smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(C[NH+]2CCC(N=Nc3nc4ccccc4s3)CC2)cc1 ZINC000019770905 202019873 /nfs/dbraw/zinc/01/98/73/202019873.db2.gz WLUSPPLOONBMBY-UHFFFAOYSA-N 1 0 336.464 4.360 50 30 EIEARO C=CCOc1ccc(C[NH2+][C@@H](C)c2c(C)nn(C)c2C)cc1Cl ZINC000078553125 202395728 /nfs/dbraw/zinc/39/57/28/202395728.db2.gz ZSZNUWLYTDRZQF-LBPRGKRZSA-N 1 0 333.863 4.106 50 30 EIEARO C[NH+](C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccsc1 ZINC000072238589 203184134 /nfs/dbraw/zinc/18/41/34/203184134.db2.gz LSVLSNFKIFJFQA-CYBMUJFWSA-N 1 0 344.465 4.051 50 30 EIEARO C=CCOc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000004811195 210282830 /nfs/dbraw/zinc/28/28/30/210282830.db2.gz XEPZTNAMKUAFOZ-UHFFFAOYSA-N 1 0 327.468 4.318 50 30 EIEARO C=C(C)COc1c(C[NH2+]Cc2cccc3[nH]ccc32)cccc1OC ZINC000055568634 518610877 /nfs/dbraw/zinc/61/08/77/518610877.db2.gz QTUWJTLEHHYNSV-UHFFFAOYSA-N 1 0 336.435 4.421 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@H]4C)[C@H]3C[C@@H]12 ZINC000252693508 518661583 /nfs/dbraw/zinc/66/15/83/518661583.db2.gz DLJKJOVMBJSDEP-OETXXJDVSA-N 1 0 331.500 4.175 50 30 EIEARO Cc1cc(C)nc(NC(=[NH2+])N(C2CCCCC2)C2CCCCC2)n1 ZINC000004229243 563498015 /nfs/dbraw/zinc/49/80/15/563498015.db2.gz GPXQOPICDAQLNC-UHFFFAOYSA-N 1 0 329.492 4.007 50 30 EIEARO C#CCCOc1ccc(C[NH2+][C@@H](CC)c2nc3ccccc3[nH]2)cc1 ZINC000072310917 563918240 /nfs/dbraw/zinc/91/82/40/563918240.db2.gz GMIUWWQGMZRAQM-SFHVURJKSA-N 1 0 333.435 4.206 50 30 EIEARO O=C(CN1CCCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000049611703 564032817 /nfs/dbraw/zinc/03/28/17/564032817.db2.gz OFRYUDPPDRCHBQ-UHFFFAOYSA-N 1 0 337.395 4.162 50 30 EIEARO CCC1([C@@](O)(C#CC[NH+]2CCCCC2)c2ccccc2)CCCC1 ZINC000001234560 564061858 /nfs/dbraw/zinc/06/18/58/564061858.db2.gz IPOLUNCXWXXHAX-JOCHJYFZSA-N 1 0 325.496 4.334 50 30 EIEARO O[C@@](CC#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1 ZINC000001827540 564074749 /nfs/dbraw/zinc/07/47/49/564074749.db2.gz JMKGTANZMBGADG-QFIPXVFZSA-N 1 0 325.496 4.334 50 30 EIEARO CCOC(=O)c1c(-c2ccccc2Cl)csc1N=CN(C)C ZINC000252626263 564123350 /nfs/dbraw/zinc/12/33/50/564123350.db2.gz QZKAZGAUEVIGCC-UHFFFAOYSA-N 1 0 336.844 4.467 50 30 EIEARO N#C[C@@]1(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)CC12CCCC2 ZINC000333216836 564145988 /nfs/dbraw/zinc/14/59/88/564145988.db2.gz QUCQXGGYCLKTIJ-OAQYLSRUSA-N 1 0 348.450 4.175 50 30 EIEARO N#Cc1cccc(C[NH2+]C[C@@H](c2cccc(Cl)c2)N2CCCC2)c1 ZINC000030911005 202200548 /nfs/dbraw/zinc/20/05/48/202200548.db2.gz ZINPBXPJMQWQJA-FQEVSTJZSA-N 1 0 339.870 4.138 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]C4CCCCC4)[C@H]3C[C@@H]12 ZINC000012660112 207183815 /nfs/dbraw/zinc/18/38/15/207183815.db2.gz BLORDSDBDWOJGA-WVXKDWSHSA-N 1 0 331.500 4.223 50 30 biogenic EIEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)CC1 ZINC000004987598 210350519 /nfs/dbraw/zinc/35/05/19/210350519.db2.gz LBURCMZXGXUKNQ-KRWDZBQOSA-N 1 0 327.468 4.365 50 30 EIEARO C=CCc1cc(C)ccc1OCCOCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000002822502 257951335 /nfs/dbraw/zinc/95/13/35/257951335.db2.gz IYPCCJHKDZPMTL-RTBURBONSA-N 1 0 331.500 4.097 50 30 EIEARO COc1ccccc1OCC#CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000002863122 258046954 /nfs/dbraw/zinc/04/69/54/258046954.db2.gz KSILQTDVBIRJQY-UHFFFAOYSA-N 1 0 349.474 4.032 50 30 EIEARO C[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)[NH+]1CCCC1 ZINC000170623780 258071541 /nfs/dbraw/zinc/07/15/41/258071541.db2.gz YWYHAXWTDARJFV-OAHLLOKOSA-N 1 0 346.434 4.263 50 30 EIEARO C=CC[N@H+](Cc1cccn1-c1ccccn1)Cc1cccc(OC)c1 ZINC000055371057 518788746 /nfs/dbraw/zinc/78/87/46/518788746.db2.gz QQNRWHRKWRUTQV-UHFFFAOYSA-N 1 0 333.435 4.069 50 30 EIEARO C=CCSc1ccccc1NC(=O)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000048324790 564030966 /nfs/dbraw/zinc/03/09/66/564030966.db2.gz KXXLSDHBMNJAGV-INIZCTEOSA-N 1 0 345.512 4.057 50 30 EIEARO CCc1nc(SCCCC#N)nc(N)c1-c1ccc(Cl)cc1 ZINC000012563812 564059688 /nfs/dbraw/zinc/05/96/88/564059688.db2.gz XQEGLWBXPOJOCT-UHFFFAOYSA-N 1 0 332.860 4.337 50 30 EIEARO C=CC[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@@H](c2cccc(C)c2)C1 ZINC000007992840 564072185 /nfs/dbraw/zinc/07/21/85/564072185.db2.gz HLNOXCRCYMOMLA-QGZVFWFLSA-N 1 0 343.854 4.236 50 30 in-vitro EIEARO CC1(C)CCC[C@@](C)(C#CC[N@@H+]2CCC[C@@H](c3cccnc3)C2)O1 ZINC000015276562 564079421 /nfs/dbraw/zinc/07/94/21/564079421.db2.gz NUNVPUXDSPVZBU-CTNGQTDRSA-N 1 0 326.484 4.002 50 30 EIEARO CC(C)c1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000007421483 564108306 /nfs/dbraw/zinc/10/83/06/564108306.db2.gz VKLPUQRXGUPZMQ-INIZCTEOSA-N 1 0 335.451 4.141 50 30 EIEARO Fc1ccc(C[N@@H+](CC#Cc2ccccc2)CCc2ccccn2)cc1 ZINC000170611948 564109756 /nfs/dbraw/zinc/10/97/56/564109756.db2.gz RSVDHUNJGBXIPZ-UHFFFAOYSA-N 1 0 344.433 4.317 50 30 EIEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)s1 ZINC000007744641 564122569 /nfs/dbraw/zinc/12/25/69/564122569.db2.gz ZRZDNWXNXDAWHH-UHFFFAOYSA-N 1 0 328.844 4.163 50 30 EIEARO CC(=NN1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccccc1 ZINC000252634461 564124510 /nfs/dbraw/zinc/12/45/10/564124510.db2.gz WOARILBJWSWPBO-UHFFFAOYSA-N 1 0 343.474 4.382 50 30 EIEARO N#Cc1nc(-c2ccccc2)oc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000027562165 