smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(CCCc2ncc3c(n2)CNCC3)cc1 ZINC000071331670 176125301 /nfs/dbraw/zinc/12/53/01/176125301.db2.gz VZNGMUCKRQCWJI-UHFFFAOYSA-N 0 1 253.349 2.298 1 0 CEAFMN CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CNC4=O ZINC000040938120 581094251 /nfs/dbraw/zinc/09/42/51/581094251.db2.gz FTCVLHZRRJVLPD-HZPDHXFCSA-N 0 1 286.375 2.028 1 0 CEAFMN O=C1N=C(N2CCOCC2)CN1c1cccc(Cl)c1 ZINC000000022140 169507149 /nfs/dbraw/zinc/50/71/49/169507149.db2.gz HPIOXPJXUAVNLW-UHFFFAOYSA-N 0 1 279.727 2.011 1 0 CEAFMN CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)CN1CCCC1 ZINC000005000558 170052572 /nfs/dbraw/zinc/05/25/72/170052572.db2.gz ZDNKVMDVRGYNRM-DVOMOZLQSA-N 0 1 264.413 2.413 1 0 CEAFMN C[N@H+]1CC(C(=O)[O-])=C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000002037224 343351625 /nfs/dbraw/zinc/35/16/25/343351625.db2.gz RJNCJTROKRDRBW-TZMCWYRMSA-N 0 1 268.316 2.133 2 0 in-vitro CEAFMN S=c1nc2c(n[nH]1)N1[C@@H]3CCCC[C@H]3[C@@H]3CCCC2[C@@H]31 ZINC000195494538 189676646 /nfs/dbraw/zinc/67/66/46/189676646.db2.gz TVWKFGRMFRJQKS-FIQUKUQUSA-N 0 1 288.420 2.088 1 0 CEAFMN CC(=O)C(C)C(=O)N1C(=O)OC[C@@]12[C@@H]1CC[C@@H](C1)C2(C)C ZINC000006006241 170167709 /nfs/dbraw/zinc/16/77/09/170167709.db2.gz UHRNOROBBJATRU-WKCLZBRGSA-N 0 1 293.363 2.385 1 0 CEAFMN Nc1n[nH]c2c1NN(c1ccc(Cl)cc1Cl)N2 ZINC000006493877 170206605 /nfs/dbraw/zinc/20/66/05/170206605.db2.gz LAPOBIMQKNWHKA-UHFFFAOYSA-N 0 1 271.111 2.473 3 0 CEAFMN O=C1N=NC(CSc2n[nH]c(=S)s2)CS1 ZINC000006691784 170226183 /nfs/dbraw/zinc/22/61/83/170226183.db2.gz WCDRXGICLMMUMK-UHFFFAOYSA-N 0 1 278.409 2.105 3 0 CEAFMN CN[C@@]1(c2ccccc2Cl)CCCN(C)C1=O ZINC000071318213 176122200 /nfs/dbraw/zinc/12/22/00/176122200.db2.gz PHTVCPQXHIZASR-CYBMUJFWSA-N 0 1 252.745 2.007 1 0 CEAFMN CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccccc2)cn1 ZINC000049109364 524018506 /nfs/dbraw/zinc/01/85/06/524018506.db2.gz OODPDBZXZQDRMJ-GJZGRUSLSA-N 0 1 266.348 2.036 1 0 CEAFMN CC(C)(c1nc2c(cccc2C(N)=O)[nH]1)N1CCCCC1 ZINC000040936594 581095008 /nfs/dbraw/zinc/09/50/08/581095008.db2.gz DGRRONUEGQIKCT-UHFFFAOYSA-N 0 1 286.379 2.383 1 0 CEAFMN O=C1C=C(C(F)(F)F)[C@H]2C=CC(NC3CCC3)=C[C@@H]2N1 ZINC000102202162 185771775 /nfs/dbraw/zinc/77/17/75/185771775.db2.gz YPJAPHLMGLPEGR-PWSUYJOCSA-N 0 1 284.281 2.186 1 0 CEAFMN CCN(CC)CC(=O)Nc1cc(OC)ccc1C