDTTKZYJZ-GFCCVEGCSA-N 0 3 261.325 2.083 40 30 CEEBHN COC(=O)CCC(=O)C(C#N)c1nc2ccccc2s1 ZINC000006379221 170196147 /nfs/dbraw/zinc/19/61/47/170196147.db2.gz BGZWTAZDKYHWGV-SECBINFHSA-N 0 3 288.328 2.426 40 30 CEEBHN C=CCN1CCC2(CCN(Cc3ccco3)CC2)C1=O ZINC000096046810 185071283 /nfs/dbraw/zinc/07/12/83/185071283.db2.gz LDGVKRBLMMRNET-UHFFFAOYSA-N 0 3 274.364 2.280 40 30 CEEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C ZINC000107198970 186162044 /nfs/dbraw/zinc/16/20/44/186162044.db2.gz XGGLAMOMZZVEOZ-LSDHHAIUSA-N 0 3 261.369 2.126 40 30 CEEBHN Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CCN1CCCC1 ZINC000218783549 394456792 /nfs/dbraw/zinc/45/67/92/394456792.db2.gz OFVANCJPJVDRTH-CQSZACIVSA-N 0 3 283.375 2.435 40 30 CEEBHN Cc1nnc([C@H]2CCN(Cc3cccc(C#N)c3)C2)o1 ZINC000049169175 362343347 /nfs/dbraw/zinc/34/33/47/362343347.db2.gz XSSHIHYDVRSJFF-AWEZNQCLSA-N 0 3 268.320 2.239 40 30 biogenic,in-vitro CEEBHN N[C@H](CS)c1nc2ccc(Br)cc2[nH]1 ZINC000085397130 179049840 /nfs/dbraw/zinc/04/98/40/179049840.db2.gz OZVHVCLGSKOWPE-ZCFIWIBFSA-N 0 3 272.171 2.255 40 30 CEEBHN O=S(=O)(O[C@@H]1CCCN2CCCC[C@H]12)c1ccccc1 ZINC000005774792 361335430 /nfs/dbraw/zinc/33/54/30/361335430.db2.gz CLNVSYGPHYJLMZ-HUUCEWRRSA-N 0 3 295.404 2.409 40 30 CEEBHN N#C[C@H]1CNC[C@@H]1c1cc(Br)cs1 ZINC000409424029 623495708 /nfs/dbraw/zinc/49/57/08/623495708.db2.gz WQTBLMOGXBWQPN-XPUUQOCRSA-N 0 3 257.156 2.337 40 30 CEEBHN C=CCO[C@@H]1CCN([C@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200158 364409288 /nfs/dbraw/zinc/40/92/88/364409288.db2.gz KZYYQSJIOGPBRI-YESZJQIVSA-N 0 3 288.391 2.059 40 30 CEEBHN CN1CCC[C@@]12CCCN(C(=O)c1cccc(C#N)c1)C2 ZINC000096071394 185087407 /nfs/dbraw/zinc/08/74/07/185087407.db2.gz QFRUUAHRQPAIDD-KRWDZBQOSA-N 0 3 283.375 2.259 40 30 CEEBHN N#C[C@@H]1CCC[C@@H](N[C@H]2c3ccccc3C[C@H]2O)C1 ZINC000185883060 327849315 /nfs/dbraw/zinc/84/93/15/327849315.db2.gz FOWXPBCKEJPSNW-CUBALJKWSA-N 0 3 256.349 2.317 40 30 CEEBHN C=CCN1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1 ZINC000257213137 190013202 /nfs/dbraw/zinc/01/32/02/190013202.db2.gz CGHVAIHIFURKGI-ZFWWWQNUSA-N 0 3 265.328 2.216 40 30 CEEBHN C=C(C)COc1cccc(C(=O)NC2CCN(C)CC2)c1 ZINC000219795224 329172695 /nfs/dbraw/zinc/17/26/95/329172695.db2.gz WPRBMMHDENCPLG-UHFFFAOYSA-N 0 3 288.391 2.466 40 30 CEEBHN C=CCN1CCC2(CCN(Cc3ccoc3)CC2)C1=O ZINC000096046812 185071879 /nfs/dbraw/zinc/07/18/79/185071879.db2.gz RHUZCALAZGMOIE-UHFFFAOYSA-N 0 3 274.364 2.280 40 30 CEEBHN CCOC(OCC)C(=O)C(C#N)c1ccc(C#N)cc1 ZINC000002034986 361226677 /nfs/dbraw/zinc/22/66/77/361226677.db2.gz PAXNKPDZFRJASY-ZDUSSCGKSA-N 0 3 272.304 2.134 40 30 CEEBHN C=CCN1CCC2(CCN(Cc3cccnc3)CC2)C1=O ZINC000096046820 185072288 /nfs/dbraw/zinc/07/22/88/185072288.db2.gz HWBACPYDWJOFHD-UHFFFAOYSA-N 0 3 285.391 2.082 40 30 CEEBHN CC(C)[C@H](N)C(=O)N(Cc1cccc(C#N)c1)C(C)C ZINC000079421046 363598745 /nfs/dbraw/zinc/59/87/45/363598745.db2.gz CSDFHGPNQOPMIS-HNNXBMFYSA-N 0 3 273.380 2.279 40 30 CEEBHN CCOC(OCC)C(=O)C(C#N)c1ccc(C#N)cc1 ZINC000001749435 361220953 /nfs/dbraw/zinc/22/09/53/361220953.db2.gz PAXNKPDZFRJASY-CYBMUJFWSA-N 0 3 272.304 2.134 40 30 CEEBHN