202158140 /nfs/dbraw/zinc/15/81/40/202158140.db2.gz GTDUZVSSPVSJQG-QGZVFWFLSA-N 1 0 348.406 4.055 50 30 EIEARO CC[NH+](CC)[C@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccsc1 ZINC000029620855 202189294 /nfs/dbraw/zinc/18/92/94/202189294.db2.gz QYOSLESOFKNIKF-QGZVFWFLSA-N 1 0 344.440 4.023 50 30 EIEARO Cc1ccccc1[C@](C#N)(CCC[NH2+]CCNc1ccco1)C(C)C ZINC000005885492 201666414 /nfs/dbraw/zinc/66/64/14/201666414.db2.gz ZKIXUCJACXZPPY-NRFANRHFSA-N 1 0 339.483 4.487 50 30 EIEARO C[NH+](C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccsc1 ZINC000072238588 203183783 /nfs/dbraw/zinc/18/37/83/203183783.db2.gz LSVLSNFKIFJFQA-ZDUSSCGKSA-N 1 0 344.465 4.051 50 30 EIEARO C=C(C)CC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 ZINC000012051387 211283407 /nfs/dbraw/zinc/28/34/07/211283407.db2.gz HOIFSOWXSZDJKV-MRXNPFEDSA-N 1 0 346.519 4.249 50 30 EIEARO C=CCn1cc(C[N@@H+](Cc2ccc(SC)cc2)C2CC2)c(C)n1 ZINC000055228440 519278051 /nfs/dbraw/zinc/27/80/51/519278051.db2.gz WQEAIKSPYUBTDS-UHFFFAOYSA-N 1 0 327.497 4.264 50 30 EIEARO Cc1ccc(-c2nc(CSC(=[NH2+])NCc3ccco3)cs2)o1 ZINC000030516027 525815824 /nfs/dbraw/zinc/81/58/24/525815824.db2.gz BIKYDEUJMQPWMB-UHFFFAOYSA-N 1 0 333.438 4.053 50 30 EIEARO O=C(CC[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1 ZINC000022199648 527588134 /nfs/dbraw/zinc/58/81/34/527588134.db2.gz VCNDLBSCBWPJDG-QGZVFWFLSA-N 1 0 344.480 4.407 50 30 EIEARO COc1ccc2c(ccc[n+]2CC(=O)c2cccc3ccccc32)c1 ZINC000002532649 563439800 /nfs/dbraw/zinc/43/98/00/563439800.db2.gz NYVRQYMBTPFOEC-UHFFFAOYSA-N 1 0 328.391 4.172 50 30 EIEARO CCCCCCCCCCCCCCC[C@H]1[C@@H]([NH3+])C(=O)N(C)N1C ZINC000100814468 563982758 /nfs/dbraw/zinc/98/27/58/563982758.db2.gz MLOYETIONQWLDL-RBUKOAKNSA-N 1 0 339.568 4.482 50 30 EIEARO CCCn1nc2ccccc2c1[P+](C)(N(CC)CC)N(CC)CC ZINC000005573109 564005771 /nfs/dbraw/zinc/00/57/71/564005771.db2.gz ASECILSYWLSCQA-UHFFFAOYSA-N 1 0 349.483 4.233 50 30 EIEARO CCNC(=S)C(C(=O)c1ccc([C@@H](C)CC)cc1)[n+]1ccccc1 ZINC000006449702 564006410 /nfs/dbraw/zinc/00/64/10/564006410.db2.gz QQTRPMGPPYQZDU-HNNXBMFYSA-O 1 0 341.500 4.036 50 30 EIEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1ccccc1F ZINC000036095356 564095925 /nfs/dbraw/zinc/09/59/25/564095925.db2.gz WCPKEWCQXWGQJI-LJQANCHMSA-N 1 0 343.442 4.164 50 30 EIEARO N#Cc1ccc(OCC[N@H+]2CC=C(c3c[nH]c4ccccc43)CC2)cc1 ZINC000089866580 564114431 /nfs/dbraw/zinc/11/44/31/564114431.db2.gz JGPKNUQEVJPZSV-UHFFFAOYSA-N 1 0 343.430 4.208 50 30 EIEARO CCc1ccsc1CNC(=O)C1(c2ccccc2)CC[NH2+]CC1 ZINC000328589227 564136641 /nfs/dbraw/zinc/13/66/41/564136641.db2.gz BZNGOXAIYGYSOX-UHFFFAOYSA-N 1 0 328.481 4.088 50 30 EIEARO C=CCn1c(SCC[NH+]2CCCCC2)nnc1-c1cccc(C)c1 ZINC000008343501 564164654 /nfs/dbraw/zinc/16/46/54/564164654.db2.gz VAEDPVXMBUAULL-UHFFFAOYSA-N 1 0 342.512 4.018 50 30 EIEARO COCc1ccc(CC2CC[NH+](Cc3cccc(C#N)c3)CC2)cc1 ZINC000581810225 1060023153 /nfs/dbraw/zinc/02/31/53/1060023153.db2.gz HAHJTLFTPHWXEQ-UHFFFAOYSA-N 1 0 334.463 4.159 50 30 EIEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1cccs1 ZINC000019773056 202018932 /nfs/dbraw/zinc/01/89/32/202018932.db2.gz HQRGLARIPQHXAF-RCCKNPSSSA-N 1 0 335.476 4.053 50 30 EIEARO Cc1cc(C)n([C@@H]2CC[N@H+](Cc3ccc(-c4ccccc4C#N)o3)C2)n1 ZINC000072147440 203171468 /nfs/dbraw/zinc/17/14/68/203171468.db2.gz TWIIDOHPLYTUOX-GOSISDBHSA-N 1 0 346.434 4.079 50 30 EIEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc(-c3ccc(OC)cc3)o2)C1 ZINC000091973914 218096813 /nfs/dbraw/zinc/09/68/13/218096813.db2.gz PIDNWHBJLWMLPJ-NRFANRHFSA-N 1 0 341.451 4.106 50 30 EIEARO C=CCn1c(SCC[NH+]2CCCCC2)nnc1C1CCCCC1 ZINC000008038340 258018142 /nfs/dbraw/zinc/01/81/42/258018142.db2.gz IZPLREUXTITXPB-UHFFFAOYSA-N 1 0 334.533 4.090 50 30 EIEARO C[C@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccc(F)c(F)c1 ZINC000025361171 525444617 /nfs/dbraw/zinc/44/46/17/525444617.db2.gz IUJBPITYMYVGGA-AWEZNQCLSA-N 1 0 329.394 4.165 50 30 EIEARO CCCCCCCCCCCCCCC[C@@H]1[C@@H]([NH3+])C(=O)N(C)N1C ZINC000100814467 563982760 /nfs/dbraw/zinc/98/27/60/563982760.db2.gz MLOYETIONQWLDL-RTBURBONSA-N 1 0 339.568 4.482 50 30 EIEARO Cc1c([C@H](C)[NH2+]Cc2cccc(C#N)c2)cnn1-c1ccc(F)cc1 ZINC000062420770 564005082 /nfs/dbraw/zinc/00/50/82/564005082.db2.gz OSEREPWVSAUUHW-AWEZNQCLSA-N 1 0 334.398 4.042 50 30 EIEARO CC1([C@](O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1 ZINC000001252173 564062741 /nfs/dbraw/zinc/06/27/41/564062741.db2.gz SREZLEGEUBEVGK-QFIPXVFZSA-N 1 0 326.504 4.088 50 30 EIEARO Fc1ccc(CC[NH+]2CCC(=NOCc3ccccc3)CC2)cc1 ZINC000084541164 564068632 /nfs/dbraw/zinc/06/86/32/564068632.db2.gz MLYSVQHVHPYYTD-UHFFFAOYSA-N 1 0 326.415 4.037 50 30 EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000191446329 564085919 /nfs/dbraw/zinc/08/59/19/564085919.db2.gz OWDONOFHPBQQCK-MSOLQXFVSA-N 1 0 341.499 4.239 50 30 EIEARO C[C@H]1CC(C)(C)C[C@](CO)([NH2+]Cc2cccc(OCCCC#N)c2)C1 ZINC000237681337 564117774 /nfs/dbraw/zinc/11/77/74/564117774.db2.gz NXBLESLZCZSXQY-LAUBAEHRSA-N 1 0 344.499 4.036 50 30 EIEARO Cc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)s1 ZINC000019791213 202020661 /nfs/dbraw/zinc/02/06/61/202020661.db2.gz SLSMNWZZGLYQAA-PXLXIMEGSA-N 1 0 349.503 4.361 50 30 EIEARO N#Cc1ccccc1-c1cccc(-c2ccn(CC[NH+]3CCCC3)n2)c1 ZINC000020539321 202047609 /nfs/dbraw/zinc/04/76/09/202047609.db2.gz