ZINC000152239596 188004124 /nfs/dbraw/zinc/00/41/24/188004124.db2.gz PJFVXHMFFVPRJG-UHFFFAOYSA-N 0 1 250.342 2.284 1 0 CEAFMN CCCOCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142534 174134437 /nfs/dbraw/zinc/13/44/37/174134437.db2.gz UDRSGWPVIQGVPP-UHFFFAOYSA-N 0 1 288.395 2.172 1 0 CEAFMN CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O ZINC000040413903 174254856 /nfs/dbraw/zinc/25/48/56/174254856.db2.gz PEJRVVYNELAPOR-HZPDHXFCSA-N 0 1 287.359 2.455 1 0 CEAFMN N[C@@H]1C(=O)N(c2ccccc2)[C@@H]1/C=C/c1ccccc1 ZINC000072175061 176334094 /nfs/dbraw/zinc/33/40/94/176334094.db2.gz ZZZFIWAJGSSWAB-OEPMCUGXSA-N 0 1 264.328 2.443 1 0 CEAFMN Nc1nc2cc3c(cc2s1)CCN(C1CC1)CC3 ZINC000095581919 185011047 /nfs/dbraw/zinc/01/10/47/185011047.db2.gz OTVFQSZCLHMKKL-UHFFFAOYSA-N 0 1 259.378 2.442 1 0 CEAFMN CCOc1ccc(-c2n[nH]c3ncnc(N)c32)cc1OC ZINC000008581975 170341973 /nfs/dbraw/zinc/34/19/73/170341973.db2.gz UVDQTDYLJGKKKD-UHFFFAOYSA-N 0 1 285.307 2.009 1 0 CEAFMN CCCN1CCN(c2nc3cnccc3s2)CC1 ZINC000045289523 175353941 /nfs/dbraw/zinc/35/39/41/175353941.db2.gz LXUYYRCOPIHUEM-UHFFFAOYSA-N 0 1 262.382 2.223 1 0 CEAFMN COC1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1 ZINC000000026328 581099480 /nfs/dbraw/zinc/09/94/80/581099480.db2.gz GULVCWKZIMPDNV-UHFFFAOYSA-N 0 1 273.336 2.334 1 0 CEAFMN Cc1nc(COC[C@H]2CCC[C@@]23CN(C)CCO3)cs1 ZINC000096063544 185084948 /nfs/dbraw/zinc/08/49/48/185084948.db2.gz DWYMUJSKBPNCGW-UKRRQHHQSA-N 0 1 296.436 2.469 1 0 CEAFMN CNC(=C[N+](=O)[O-])Nc1cccc(-c2[nH]cnc2C)c1 ZINC000100788778 185725084 /nfs/dbraw/zinc/72/50/84/185725084.db2.gz AHTVWBASZDVUGP-KPKJPENVSA-N 0 1 273.296 2.092 1 0 CEAFMN CN1CCN(Cc2csc3c2CCCC3)CC1 ZINC000020514305 171231657 /nfs/dbraw/zinc/23/16/57/171231657.db2.gz VUBWZYPKJLZPGM-UHFFFAOYSA-N 0 1 250.411 2.374 1 0 CEAFMN Oc1ccc(Nc2nc3[nH]cnc3c(Cl)n2)cc1 ZINC000005542647 170111059 /nfs/dbraw/zinc/11/10/59/170111059.db2.gz YKZJRZHFOPGGBJ-UHFFFAOYSA-N 0 1 261.672 2.456 1 0 CEAFMN CC1=CC(=O)N[P@](=O)(Oc2ccc(Cl)cc2)N1 ZINC000006591424 170217424 /nfs/dbraw/zinc/21/74/24/170217424.db2.gz MQDHGUHGLZWJBB-QGZVFWFLSA-N 0 1 272.628 2.450 1 0 CEAFMN CCCc1nc(C)c2ccnc(Nc3cc[nH]n3)n12 ZINC000029404083 171597373 /nfs/dbraw/zinc/59/73/73/171597373.db2.gz LMXTWUFOMLOBDA-UHFFFAOYSA-N 0 1 256.313 2.457 1 0 CEAFMN c1[nH]nc2c1-c1nc(Nc3ncccn3)sc1CC2 ZINC000072114741 176318593 /nfs/dbraw/zinc/31/85/93/176318593.db2.gz DYTOOFWBTYQIBR-UHFFFAOYSA-N 0 1 270.321 2.165 1 0 CEAFMN COc1ccccc1COc1cccc2nc(N)nc(N)c21 ZINC000028971289 171582525 /nfs/dbraw/zinc/58/25/25/171582525.db2.gz SVEQCXRVXAYAOK-UHFFFAOYSA-N 0 1 296.330 2.382 1 0 CEAFMN CC(C)N(Cc1cnc[nH]1)c1cccc(S(C)(=O)=O)c1 ZINC000095560290 185009661 /nfs/dbraw/zinc/00/96/61/185009661.db2.gz IKJOTFHMLKRHPF-UHFFFAOYSA-N 0 1 293.392 2.228 1 0 CEAFMN COCCC[C@@H]1c2cc(O)c(OC)cc2CCN1C ZINC000045350485 175361572 /nfs/dbraw/zinc/36/15/72/175361572.db2.gz BUCUOGKPLMRUIA-CYBMUJFWSA-N 0 1 265.353 2.356 1 0 CEAFMN Cc1cc(C)c2c(n1)N[C@H](c1cccs1)NC2=O ZINC000040424895 174258799 /nfs/dbraw/zinc/25/87/99/174258799.db2.gz KYAFCFALRONWBB-NSHDSACASA-N 0 1 259.334 2.099 1 0 CEAFMN COc1ccc(CN(c2ccccn2)[C@H](C)N)cc1 ZINC000205414311 395473041 /nfs/dbraw/zinc/47/30/41/395473041.db2.gz QNYPBZYGWFUJRK-GFCCVEGCSA-N 0 1 257.337 2.402 2 0 CEAFMN CO[C@@]1(CN2CCCCC2)COc2ccccc2O1 ZINC000029476379 171600053 /nfs/dbraw/zinc/60/00/53/171600053.db2.gz ZIAUHHNPLPFGKQ-OAHLLOKOSA-N 0 1 263.337 2.286 1 0 CEAFMN [O-]c1cc2c(cc1Cl)CC[NH+]=C(NC1CC1)N2 ZINC000045261499 175337319 /nfs/dbraw/zinc/33/73/19/175337319.db2.gz VHPBTYVRFOMVKX-UHFFFAOYSA-N 0 1 251.717 2.122 1 0 CEAFMN Cc1nc(N)nc(N)c1Oc1cccc(Cl)c1 ZINC000045334508 175360969 /nfs/dbraw/zinc/36/09/69/175360969.db2.gz TVZMVSXLAQMECY-UHFFFAOYSA-N 0 1 250.689 2.395 1 0 CEAFMN CN[C@]1(c2ccccc2Cl)CCCN(C)C1=O ZINC000071318212 176121972 /nfs/dbraw/zinc/12/19/72/176121972.db2.gz PHTVCPQXHIZASR-ZDUSSCGKSA-N 0 1 252.745 2.007 1 0 CEAFMN c1cncc(O[C@@H]2CC[C@@H]3[C@H]2OCCN3C2CCC2)c1 ZINC000299843068 333187820 /nfs/dbraw/zinc/18/78/20/333187820.db2.gz LTAYJRNCKHPMIG-BZUAXINKSA-N 0 1 274.364 2.245 1 0 CEAFMN O=C1CC[C@H]2[C@@H](CCN2Cc2ccccn2)N1CC1CC1 ZINC000299842536 333187968 /nfs/dbraw/zinc/18/79/68/333187968.db2.gz RJAJISDRUPJLMO-JKSUJKDBSA-N 0 1 285.391 2.057 1 0 CEAFMN Nc1nccc(-n2cc(-c3ccncc3)c3cnccc32)n1 ZINC000095601791 185015242 /nfs/dbraw/zinc/01/52/42/185015242.db2.gz JMBGZDQTEDTGBR-UHFFFAOYSA-N 0 1 288.314 2.460 1 0 CEAFMN O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1 ZINC000034600405 171845323 /nfs/dbraw/zinc/84/53/23/171845323.db2.gz NJNIZJCRCANYGV-ZDUSSCGKSA-N 0 1 287.388 2.120 1 0 CEAFMN Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12 ZINC000071340570 176130431 /nfs/dbraw/zinc/13/04/31/176130431.db2.gz