LHDBLHPGSKPWQP-UHFFFAOYSA-N 1 0 342.446 4.185 50 30 EIEARO C=CCc1cc(Cl)ccc1OCCOCC[NH+]1CCCCCC1 ZINC000002838827 258047078 /nfs/dbraw/zinc/04/70/78/258047078.db2.gz ZIMQOGAPUJBBBB-UHFFFAOYSA-N 1 0 337.891 4.340 50 30 EIEARO CCC[N@H+](CC#Cc1ccccc1)Cc1cccn1-c1ccccn1 ZINC000055041960 258014527 /nfs/dbraw/zinc/01/45/27/258014527.db2.gz KOUBCQNOEFPXRE-UHFFFAOYSA-N 1 0 329.447 4.136 50 30 EIEARO C=C(C)[C@H]1CC=C(C[N@@H+](C)CCc2ccc(OC)c(OC)c2)CC1 ZINC000004987219 518645625 /nfs/dbraw/zinc/64/56/25/518645625.db2.gz FPJSJQBMZYKOBA-IBGZPJMESA-N 1 0 329.484 4.481 50 30 EIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(OC)cc1 ZINC000036102184 518726735 /nfs/dbraw/zinc/72/67/35/518726735.db2.gz CDZTWZFZFVVJKZ-FQEVSTJZSA-N 1 0 325.452 4.025 50 30 EIEARO Cc1ccc(C(=[NH2+])NOC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 ZINC000004390540 525942503 /nfs/dbraw/zinc/94/25/03/525942503.db2.gz FLZGHHRQRMFFFK-INIZCTEOSA-N 1 0 338.451 4.161 50 30 EIEARO CC[NH+](CC)CCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C ZINC000005591588 563541854 /nfs/dbraw/zinc/54/18/54/563541854.db2.gz YJCYPUWZQNSDMZ-FQEVSTJZSA-N 1 0 332.488 4.243 50 30 EIEARO C[C@H](NC(NCc1cc2ccccc2o1)=[NH+]C1CC1)c1ccccc1 ZINC000072271841 563896194 /nfs/dbraw/zinc/89/61/94/563896194.db2.gz QHNYTPAWPYTKEF-HNNXBMFYSA-N 1 0 333.435 4.392 50 30 EIEARO C=CCc1cc(C[N@H+](C)Cc2ccc(SC)cc2)c(O)c(OC)c1 ZINC000033034007 563932100 /nfs/dbraw/zinc/93/21/00/563932100.db2.gz AGWKPWWEPGKNAA-UHFFFAOYSA-N 1 0 343.492 4.483 50 30 EIEARO COc1ccc([C@H](C#Cc2ccccc2)C[NH3+])cc1OC1CCCC1 ZINC000071863876 564063777 /nfs/dbraw/zinc/06/37/77/564063777.db2.gz AFVBSOVZQVUCKZ-LJQANCHMSA-N 1 0 335.447 4.111 50 30 EIEARO CC[N+](C)(CC)CCC#C[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000001755394 564074728 /nfs/dbraw/zinc/07/47/28/564074728.db2.gz CYDLXWSCGJFZRI-JOCHJYFZSA-N 1 0 328.520 4.334 50 30 EIEARO CC#CCCCC[N@@H+]1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000253370797 564130350 /nfs/dbraw/zinc/13/03/50/564130350.db2.gz WJEXMQGJVLJMDU-IRXDYDNUSA-N 1 0 325.374 4.007 50 30 EIEARO CCc1cc(C#N)ccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H]2C)cc1 ZINC000065531174 564134350 /nfs/dbraw/zinc/13/43/50/564134350.db2.gz DCZJDWJFVHXMDL-MRXNPFEDSA-N 1 0 347.462 4.357 50 30 EIEARO N#Cc1cccc(C[N@@H+]2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)c1 ZINC000067894131 564134951 /nfs/dbraw/zinc/13/49/51/564134951.db2.gz ROERUOXDRMLSAK-XZOQPEGZSA-N 1 0 342.442 4.062 50 30 EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]2CC[N@H+](C)C[C@@H]21 ZINC000276359304 564137215 /nfs/dbraw/zinc/13/72/15/564137215.db2.gz AEAQFEJOWLZYSA-LPHOPBHVSA-N 1 0 341.499 4.096 50 30 EIEARO COc1ccc(C[N@@H+]2CCCCC[C@H]2c2c(C)n[nH]c2C)cc1C#N ZINC000095452683 564140593 /nfs/dbraw/zinc/14/05/93/564140593.db2.gz BPPIQEKEIPXBJU-SFHVURJKSA-N 1 0 338.455 4.024 50 30 EIEARO N#C[C@]1(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)CC12CCCC2 ZINC000333216835 564146001 /nfs/dbraw/zinc/14/60/01/564146001.db2.gz QUCQXGGYCLKTIJ-NRFANRHFSA-N 1 0 348.450 4.175 50 30 EIEARO Cc1cnc(C[C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1C(C)C ZINC000169791970 1036340479 /nfs/dbraw/zinc/34/04/79/1036340479.db2.gz VVNKNXSHCOIXHU-FQEVSTJZSA-N 1 0 336.483 4.099 50 30 EIEARO Cc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000019879679 202025606 /nfs/dbraw/zinc/02/56/06/202025606.db2.gz TUZAKTOHCNHITB-JJIBRWJFSA-N 1 0 343.474 4.300 50 30 EIEARO O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc([N+](=O)[O-])cc1 ZINC000002565276 201536346 /nfs/dbraw/zinc/53/63/46/201536346.db2.gz GMBRMJOHHKVUIY-UHFFFAOYSA-N 1 0 343.362 4.072 50 30 EIEARO C=CC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000002181880 258017326 /nfs/dbraw/zinc/01/73/26/258017326.db2.gz NWCOLPUNESTWQP-UHFFFAOYSA-N 1 0 335.806 4.342 50 30 EIEARO C[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)[NH+]1CCCC1 ZINC000170623779 258071640 /nfs/dbraw/zinc/07/16/40/258071640.db2.gz YWYHAXWTDARJFV-HNNXBMFYSA-N 1 0 346.434 4.263 50 30 EIEARO C#CCOc1c(Cl)cc(C[NH2+][C@H](C)c2cccs2)cc1OC ZINC000022778675 518318137 /nfs/dbraw/zinc/31/81/37/518318137.db2.gz STYAMFZGECTTFA-GFCCVEGCSA-N 1 0 335.856 4.273 50 30 EIEARO C[C@@H]([NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1 ZINC000040119900 525535219 /nfs/dbraw/zinc/53/52/19/525535219.db2.gz JSOBUXGOIXMXKQ-QGZVFWFLSA-N 1 0 343.430 4.383 50 30 EIEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccc(Cl)cc1 ZINC000004392901 563502167 /nfs/dbraw/zinc/50/21/67/563502167.db2.gz TTZWHUGCPXILQF-UHFFFAOYSA-N 1 0 338.794 4.165 50 30 EIEARO C[N@H+](CCOc1ccccc1C#N)Cc1ccccc1C(F)(F)F ZINC000059931839 563742067 /nfs/dbraw/zinc/74/20/67/563742067.db2.gz SFMPIZYOJMMYFE-UHFFFAOYSA-N 1 0 334.341 4.088 50 30 EIEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#N)cc2)cnn1-c1ccc(F)cc1 ZINC000062260126 564004143 /nfs/dbraw/zinc/00/41/43/564004143.db2.gz ZYBKCMTYMKBVML-AWEZNQCLSA-N 1 0 334.398 4.042 50 30 EIEARO C=CCSc1ccccc1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000006746895 564117485 /nfs/dbraw/zinc/11/74/85/564117485.db2.gz DHJKRCCMEYTOED-UHFFFAOYSA-N 1 0 332.513 4.004 50 30 EIEARO O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccc([N+](=O)[O-])c1 ZINC000002565275 564119074 /nfs/dbraw/zinc/11/90/74/564119074.db2.gz