RUIZQALVVUTTNR-UHFFFAOYSA-N 0 1 263.207 2.006 1 0 CEAFMN COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@]31CC[N@H+](C)C2 ZINC000071404392 176155365 /nfs/dbraw/zinc/15/53/65/176155365.db2.gz GJRMHIXYLGOZSE-RVSPLBMKSA-N 0 1 289.375 2.074 1 0 CEAFMN CCCCc1nc(C2=NO[C@@H](C(=O)OCC)C2)c(Cl)[nH]1 ZINC000027192181 581095040 /nfs/dbraw/zinc/09/50/40/581095040.db2.gz MGIYVNMBHKUFIP-SECBINFHSA-N 0 1 299.758 2.462 1 0 CEAFMN CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)CN1CCCC1 ZINC000005000559 170052726 /nfs/dbraw/zinc/05/27/26/170052726.db2.gz ZDNKVMDVRGYNRM-WOSRLPQWSA-N 0 1 264.413 2.413 1 0 CEAFMN COc1ccccc1-c1nc2cccc(C(N)=O)c2[nH]1 ZINC000013834546 170603048 /nfs/dbraw/zinc/60/30/48/170603048.db2.gz OAUAMWRHVIYHEU-UHFFFAOYSA-N 0 1 267.288 2.337 1 0 CEAFMN CN(c1ccncc1)c1ccc(C2=NNC(=O)CC2)cc1 ZINC000040504132 174300642 /nfs/dbraw/zinc/30/06/42/174300642.db2.gz XSSSZXXKWGDVJM-UHFFFAOYSA-N 0 1 280.331 2.464 1 0 CEAFMN CCc1nc(N)nc(N)c1-c1ccc(F)c(F)c1 ZINC000045168554 175319898 /nfs/dbraw/zinc/31/98/98/175319898.db2.gz IXNAWEINAFMZFK-UHFFFAOYSA-N 0 1 250.252 2.149 1 0 CEAFMN Cc1ccc(O[P@]2(=O)NC(=O)C=C(C)N2)cc1 ZINC000005504031 170105350 /nfs/dbraw/zinc/10/53/50/170105350.db2.gz ASVIYTBDPRIPFT-KRWDZBQOSA-N 0 1 252.210 2.105 1 0 CEAFMN CC1(C)c2cc3nc(-c4ccnnc4)[nH]c3cc2NC1=O ZINC000029308505 171592698 /nfs/dbraw/zinc/59/26/98/171592698.db2.gz XUPHOXJCHXPTQM-UHFFFAOYSA-N 0 1 279.303 2.250 1 0 CEAFMN COCCC[C@H]1c2cc(O)c(OC)cc2CCN1C ZINC000045350483 175361629 /nfs/dbraw/zinc/36/16/29/175361629.db2.gz BUCUOGKPLMRUIA-ZDUSSCGKSA-N 0 1 265.353 2.356 1 0 CEAFMN CCOc1ccc(O[P@]2(=O)NC(=O)C=C(C)N2)cc1 ZINC000006595793 170217935 /nfs/dbraw/zinc/21/79/35/170217935.db2.gz FOPJVMGLVYKEKU-IBGZPJMESA-N 0 1 282.236 2.195 1 0 CEAFMN CCN1C[C@@H]2CCC[N@H+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318272 /nfs/dbraw/zinc/31/82/72/176318272.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 0 1 294.439 2.436 1 0 CEAFMN CC[N@@H+]1C[C@@H]2CCCN3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318279 /nfs/dbraw/zinc/31/82/79/176318279.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 0 1 294.439 2.436 1 0 CEAFMN CC[N@H+]1C[C@@H]2CCCN3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318281 /nfs/dbraw/zinc/31/82/81/176318281.