MURQJXGFQRQUOT-UHFFFAOYSA-N 1 0 343.362 4.072 50 30 EIEARO Fc1ccc(C(ON=C2C[NH+]3CCC2CC3)c2ccc(F)cc2)cc1 ZINC000252600987 564121174 /nfs/dbraw/zinc/12/11/74/564121174.db2.gz DWSFDXBXQWAKMY-UHFFFAOYSA-N 1 0 342.389 4.152 50 30 EIEARO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccc2ccccc2c1 ZINC000007785838 564123342 /nfs/dbraw/zinc/12/33/42/564123342.db2.gz FNSALFZCCRNVFO-MRXNPFEDSA-N 1 0 343.430 4.170 50 30 EIEARO C[C@H]1SCC[N@H+](CCCC2(C#N)CCOCC2)[C@H]1c1ccccc1 ZINC000282086356 564146011 /nfs/dbraw/zinc/14/60/11/564146011.db2.gz UWKOSPQMEPJQNK-IEBWSBKVSA-N 1 0 344.524 4.266 50 30 EIEARO OC1(CCC#CC[NH+]2CCCCC2)c2ccccc2-c2ccccc21 ZINC000002469558 1022987261 /nfs/dbraw/zinc/98/72/61/1022987261.db2.gz DMDAMGNFIOWEOQ-UHFFFAOYSA-N 1 0 331.459 4.172 50 30 EIEARO CC1(C)CCC[C@](C)(C#CC[N@@H+]2CCC[C@H](c3cccnc3)C2)O1 ZINC000004575186 210225225 /nfs/dbraw/zinc/22/52/25/210225225.db2.gz NUNVPUXDSPVZBU-PZJWPPBQSA-N 1 0 326.484 4.002 50 30 EIEARO N#Cc1cccc(C[NH2+]C[C@H](c2cccc(Cl)c2)N2CCCC2)c1 ZINC000030911003 202199849 /nfs/dbraw/zinc/19/98/49/202199849.db2.gz ZINPBXPJMQWQJA-HXUWFJFHSA-N 1 0 339.870 4.138 50 30 EIEARO Cc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1 ZINC000001830088 201520818 /nfs/dbraw/zinc/52/08/18/201520818.db2.gz XREVPVXTDKKQGY-UHFFFAOYSA-N 1 0 341.228 4.081 50 30 EIEARO Cc1cc(C)n([C@H]2CC[N@H+](Cc3ccc(-c4ccccc4C#N)o3)C2)n1 ZINC000072147441 203171352 /nfs/dbraw/zinc/17/13/52/203171352.db2.gz TWIIDOHPLYTUOX-SFHVURJKSA-N 1 0 346.434 4.079 50 30 EIEARO C#CCOc1ccc(C[NH2+]Cc2ccccc2Cl)cc1OCC ZINC000039976521 518326640 /nfs/dbraw/zinc/32/66/40/518326640.db2.gz PPOCWLAKUZQRHQ-UHFFFAOYSA-N 1 0 329.827 4.041 50 30 EIEARO Cc1ccccc1-c1cc[n+](CC(=O)c2cccc3ccccc32)cn1 ZINC000006319285 525004544 /nfs/dbraw/zinc/00/45/44/525004544.db2.gz GFMMHYBXHFLHPL-UHFFFAOYSA-N 1 0 339.418 4.381 50 30 EIEARO C[C@@H](NC(NCC1(c2ccccc2)CC1)=[NH+]C1CC1)c1ccccc1 ZINC000072271860 563897677 /nfs/dbraw/zinc/89/76/77/563897677.db2.gz QXOXBNJPBCCHMV-QGZVFWFLSA-N 1 0 333.479 4.177 50 30 EIEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000000268467 563990003 /nfs/dbraw/zinc/99/00/03/563990003.db2.gz XHFYGASGKPSPIC-CCOVPTLTSA-N 1 0 342.917 4.118 50 30 EIEARO CCSc1ccc([C@@H](C)[NH2+]Cc2cnc3ccc(C#N)cn23)cc1 ZINC000408516356 563992841 /nfs/dbraw/zinc/99/28/41/563992841.db2.gz MVYBTMNMOZLBJQ-CQSZACIVSA-N 1 0 336.464 4.169 50 30 EIEARO CC(N=Nc1nc(-c2ccc(Cl)cc2)cs1)=C1CC=C[C@H]([NH3+])C1 ZINC000005274511 564002288 /nfs/dbraw/zinc/00/22/88/564002288.db2.gz AZSIUQJQDRIFMQ-SYZMQFJCSA-N 1 0 344.871 4.465 50 30 EIEARO C[N@H+](CC#CC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000061994958 564002877 /nfs/dbraw/zinc/00/28/77/564002877.db2.gz AURYKVIMWJYXOO-UHFFFAOYSA-N 1 0 341.454 4.058 50 30 EIEARO N#Cc1c(=O)[n-]cc(C=[NH+]Cc2ccccc2)c1Nc1ccccc1 ZINC000103125426 564021377 /nfs/dbraw/zinc/02/13/77/564021377.db2.gz WRAJMCNTCCXFPL-XKZIYDEJSA-N 1 0 328.375 4.022 50 30 EIEARO CN1C=CC=C/C1=C/C1=CC(=C2C(=O)c3ccccc3C2=O)CCC1 ZINC000685944398 564051368 /nfs/dbraw/zinc/05/13/68/564051368.db2.gz HNJTUJFDVXABBF-VKAVYKQESA-N 1 0 329.399 4.372 50 30 EIEARO C=CC[NH+](CC=C)CC[C@]1(c2ccccc2)Cc2ccccc2C(=O)O1 ZINC000044123123 564061773 /nfs/dbraw/zinc/06/17/73/564061773.db2.gz GNEUDIXXJFAMDD-HSZRJFAPSA-N 1 0 347.458 4.359 50 30 EIEARO Cc1ccc([C@H]2C[C@H](C)CC[N@@H+]2CCCC2(C#N)CCOCC2)o1 ZINC000282105144 564146098 /nfs/dbraw/zinc/14/60/98/564146098.db2.gz WLJWOMPKZJWTHG-SJLPKXTDSA-N 1 0 330.472 4.462 50 30 EIEARO CC1(C)CCC[C@@](C)(C#CCN2CCCC[C@H]2c2cccnc2)O1 ZINC000004000000 564159912 /nfs/dbraw/zinc/15/99/12/564159912.db2.gz MGHSLDDBTFCNLI-FPOVZHCZSA-N 1 0 326.484 4.350 50 30 biogenic EIEARO Cc1ccccc1NC(=S)N(CC[NH+](C)C)[C@H](C)c1ccco1 ZINC000008683069 564166331 /nfs/dbraw/zinc/16/63/31/564166331.db2.gz RGDGFSNCXLJGBT-OAHLLOKOSA-N 1 0 331.485 4.130 50 30 EIEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000004542990 210217343 /nfs/dbraw/zinc/21/73/43/210217343.db2.gz CJYXWJDIIWXOJS-UHFFFAOYSA-N 1 0 346.328 4.038 50 30 EIEARO Fc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019773307 202019706 /nfs/dbraw/zinc/01/97/06/202019706.db2.gz LOVMKXVPKXHSOC-LFVJCYFKSA-N 1 0 347.437 4.131 50 30 EIEARO N#Cc1ccccc1-c1ccc(C[n+]2ccc3c(c2)CCCC3)cc1 ZINC000071797891 203114372 /nfs/dbraw/zinc/11/43/72/203114372.db2.gz JDAJXWRSBQEHOV-UHFFFAOYSA-N 1 0 325.435 4.440 50 30 EIEARO Cc1ccccc1-c1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+](C)C)o1 ZINC000072238478 203184196 /nfs/dbraw/zinc/18/41/96/203184196.db2.gz GIXJOUZTVRWPEN-IBGZPJMESA-N 1 0 346.434 4.237 50 30 EIEARO CCCCCC#CCN1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000019626765 212051212 /nfs/dbraw/zinc/05/12/12/212051212.db2.gz PUJMPFBHEVPIJM-UHFFFAOYSA-N 1 0 328.544 4.157 50 30 EIEARO C=C(C)COc1cccc(C[NH2+][C@H](C)c2c(C)nn(CC)c2C)c1 ZINC000055284381 518619592 /nfs/dbraw/zinc/61/95/92/518619592.db2.gz ZZVJVWZZWUKIMZ-OAHLLOKOSA-N 1 0 327.472 4.326 50 30 EIEARO C=CCOc1c(Cl)cc(C[NH2+]Cc2ccc(OC)cc2)cc1OC ZINC000004869363 519003221 /nfs/dbraw/zinc/00/32/21/519003221.db2.gz PJWDMEHMBXYMGP-UHFFFAOYSA-N 1 0 347.842 4.212 50 30 EIEARO CC[C@H](C(=O)ONC(=[NH2+])Cc1cccc2ccccc21)c1ccccc1 ZINC000004845558 523811251 /nfs/dbraw/zinc/81/12/51/523811251.db2.gz AKFJWTLOWUWHFC-IBGZPJMESA-N 1 0 346.430 4.392 50 30 EIEARO N#CCCCC[NH2+][C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 ZINC000096012803 526444339 /nfs/dbraw/zinc/44/43/39/526444339.db2.gz GJUANHNAQGZLBD-IBGZPJMESA-N 1 0 336.414 4.200 50 30 EIEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)c(C)c1 ZINC000002529504 563439705 /nfs/dbraw/zinc/43/97/05/563439705.db2.gz URYMXVMKAAEZMA-UHFFFAOYSA-N 1 0 337.830 4.189 50 30 EIEARO Cc1ccc(-c2c[n+](CC(=O)c3ccc(C)c(C)c3)c3n2CCC3)cc1 ZINC000016994003 563828038 /nfs/dbraw/zinc/82/80/38/563828038.db2.gz MUTGSJYQHKPCOI-UHFFFAOYSA-N 1 0 345.466 4.197 50 30 EIEARO Cc1cc(C[NH2+][C@@H](C)c2ccc(NC(=O)C3CC3)cc2)ccc1C#N ZINC000408514754 563992939 /nfs/dbraw/zinc/99/29/39/563992939.db2.gz CZUDLJBJSQDUAW-HNNXBMFYSA-N 1 0 333.435 4.066 50 30 EIEARO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+]3CCCC3)CC[C@@H]21 ZINC000000526361 564021225 /nfs/dbraw/zinc/02/12/25/564021225.db2.gz JBOGVOUBSNYXLL-DWLFOUALSA-N 1 0 339.479 4.183 50 30 biogenic EIEARO C=CCSc1ccccc1NC(=O)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000048324791 564030967 /nfs/dbraw/zinc/03/09/67/564030967.db2.gz KXXLSDHBMNJAGV-MRXNPFEDSA-N 1 0 345.512 4.057 50 30 EIEARO Cc1ccc(C#CC[N+]2(CC#Cc3ccccc3)CCCCC2)cc1 ZINC000001826837 564057968 /nfs/dbraw/zinc/05/79/68/564057968.db2.gz PCBZRGDAFHYXNO-UHFFFAOYSA-N 1 0 328.479 4.399 50 30 EIEARO C[C@H](C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21 ZINC000001955974 564090346 /nfs/dbraw/zinc/09/03/46/564090346.db2.gz NTBSXRZREKXVAZ-CYBMUJFWSA-N 1 0 341.228 4.334 50 30 EIEARO C[C@@H](C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21 ZINC000001955973 564090348 /nfs/dbraw/zinc/09/03/48/564090348.db2.gz NTBSXRZREKXVAZ-ZDUSSCGKSA-N 1 0 341.228 4.334 50 30 EIEARO N#Cc1ccc(-c2c(-c3ccccc3)ncn2CCCCC[NH3+])cc1 ZINC000065396420 564134318 /nfs/dbraw/zinc/13/43/18/564134318.db2.gz XFSUZAHXDYRRAW-UHFFFAOYSA-N 1 0 330.435 4.218 50 30 EIEARO C[NH+]1CCC(C(=O)N[C@H]2C[C@H](c3cccc(C(F)(F)F)c3)C2)CC1 ZINC000328588478 564136621 /nfs/dbraw/zinc/13/66/21/564136621.db2.gz PZCIKCNKKOWXHR-KOMQPUFPSA-N 1 0 340.389 4.250 50 30 EIEARO C[C@H]1SCC[N@H+](CCCC2(C#N)CCOCC2)[C@@H]1c1ccccc1 ZINC000282086360 564146014 /nfs/dbraw/zinc/14/60/14/564146014.db2.gz UWKOSPQMEPJQNK-MJGOQNOKSA-N 1 0 344.524 4.266 50 30 EIEARO N#Cc1cccc(C[NH2+]Cc2ccc(Oc3cccnc3)c(F)c2)c1 ZINC000058030616 564157227 /nfs/dbraw/zinc/15/72/27/564157227.db2.gz VWTCBFCRYJNGAR-UHFFFAOYSA-N 1 0 333.366 4.174 50 30 EIEARO Cc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000008687597 564166367 /nfs/dbraw/zinc/16/63/67/564166367.db2.gz FQJSUNDICFQRTC-UHFFFAOYSA-N 1 0 339.508 4.357 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@@H]4C)[C@H]3C[C@H]12 ZINC000004028398 210102611 /nfs/dbraw/zinc/10/26/11/210102611.db2.gz DLJKJOVMBJSDEP-YKFXCJJJSA-N 1 0 331.500 4.175 50 30 biogenic EIEARO Cc1ccc(C(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc1C ZINC000004885434 526236739 /nfs/dbraw/zinc/23/67/39/526236739.db2.gz FGXNTEICPPLDMY-UHFFFAOYSA-N 1 0 332.403 4.128 50 30 EIEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1 ZINC000004739519 563972920 /nfs/dbraw/zinc/97/29/20/563972920.db2.gz WIPICPANFZCRRY-RCCKNPSSSA-N 1 0 327.859 4.233 50 30 EIEARO Cc1cc(C[NH2+][C@H](C)c2ccc(NC(=O)C3CC3)cc2)ccc1C#N ZINC000408514755 563992955 /nfs/dbraw/zinc/99/29/55/563992955.db2.gz CZUDLJBJSQDUAW-OAHLLOKOSA-N 1 0 333.435 4.066 50 30 EIEARO C[C@H]1CC(C)(C)C[C@@](CO)([NH2+]Cc2cccc(OCCCC#N)c2)C1 ZINC000237681117 564117765 /nfs/dbraw/zinc/11/77/65/564117765.db2.gz NXBLESLZCZSXQY-UWJYYQICSA-N 1 0 344.499 4.036 50 30 EIEARO O[C@](CC#CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469656 564125232 /nfs/dbraw/zinc/12/52/32/564125232.db2.gz QZXZGJRMQFZVOV-JOCHJYFZSA-N 1 0 325.496 4.334 50 30 EIEARO CCc1cc(C#N)ccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H]2C)cc1 ZINC000065531172 564134348 /nfs/dbraw/zinc/13/43/48/564134348.db2.gz DCZJDWJFVHXMDL-INIZCTEOSA-N 1 0 347.462 4.357 50 30 EIEARO CC[NH+](CC)[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccsc1 ZINC000029620853 564153701 /nfs/dbraw/zinc/15/37/01/564153701.db2.gz QYOSLESOFKNIKF-KRWDZBQOSA-N 1 0 344.440 4.023 50 30 EIEARO C[C@@H]1CCC[N@@H+]1CC[C@H]1Cc2cc(-c3ccc(C#N)cc3)ccc2O1 ZINC000032831367 1045089519 /nfs/dbraw/zinc/08/95/19/1045089519.db2.gz MLKLMMHXAFOMLR-IERDGZPVSA-N 1 0 332.447 4.403 50 30 EIEARO C=CCC[C@@H](O)C[NH+](Cc1ccc(F)cc1)Cc1ccc(F)cc1 ZINC000036031202 213056074 /nfs/dbraw/zinc/05/60/74/213056074.db2.gz PWYQRPXPLVHZQT-HXUWFJFHSA-N 1 0 331.406 4.294 50 30 EIEARO C=CC[NH+](CC=C)CCOc1ccc(Cl)cc1Br ZINC000020272692 212115857 /nfs/dbraw/zinc/11/58/57/212115857.db2.gz OFBIERKKYCSWOR-UHFFFAOYSA-N 1 0 330.653 4.155 50 30 EIEARO C(=C/c1ccco1)\C=N\N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000020100914 212100851 /nfs/dbraw/zinc/10/08/51/212100851.db2.gz GCWSUXUUONKCKR-RBPBNGIGSA-N 1 0 345.446 4.250 50 30 EIEARO Cc1ccccc1NC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000008801741 211007754 /nfs/dbraw/zinc/00/77/54/211007754.db2.gz FFYHDKJFVFQFSM-UHFFFAOYSA-N 1 0 339.508 4.167 50 30 EIEARO N#CCSCCC[N@@H+]1CCc2ccccc2[C@H]1Cc1ccccc1 ZINC000095441624 218386053 /nfs/dbraw/zinc/38/60/53/218386053.db2.gz RBXHNCUYPIPHNK-OAQYLSRUSA-N 1 0 336.504 4.475 50 30 EIEARO CC[NH+](CC)CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C ZINC000006636716 258052362 /nfs/dbraw/zinc/05/23/62/258052362.db2.gz