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 0 1 294.439 2.436 1 0 CEAFMN CCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21 ZINC000040421094 174258164 /nfs/dbraw/zinc/25/81/64/174258164.db2.gz GVOGXTVYHLDSDH-HZPDHXFCSA-N 0 1 288.391 2.144 1 0 CEAFMN C[C@@H](NCc1ccc(OCc2ccsc2)cc1)C(N)=O ZINC000096903333 185128550 /nfs/dbraw/zinc/12/85/50/185128550.db2.gz GQVAIEVSBSVLLQ-LLVKDONJSA-N 0 1 290.388 2.291 1 0 CEAFMN Cc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)C4(C)C)n[nH]1 ZINC000038264989 174138414 /nfs/dbraw/zinc/13/84/14/174138414.db2.gz DRKOUHSEDVEHEG-UHFFFAOYSA-N 0 1 281.319 2.491 1 0 CEAFMN CCCn1cc(C(=O)c2ccc(OC)cc2O)ccc1=O ZINC000045259395 175337206 /nfs/dbraw/zinc/33/72/06/175337206.db2.gz LMDBGUYNZQEJOK-UHFFFAOYSA-N 0 1 287.315 2.204 1 0 CEAFMN CCCCc1nc(C2=NO[C@H](CC(=O)OC)C2)c(Cl)[nH]1 ZINC000027197189 581095090 /nfs/dbraw/zinc/09/50/90/581095090.db2.gz LSLVBSHHOXOTRM-QMMMGPOBSA-N 0 1 299.758 2.462 1 0 CEAFMN COc1ccc2[nH]ccc2c1C(=O)N[C@H]1CN2CCC1CC2 ZINC000027524221 171519051 /nfs/dbraw/zinc/51/90/51/171519051.db2.gz HMOMXYPGOQVVIY-AWEZNQCLSA-N 0 1 299.374 2.001 1 0 CEAFMN O=c1c(-c2ccc(O)cc2)c[nH]c2cc(O)cc(O)c21 ZINC000040395537 174252712 /nfs/dbraw/zinc/25/27/12/174252712.db2.gz MBUQHNNDPSSNJA-UHFFFAOYSA-N 0 1 269.256 2.312 1 0 CEAFMN CCCCc1nc(C2=NO[C@H](C(=O)OC)C2)c(Cl)[nH]1 ZINC000027198960 581095053 /nfs/dbraw/zinc/09/50/53/581095053.db2.gz OOKZTNFFTLHCRZ-QMMMGPOBSA-N 0 1 285.731 2.072 1 0 CEAFMN Cc1ccc(-c2nc(N)[nH]c(=O)c2Br)cc1 ZINC000029489321 171601097 /nfs/dbraw/zinc/60/10/97/171601097.db2.gz SPAYAPKIOIPZPC-UHFFFAOYSA-N 0 1 280.125 2.090 1 0 CEAFMN C[C@](N)(CO)C(=O)Nc1ccc(-c2ccccc2)cc1 ZINC000035994585 172428082 /nfs/dbraw/zinc/42/80/82/172428082.db2.gz FBYVWZSQRLJDIC-INIZCTEOSA-N 0 1 270.332 2.002 1 0 CEAFMN C[C@](N)(CO)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040402945 174253863 /nfs/dbraw/zinc/25/38/63/174253863.db2.gz SXDHMBGHFLDSDV-INIZCTEOSA-N 0 1 286.331 2.127 1 0 CEAFMN Nc1n[nH]c2nc(N3CCCC3)nc(-c3ccccc3)c12 ZINC000005067968 170063354 /nfs/dbraw/zinc/06/33/54/170063354.db2.gz KXBOCBVVELRQNO-UHFFFAOYSA-N 0 1 280.335 2.202 3 0 CEAFMN Nc1sc(-c2ccccc2)cc1C(=O)N1CCNCC1 ZINC000095603461 185015540 /nfs/dbraw/zinc/01/55/40/185015540.db2.gz RRONWBJQOCELMN-UHFFFAOYSA-N 0 1 287.388 2.043 3 0 CEAFMN O=C1c2cc(O)ccc2-c2c1c1ccccc1[nH]c2=O ZINC000071333256 176126213 /nfs/dbraw/zinc/12/62/13/176126213.db2.gz FXTKAGYTXYQNHN-UHFFFAOYSA-N 0 1 263.252 