YJCYPUWZQNSDMZ-HXUWFJFHSA-N 1 0 332.488 4.243 50 30 EIEARO C=CCOc1ccccc1C[N@H+](CC)Cc1c2ccccc2nn1C ZINC000055369301 519067736 /nfs/dbraw/zinc/06/77/36/519067736.db2.gz GCKMTAZZFUFPLW-UHFFFAOYSA-N 1 0 335.451 4.160 50 30 EIEARO CC[C@@H](C(=O)ONC(=[NH2+])Cc1cccc2ccccc21)c1ccccc1 ZINC000004845559 521885362 /nfs/dbraw/zinc/88/53/62/521885362.db2.gz AKFJWTLOWUWHFC-LJQANCHMSA-N 1 0 346.430 4.392 50 30 EIEARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2ccc(-c3ccccc3C#N)cc2)C1 ZINC000014855717 564025016 /nfs/dbraw/zinc/02/50/16/564025016.db2.gz ZNLFBRMABXXWFC-HXUWFJFHSA-N 1 0 348.446 4.000 50 30 EIEARO CC[C@@H](c1ccncc1)n1ccnc1-c1ccc(C#CC(C)(C)O)cc1 ZINC000071388627 564063745 /nfs/dbraw/zinc/06/37/45/564063745.db2.gz SYMJUACITWLFCK-FQEVSTJZSA-N 1 0 345.446 4.067 50 30 EIEARO Cc1ccc(C(=O)C2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)c1 ZINC000026638741 564087290 /nfs/dbraw/zinc/08/72/90/564087290.db2.gz FGCMSJUEPWQUPW-UHFFFAOYSA-N 1 0 332.447 4.270 50 30 EIEARO Cc1c[n+]2cc(C)ccc2n1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000002895888 1026914823 /nfs/dbraw/zinc/91/48/23/1026914823.db2.gz NDDAXZPNRXNQFE-UHFFFAOYSA-N 1 0 341.434 4.394 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000004026252 210102774 /nfs/dbraw/zinc/10/27/74/210102774.db2.gz MLRUBSJPPLKCGA-NFSXTHTRSA-N 1 0 345.527 4.423 50 30 biogenic EIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#N)cc2)cnn1-c1ccc(F)cc1 ZINC000067504608 215156150 /nfs/dbraw/zinc/15/61/50/215156150.db2.gz ZYBKCMTYMKBVML-CQSZACIVSA-N 1 0 334.398 4.042 50 30 EIEARO CCNC(=S)C(C(=O)c1ccc([C@H](C)CC)cc1)[n+]1ccccc1 ZINC000006440174 210633969 /nfs/dbraw/zinc/63/39/69/210633969.db2.gz QQTRPMGPPYQZDU-OAHLLOKOSA-O 1 0 341.500 4.036 50 30 EIEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 ZINC000055061388 258061392 /nfs/dbraw/zinc/06/13/92/258061392.db2.gz MUBBSFFWZFIBHZ-UHFFFAOYSA-N 1 0 342.462 4.327 50 30 EIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1ccccc1C ZINC000036104694 518718836 /nfs/dbraw/zinc/71/88/36/518718836.db2.gz NYDKUICPIBDBAV-OAQYLSRUSA-N 1 0 327.443 4.463 50 30 EIEARO O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc2ccccc2c1 ZINC000005740203 527195089 /nfs/dbraw/zinc/19/50/89/527195089.db2.gz MJCYYYHJQPUPOS-UHFFFAOYSA-N 1 0 343.381 4.211 50 30 EIEARO CCCCCCCCCCCCCCC[C@H]1[C@H]([NH3+])C(=O)N(C)N1C ZINC000100814473 563982764 /nfs/dbraw/zinc/98/27/64/563982764.db2.gz MLOYETIONQWLDL-OALUTQOASA-N 1 0 339.568 4.482 50 30 EIEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1ccccc1 ZINC000000268290 563989995 /nfs/dbraw/zinc/98/99/95/563989995.db2.gz IJGDQKQVVLMCTG-UEIJICEPSA-N 1 0 342.489 4.259 50 30 EIEARO Cc1ccccc1[C@H]1CCC[N@@H+]1CC(=O)N(CCC#N)c1ccccc1 ZINC000048286745 564030491 /nfs/dbraw/zinc/03/04/91/564030491.db2.gz PBPAUXMBWOBGHN-OAQYLSRUSA-N 1 0 347.462 4.079 50 30 EIEARO Cc1cc2ccccc2[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000003130459 564051553 /nfs/dbraw/zinc/05/15/53/564051553.db2.gz MHSUUXMGKOVIKR-UHFFFAOYSA-N 1 0 341.228 4.081 50 30 EIEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1cccc(C)c1 ZINC000036095333 564095931 /nfs/dbraw/zinc/09/59/31/564095931.db2.gz NDIBUZGWGFCPSJ-NRFANRHFSA-N 1 0 339.479 4.333 50 30 EIEARO CN1c2ccccc2C(C)(C)C1=CC=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000245266199 1031033280 /nfs/dbraw/zinc/03/32/80/1031033280.db2.gz JDXDUQJTANXNCY-IEDONRECSA-N 1 0 336.395 4.304 50 30 EIEARO C[C@@H]1CCC[N@@H+]1CC[C@@H]1Cc2cc(-c3ccc(C#N)cc3)ccc2O1 ZINC000032831365 1045091355 /nfs/dbraw/zinc/09/13/55/1045091355.db2.gz MLKLMMHXAFOMLR-IIBYNOLFSA-N 1 0 332.447 4.403 50 30 EIEARO C=CC[N+](C)(C)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000067192405 215121290 /nfs/dbraw/zinc/12/12/90/215121290.db2.gz SPNWJQMUIZZQND-JOCHJYFZSA-N 1 0 326.504 4.110 50 30 EIEARO COc1ccc(C(=O)[C@@H](C)[n+]2cccc3ccc4cccnc4c32)cc1 ZINC000001738490 209788954 /nfs/dbraw/zinc/78/89/54/209788954.db2.gz UHXJCGZTQUXENX-OAHLLOKOSA-N 1 0 343.406 4.128 50 30 EIEARO Cc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000036396151 213096976 /nfs/dbraw/zinc/09/69/76/213096976.db2.gz AAJDVEFRWUBMQJ-NRFANRHFSA-N 1 0 347.462 4.079 50 30 EIEARO COc1ccc([C@@H](C#Cc2ccccc2)C[NH3+])cc1OC1CCCC1 ZINC000071863878 215893084 /nfs/dbraw/zinc/89/30/84/215893084.db2.gz AFVBSOVZQVUCKZ-IBGZPJMESA-N 1 0 335.447 4.111 50 30 EIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(OC)cc1 ZINC000036102182 518719521 /nfs/dbraw/zinc/71/95/21/518719521.db2.gz CDZTWZFZFVVJKZ-HXUWFJFHSA-N 1 0 325.452 4.025 50 30 EIEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc4ccccc4c3)cn2)cc1 ZINC000005794934 525739906 /nfs/dbraw/zinc/73/99/06/525739906.db2.gz FBJFXARWWCPTOS-UHFFFAOYSA-N 1 0 339.418 4.381 50 30 EIEARO Cc1ccc(-c2nc(CSC(=[NH2+])NCc3ccccc3)cs2)o1 ZINC000030515905 525815164 /nfs/dbraw/zinc/81/51/64/525815164.db2.gz XTVDARUUHHDPIQ-UHFFFAOYSA-N 1 0 343.477 4.460 50 30 EIEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccc2ccccc21 ZINC000004690333 526813703 /nfs/dbraw/zinc/81/37/03/526813703.db2.gz PDIPALLOXOFUBU-UHFFFAOYSA-N 1 0 338.794 4.165 50 30 EIEARO Cc1ccccc1[C@@H]1CCC[N@@H+]1CC(=O)N(CCC#N)c1ccccc1 ZINC000048286743 564030473 /nfs/dbraw/zinc/03/04/73/564030473.db2.gz PBPAUXMBWOBGHN-NRFANRHFSA-N 1 0 347.462 4.079 50 30 EIEARO O[C@](CC#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1 ZINC000001827541 564074751 /nfs/dbraw/zinc/07/47/51/564074751.db2.gz JMKGTANZMBGADG-JOCHJYFZSA-N 1 0 325.496 4.334 50 30 EIEARO N#CCCC[NH+]1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 ZINC000089768336 564113654 /nfs/dbraw/zinc/11/36/54/564113654.db2.gz ASKSXCBFQWOWAG-UHFFFAOYSA-N 1 0 327.255 4.278 50 30 EIEARO COc1ccc2occ(C(=O)c3ccc([NH+]=C(C)N(C)C)cc3)c2c1 ZINC000252595283 564121120 /nfs/dbraw/zinc/12/11/20/564121120.db2.gz BYZWMYYLFILXPP-UHFFFAOYSA-N 1 0 336.391 4.284 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCCCC4)[C@H]3C[C@H]12 ZINC000012882915 564135660 /nfs/dbraw/zinc/13/56/60/564135660.db2.gz HGUYEXNOAZEXIV-TWHPPBISSA-N 1 0 331.500 4.177 50 30 biogenic EIEARO Cc1c(NC(=O)[C@H]2C[C@]23CC[NH2+]C3)cccc1C(=O)Nc1ccccc1 ZINC000328587777 564136528 /nfs/dbraw/zinc/13/65/28/564136528.db2.gz HVVKTRQVUFGEKQ-UTKZUKDTSA-N 1 0 349.434 4.219 50 30 EIEARO C[C@@H]([NH2+][C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000028351960 564150973 /nfs/dbraw/zinc/15/09/73/564150973.db2.gz JIGKXDUESWFGJY-JKSUJKDBSA-N 1 0 343.430 4.389 50 30 EIEARO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc2ccccc2c1 ZINC000028351976 564150992 /nfs/dbraw/zinc/15/09/92/564150992.db2.gz JIGKXDUESWFGJY-CVEARBPZSA-N 1 0 343.430 4.389 50 30 EIEARO CCCc1cc(NCC[NH+](CC)CC)n2c3ccccc3nc2c1C#N ZINC000000409563 1056024806 /nfs/dbraw/zinc/02/48/06/1056024806.db2.gz KHAYRMMAKCQSQI-UHFFFAOYSA-N 1 0 349.482 4.065 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]C4CCCCC4)[C@H]3C[C@@H]12 ZINC000004028793 210102646 /nfs/dbraw/zinc/10/26/46/210102646.db2.gz BLORDSDBDWOJGA-GQUPQBGVSA-N 1 0 331.500 4.223 50 30 biogenic EIEARO C=CC[N+](C)(C)CC#CC[C@](O)(c1ccccc1)C1CCCCC1 ZINC000067192407 215121920 /nfs/dbraw/zinc/12/19/20/215121920.db2.gz SPNWJQMUIZZQND-QFIPXVFZSA-N 1 0 326.504 4.110 50 30 EIEARO CCCC[N@@H+]1CCc2nc[nH]c2[C@@H]1c1ccc(-c2ccccc2C#N)o1 ZINC000072423237 216211261 /nfs/dbraw/zinc/21/12/61/216211261.db2.gz UXZRUSJTFIPGEX-NRFANRHFSA-N 1 0 346.434 4.289 50 30 EIEARO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1c[nH]nc1-c1ccc(OC)c(F)c1 ZINC000019772740 212064808 /nfs/dbraw/zinc/06/48/08/212064808.db2.gz SGZDOWFVTSVKGL-RHSMWYFYSA-N 1 0 341.430 4.320 50 30 EIEARO Fc1ccccc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019772977 212064558 /nfs/dbraw/zinc/06/45/58/212064558.db2.gz XWTLQJOAIDMEFS-LFVJCYFKSA-N 1 0 347.437 4.131 50 30 EIEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)CC1 ZINC000004987599 210351499 /nfs/dbraw/zinc/35/14/99/210351499.db2.gz LBURCMZXGXUKNQ-QGZVFWFLSA-N 1 0 327.468 4.365 50 30 EIEARO Cc1cc(C)nc(N=NC2=CC([NH+]3CCCCC3)CC(C)(C)C2)n1 ZINC000261164425 257998017 /nfs/dbraw/zinc/99/80/17/257998017.db2.gz RNJRMXNHUISSOO-UHFFFAOYSA-N 1 0 327.476 4.051 50 30 EIEARO C=CC[n+]1ccc(COC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000000480186 519121414 /nfs/dbraw/zinc/12/14/14/519121414.db2.gz BSBWCTMDJDFYOV-UHFFFAOYSA-O 1 0 338.214 4.216 50 30 EIEARO CCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2C[N@@H+](C)CC[C@H]21 ZINC000029748585 519963501 /nfs/dbraw/zinc/96/35/01/519963501.db2.gz CHHJWGCLCMHHJB-UYAOXDASSA-N 1 0 328.500 4.490 50 30 EIEARO CCCCCCCCCCOC(=O)C[n+]1c(C)n(C)c2ccccc21 ZINC000042682020 520020194 /nfs/dbraw/zinc/02/01/94/520020194.db2.gz CYCOCAHZDMKJFR-UHFFFAOYSA-N 1 0 345.507 4.458 50 30 EIEARO ClC1=C(/C=N/OCC[NH+]2CCCCCC2)CCc2ccccc21 ZINC000043761451 526924572 /nfs/dbraw/zinc/92/45/72/526924572.db2.gz MQJVGDJEZNLAHV-RCCKNPSSSA-N 1 0 332.875 4.461 50 30 EIEARO O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1cccc2ccccc21 ZINC000005739888 527195703 /nfs/dbraw/zinc/19/57/03/527195703.db2.gz CBJSTPXWIXVNTI-UHFFFAOYSA-N 1 0 343.381 4.211 50 30 EIEARO C[NH+]1CCN(c2ccccc2/C=N/c2ccc(C(C)(C)C)cc2)CC1 ZINC000000112666 563230506 /nfs/dbraw/zinc/23/05/06/563230506.db2.gz FRKSEMZCHDLTLM-HAVVHWLPSA-N 1 0 335.495 4.487 50 30 EIEARO C(/C=C\c1ccco1)=N\N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012360363 563658736 /nfs/dbraw/zinc/65/87/36/563658736.db2.gz GCWSUXUUONKCKR-YZIXTFEKSA-N 1 0 345.446 4.250 50 30 EIEARO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)cc1 ZINC000004535922 563760191 /nfs/dbraw/zinc/76/01/91/563760191.db2.gz XWDWWYWNSNLOIA-UHFFFAOYSA-N 1 0 344.842 4.309 50 30 EIEARO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CCCCC#N)OCCO3 ZINC000060332667 563930728 /nfs/dbraw/zinc/93/07/28/563930728.db2.gz GNWDBEPNQDGHPF-INIZCTEOSA-N 1 0 340.467 4.340 50 30 EIEARO CC#CCCCC[N@@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000097162428 563968458 /nfs/dbraw/zinc/96/84/58/563968458.db2.gz WJEXMQGJVLJMDU-IAGOWNOFSA-N 1 0 325.374 4.007 50 30 EIEARO C=CCOc1ccccc1CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000058165455 564035565 /nfs/dbraw/zinc/03/55/65/564035565.db2.gz QSEQKHZPTNAGFG-UHFFFAOYSA-N 1 0 336.479 4.006 50 30 EIEARO C#CCOc1ccc(Br)cc1C[NH2+]Cc1ccc(C)cc1 ZINC000006787864 564097799 /nfs/dbraw/zinc/09/77/99/564097799.db2.gz PMVUCHGTGLXRNS-UHFFFAOYSA-N 1 0 344.252 4.059 50 30 EIEARO CC[C@](C)(/N=C\c1ccccc1)c1nnnn1-c1c(C)cccc1C ZINC000013133342 564103665 /nfs/dbraw/zinc/10/36/65/564103665.db2.gz KQLPPPSGJPIUOT-RUAJRXAUSA-N 1 0 333.439 4.023 50 30 EIEARO C=CC[N@@H+]1CCC[C@H]2[C@H]3CC[C@H]([C@@H]4c5[nH]c6ccccc6c5CCN34)[C@H]21 ZINC000002159771 564119586 /nfs/dbraw/zinc/11/95/86/564119586.db2.gz