2.445 1 0 CEAFMN COC[C@@H](C)NCc1coc(-c2ccc(OC)cc2)n1 ZINC000072185607 176335592 /nfs/dbraw/zinc/33/55/92/176335592.db2.gz FLBYTWHKDSKMQM-LLVKDONJSA-N 0 1 276.336 2.475 1 0 CEAFMN Cc1[nH]n(C)c(=O)c1Cc1c(F)cccc1Cl ZINC000061688116 520891416 /nfs/dbraw/zinc/89/14/16/520891416.db2.gz GEHNJRMIJQBRBR-MRVPVSSYSA-N 0 1 254.692 2.486 3 0 CEAFMN CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000001701441 560184066 /nfs/dbraw/zinc/18/40/66/560184066.db2.gz DAVNRFCJMIONPO-HIFRSBDPSA-N 0 1 254.333 2.040 1 0 biogenic,in-vitro CEAFMN CCCCc1nc(C2=NO[C@@H](C(=O)OC)C2)c(Cl)[nH]1 ZINC000027198955 581094998 /nfs/dbraw/zinc/09/49/98/581094998.db2.gz OOKZTNFFTLHCRZ-MRVPVSSYSA-N 0 1 285.731 2.072 1 0 CEAFMN C=CC(=O)NC1=NCc2ncnc(Nc3cccc(C)c3)c21 ZINC000095616085 185015996 /nfs/dbraw/zinc/01/59/96/185015996.db2.gz HYHLNIMUQCRUCB-AWEZNQCLSA-N 0 1 293.330 2.019 1 0 CEAFMN CC(C)NC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 ZINC000101426598 185741293 /nfs/dbraw/zinc/74/12/93/185741293.db2.gz DSFOSETVQOUXLU-MWLCHTKSSA-N 0 1 272.270 2.041 1 0 CEAFMN CC(C)=CN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495338 170207407 /nfs/dbraw/zinc/20/74/07/170207407.db2.gz MVDZFLSDBWTBCG-NSHDSACASA-N 0 1 257.337 2.457 1 0 CEAFMN Nc1nc2cc3c(cc2s1)CCN(Cc1cnc[nH]1)CC3 ZINC000095583792 185013193 /nfs/dbraw/zinc/01/31/93/185013193.db2.gz HCQFHRLKBNOPPR-UHFFFAOYSA-N 0 1 299.403 2.202 1 0 CEAFMN Nc1nccc(-n2cc(-c3cccnc3)c3cnccc32)n1 ZINC000095602600 185015687 /nfs/dbraw/zinc/01/56/87/185015687.db2.gz AWCHMFGQIYZKHQ-UHFFFAOYSA-N 0 1 288.314 2.460 1 0 CEAFMN O=c1[nH][nH]c(Cc2ccccc2)c1-c1ccccc1 ZINC000104659913 186010961 /nfs/dbraw/zinc/01/09/61/186010961.db2.gz LUXZYFYSNLWQEP-HNNXBMFYSA-N 0 1 250.301 2.499 1 0 CEAFMN Nc1nccc(-c2cc([NH+]3CCCCC3)ccc2[O-])n1 ZINC000072109807 176317789 /nfs/dbraw/zinc/31/77/89/176317789.db2.gz NTCUVHFLLFHPKM-UHFFFAOYSA-N 0 1 270.336 2.422 1 0 CEAFMN CCCCc1nc(C2=NO[C@@H](CC(=O)OC)C2)c(Cl)[nH]1 ZINC000027197185 581095105 /nfs/dbraw/zinc/09/51/05/581095105.db2.gz LSLVBSHHOXOTRM-MRVPVSSYSA-N 0 1 299.758 2.462 1 0 CEAFMN O=c1[nH][nH]c(Cc2ccccc2)c1-c1ccccc1 ZINC000104659908 186010895 /nfs/dbraw/zinc/01/08/95/186010895.db2.gz LUXZYFYSNLWQEP-OAHLLOKOSA-N 0 1 250.301 2.499 1 0 CEAFMN Cc1ccccc1OCCCc1c(C)nc(N)nc1N ZINC000045334650 175360815 /nfs/dbraw/zinc/36/08/15/175360815.db2.gz CAHPRNOYKDWVJW-UHFFFAOYSA-N 0 1 272.352 2.269 1 0 CEAFMN CCCOc1cc(C)c(N(C)C(=O)CN)c(C)c1 ZINC000082312593 177956444 /nfs/dbraw/zinc/95/64/44/177956444.db2.gz FWCCKLIBOKNETL-UHFFFAOYSA-N 0 1 250.342 2.014 1 0 CEAFMN Nc1nccc(-n2cc(C3=CCOCC3)c3cnccc32)n1 ZINC000095603644 185015527 /nfs/dbraw/zinc/01/55/27/185015527.db2.gz CSGCDMVLAQPKKB-UHFFFAOYSA-N 0 1 293.330 2.201 1 0 CEAFMN COc1cc(O)c(C(=O)c2cccc(O)c2)c(OC)c1 ZINC000014725504 290842803 /nfs/dbraw/zinc/84/28/03/290842803.db2.gz BGGQJSYKMBVXSB-UHFFFAOYSA-N 0 1 274.272 2.346 1 0 biogenic,in-vitro CEAFMN CCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C ZINC000039154257 174164025 /nfs/dbraw/zinc/16/40/25/174164025.db2.gz JOPYAIURWJLUOY-UHFFFAOYSA-N 0 1 278.377 2.217 1 0 CEAFMN c1cn(-c2ccc3[nH]c(-c4ccncc4)nc3n2)cn1 ZINC000004770075 170013965 /nfs/dbraw/zinc/01/39/65/170013965.db2.gz WXWNUEXWZTXSDQ-UHFFFAOYSA-N 0 1 262.276 2.206 1 0 CEAFMN C=CC(=O)NC1=NCc2ncnc(Nc3cccc(C)c3)c21 ZINC000040408681 174254256 /nfs/dbraw/zinc/25/42/56/174254256.db2.gz HYHLNIMUQCRUCB-CQSZACIVSA-N 0 1 293.330 2.019 1 0 CEAFMN COC(=O)[C@H]1NC(C)(C)[C@@H]2Cc3cccc4[nH]cc(c43)[C@@H]21 ZINC000072108784 176317072 /nfs/dbraw/zinc/31/70/72/176317072.db2.gz XZNAJCKOSVWTHY-UGFHNGPFSA-N 0 1 284.359 2.347 1 0 CEAFMN CCCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142562 174134548 /nfs/dbraw/zinc/13/45/48/174134548.db2.gz SSLVFOMMZVZOHG-UHFFFAOYSA-N 0 1 258.369 2.198 1 0 CEAFMN C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 ZINC000070672980 176000647 /nfs/dbraw/zinc/00/06/47/176000647.db2.gz MFHSHFDIBPWOJA-TVQRCGJNSA-N 0 1 255.745 2.272 1 0 CEAFMN CN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1 ZINC000049116604 524027171 /nfs/dbraw/zinc/02/71/71/524027171.db2.gz GJYSEBOVCLZXAI-ZIAGYGMSSA-N 0 1 266.348 2.036 1 0 CEAFMN COc1ccc(C(=O)c2ccc(=O)n(C(C)C)c2)c(O)c1 ZINC000045253182 175336825 /nfs/dbraw/zinc/33/68/25/175336825.db2.gz YPEPSILXAZAVEP-UHFFFAOYSA-N 0 1 287.315 2.374 1 0 CEAFMN O=C(NCc1ccc(-c2ccccc2)cc1)c1ncn[nH]1 ZINC000299838177 154177992 /nfs/dbraw/zinc/17/79/92/154177992.db2.gz LWFLKINLHZTTRN-UHFFFAOYSA-N 0 1 278.315 2.402 1 0 CEAFMN O=C(NCc1ccc(-c2ccccc2)cc1)c1nc[nH]n1 ZINC000299838177 154177997 /nfs/dbraw/zinc/17/79/97/154177997.db2.gz LWFLKINLHZTTRN-UHFFFAOYSA-N 0 1 278.315 2.402 1 0 CEAFMN CC(C)N(Cc1cnc[nH]1)c1nccc(Cl)n1 ZINC000095561086 185009716 /nfs/dbraw/zinc/00/97/16/185009716.db2.gz ARRGJKBMQMDSEB-UHFFFAOYSA-N 0 1 251.721 2.268 1 0 CEAFMN Nc1nc(N)c2c(n1)CC[C@@H](Cc1cccs1)C2 ZINC000005974243 170164943 /nfs/dbraw/zinc/16/49/43/170164943.db2.gz KFAABLSTVOTSAU-QMMMGPOBSA-N 0 1 260.366 2.050 1 0 CEAFMN CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000049112478 362340433 /nfs/dbraw/zinc/34/04/33/362340433.db2.gz BSDCVOMOZRWDIN-DUTNFGBUSA-N 0 1 262.397 2.022 1 0 CEAFMN CN1CCN(COc2ccc3ccccc3c2)CC1 ZINC000026668428 171495432 /nfs/dbraw/zinc/49/54/32/171495432.db2.gz FBRXSFCLUJJCJU-UHFFFAOYSA-N 0 1 256.349 2.424 1 0 CEAFMN O=C1NC(=O)N(CCc2ccccc2)/C1=C/c1ccc[nH]1 ZINC000040567545 174337951 /nfs/dbraw/zinc/33/79/51/174337951.db2.gz PPRSZJTVSNZFQE-SDNWHVSQSA-N 0 1 281.315 2.150 1 0 CEAFMN COC[C@H](C)NCc1coc(-c2ccc(OC)cc2)n1 ZINC000072185606 176335759 /nfs/dbraw/zinc/33/57/59/176335759.db2.gz FLBYTWHKDSKMQM-NSHDSACASA-N 0 1 276.336 2.475 1 0 CEAFMN CCCCc1nc(C2=NO[C@H](C(=O)OCC)C2)c(Cl)[nH]1 ZINC000027192185 581095001 /nfs/dbraw/zinc/09/50/01/581095001.db2.gz MGIYVNMBHKUFIP-VIFPVBQESA-N 0 1 299.758 2.462 1 0 CEAFMN CCC(=O)c1c(O)cccc1OCCN1CCCC1 ZINC000095560893 185009640 /nfs/dbraw/zinc/00/96/40/185009640.db2.gz BVMVHFGLBNWHCN-UHFFFAOYSA-N 0 1 263.337 2.460 1 0 CEAFMN COc1ccc(CN(c2ccccn2)[C@@H](C)N)cc1 ZINC000205414298 395472984 /nfs/dbraw/zinc/47/29/84/395472984.db2.gz QNYPBZYGWFUJRK-LBPRGKRZSA-N 0 1 257.337 2.402 2 0 CEAFMN Nc1nc(N)c2c(n1)CC[C@H](Cc1cccs1)C2 ZINC000005974244 170164882 /nfs/dbraw/zinc/16/48/82/170164882.db2.gz KFAABLSTVOTSAU-MRVPVSSYSA-N 0 1 260.366 2.050 1 0 CEAFMN Nc1nc(N)c2c(n1)CCc1cc(Br)ccc1-2 ZINC000045201681 175327283 /nfs/dbraw/zinc/32/72/83/175327283.db2.gz WAIHJRHXIDWTNK-UHFFFAOYSA-N 0 1 291.152 2.169 1 0 CEAFMN Cc1ccc(Cl)cc1-n1c(=O)c2c[nH]nc2[nH]c1=S ZINC000006846538 170248711 /nfs/dbraw/zinc/24/87/11/170248711.db2.gz PGPYSDIYWJSYMM-UHFFFAOYSA-N 0 1 292.751 2.359 1 0 CEAFMN COc1cc2c(cc1OC)-c1n[nH]c(-c3cnccn3)c1C2 ZINC000028954423 171581417 /nfs/dbraw/zinc/58/14/17/171581417.db2.gz WQUWAGYGCJJBBL-UHFFFAOYSA-N 0 1 294.314 2.455 1 0 CEAFMN CC[N@H+](Cc1ccc(O)c(C(=O)[O-])c1)CC1CCOCC1 ZINC000067965236 521322240 /nfs/dbraw/zinc/32/22/40/521322240.db2.gz YRAOHXUYKRMVAJ-UHFFFAOYSA-N 0 1 293.363 2.339 1 0 CEAFMN COP(=O)(C[NH2+]C1(C(=O)[O-])CCCCCC1)OC ZINC000040423670 174258304 /nfs/dbraw/zinc/25/83/04/174258304.db2.gz LZPPCRUZROXOLL-UHFFFAOYSA-N 0 1 279.273 2.197 1 0 CEAFMN