CTTKCTJSIDQCGZ-SWCJPYALSA-N 1 0 347.506 4.126 50 30 biogenic EIEARO CC[NH+]1CCN(c2ccc(N=Cc3c[nH]c4ccccc34)cc2)CC1 ZINC000252616990 564122144 /nfs/dbraw/zinc/12/21/44/564122144.db2.gz KKAAUNLYGANGDD-UHFFFAOYSA-N 1 0 332.451 4.060 50 30 EIEARO C=C(C)COc1cccc(C[NH2+][C@@H](C)c2c(C)nn(CC)c2C)c1 ZINC000055284384 214302249 /nfs/dbraw/zinc/30/22/49/214302249.db2.gz ZZVJVWZZWUKIMZ-HNNXBMFYSA-N 1 0 327.472 4.326 50 30 EIEARO C=CC[N@@H+](Cc1ccc(OCC)c(CO)c1)Cc1ccccc1C ZINC000055393499 214318744 /nfs/dbraw/zinc/31/87/44/214318744.db2.gz ZPLUFSOZWBYWCO-UHFFFAOYSA-N 1 0 325.452 4.074 50 30 EIEARO C=CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)Cc1ccccc1C ZINC000055402189 214320550 /nfs/dbraw/zinc/32/05/50/214320550.db2.gz HBICABUKLWDNMD-UHFFFAOYSA-N 1 0 339.504 4.367 50 30 EIEARO Cc1ccccc1-c1nc(C#N)c(NC[C@H](c2ccccc2)[NH+](C)C)o1 ZINC000072238479 216077340 /nfs/dbraw/zinc/07/73/40/216077340.db2.gz GIXJOUZTVRWPEN-LJQANCHMSA-N 1 0 346.434 4.237 50 30 EIEARO Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 ZINC000012470555 211390806 /nfs/dbraw/zinc/39/08/06/211390806.db2.gz VIRLFYAIXYKOCM-UHFFFAOYSA-N 1 0 345.466 4.360 50 30 EIEARO C[C@@H]1SCC[N@H+](CCCC2(C#N)CCOCC2)[C@H]1c1ccccc1 ZINC000282086365 257938549 /nfs/dbraw/zinc/93/85/49/257938549.db2.gz UWKOSPQMEPJQNK-PKOBYXMFSA-N 1 0 344.524 4.266 50 30 EIEARO C[C@@H]1CC(C)(C)C[C@@](CO)([NH2+]Cc2cccc(OCCCC#N)c2)C1 ZINC000237481330 257944945 /nfs/dbraw/zinc/94/49/45/257944945.db2.gz NXBLESLZCZSXQY-UTKZUKDTSA-N 1 0 344.499 4.036 50 30 EIEARO Cc1ccsc1C[N@H+](Cc1ccc(C#CCO)s1)C1CCCC1 ZINC000055344280 525840958 /nfs/dbraw/zinc/84/09/58/525840958.db2.gz BIROEZPJVBNTIY-UHFFFAOYSA-N 1 0 345.533 4.407 50 30 EIEARO Cc1c(-c2ccccc2)n(CC(=O)c2ccccc2)c2cccc[n+]12 ZINC000002911768 563463103 /nfs/dbraw/zinc/46/31/03/563463103.db2.gz DWOQZJFZBXRDLX-UHFFFAOYSA-N 1 0 327.407 4.085 50 30 EIEARO Cc1ccccc1[C@@](C#N)(CCC[NH2+]CCNc1ccco1)C(C)C ZINC000005885605 563553337 /nfs/dbraw/zinc/55/33/37/563553337.db2.gz ZKIXUCJACXZPPY-OAQYLSRUSA-N 1 0 339.483 4.487 50 30 EIEARO COc1ccc(/C=C/C(=O)c2c(C)[nH+]c3ccccc3c2N)c(OC)c1 ZINC000018222836 563851261 /nfs/dbraw/zinc/85/12/61/563851261.db2.gz POUKDSXAFBKEIT-PKNBQFBNSA-N 1 0 348.402 4.039 50 30 EIEARO CC(C)(C(=O)c1ccccc1)[N+](=O)Cc1ccc(Br)cc1 ZINC000002865190 563917807 /nfs/dbraw/zinc/91/78/07/563917807.db2.gz RXUVMSRPWIFXSX-UNOMPAQXSA-N 1 0 346.224 4.040 50 30 EIEARO C/C(Cl)=C/C[N+]1(CC#Cc2cccc3ccccc23)CCOCC1 ZINC000000353232 563991590 /nfs/dbraw/zinc/99/15/90/563991590.db2.gz BTVIVARCTBQDLL-WQRHYEAKSA-N 1 0 340.874 4.181 50 30 EIEARO CCC(C)(CC)[C@@](O)(C#CC[N+]1(C)CCCCC1)c1ccccc1 ZINC000002286396 564003806 /nfs/dbraw/zinc/00/38/06/564003806.db2.gz ZAWHMNZRTCZRQX-JOCHJYFZSA-N 1 0 328.520 4.334 50 30 EIEARO CC1(C)Cc2c(C#N)c(NC(=O)c3cccs3)sc2C(C)(C)[NH2+]1 ZINC000000572895 564023900 /nfs/dbraw/zinc/02/39/00/564023900.db2.gz QYELWOTYSGYDOU-UHFFFAOYSA-N 1 0 345.493 4.093 50 30 EIEARO C[C@H]1CCC[C@H](C)[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000096194472 564066535 /nfs/dbraw/zinc/06/65/35/564066535.db2.gz KPKZOZWJISONAI-PMACEKPBSA-N 1 0 333.475 4.189 50 30 EIEARO C[C@H]1CCCC[N@@H+]1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000016338580 564082074 /nfs/dbraw/zinc/08/20/74/564082074.db2.gz WUFGSBIPYGSCHE-AWEZNQCLSA-N 1 0 345.512 4.092 50 30 EIEARO C=CCc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000002822501 564116948 /nfs/dbraw/zinc/11/69/48/564116948.db2.gz IYPCCJHKDZPMTL-OALUTQOASA-N 1 0 331.500 4.097 50 30 EIEARO CCCc1cc(Nc2cc[nH+]cc2)n2c3ccccc3nc2c1C#N ZINC000000521620 564133359 /nfs/dbraw/zinc/13/33/59/564133359.db2.gz SJISEAXGGIVPQY-UHFFFAOYSA-N 1 0 327.391 4.450 50 30 EIEARO C[C@@H]([NH2+][C@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N ZINC000057347545 564153622 /nfs/dbraw/zinc/15/36/22/564153622.db2.gz GIJKVSKWOBCCHS-ZIAGYGMSSA-N 1 0 349.459 4.451 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCCCC4)[C@H]3C[C@H]12 ZINC000004084922 210115755 /nfs/dbraw/zinc/11/57/55/210115755.db2.gz HGUYEXNOAZEXIV-DRJBRKBZSA-N 1 0 331.500 4.177 50 30 biogenic EIEARO CCCC[N+](C)(C)CCC#CC(O)(c1ccccc1)c1ccccc1 ZINC000067192398 215121896 /nfs/dbraw/zinc/12/18/96/215121896.db2.gz VMIUFKYJYSQHKM-UHFFFAOYSA-N 1 0 336.499 4.193 50 30 EIEARO OC1(CC#CC[NH+]2CCCCCC2)c2ccccc2-c2ccccc21 ZINC000002269866 209836051 /nfs/dbraw/zinc/83/60/51/209836051.db2.gz AZWAFVIPSIWYBP-UHFFFAOYSA-N 1 0 331.459 4.172 50 30 EIEARO C[N+](C)(CC#CC(O)(c1ccccc1)c1ccccc1)C1CCCCC1 ZINC000004956792 210339271 /nfs/dbraw/zinc/33/92/71/210339271.db2.gz NWBOCJWMUBPWPC-UHFFFAOYSA-N 1 0 348.510 4.335 50 30 EIEARO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccc2ccccc2c1 ZINC000007785836 258053297 /nfs/dbraw/zinc/05/32/97/258053297.db2.gz FNSALFZCCRNVFO-INIZCTEOSA-N 1 0 343.430 4.170 50 30 EIEARO C=C(C)COc1cccc(C[NH2+]Cc2ccc3c(c2)OCCCO3)c1 ZINC000055369342 518619083 /nfs/dbraw/zinc/61/90/83/518619083.db2.gz VUNNLPPYVUXESK-UHFFFAOYSA-N 1 0 339.435 4.093 50 30 EIEARO CCCCCCCCCC[N+](C)(C)CN1C(=O)c2ccccc2C1=O ZINC000003130428 520025033 /nfs/dbraw/zinc/02/50/33/520025033.db2.gz AGJJZXCYKFDCRO-UHFFFAOYSA-N 1 0 345.507 4.457 50 30 EIEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc2ccccc2c1 ZINC000005905716 527195248 /nfs/dbraw/zinc/19/52/48/527195248.db2.gz DFCXDWLLODHSFA-UHFFFAOYSA-N 1 0 331.420 4.134 50 30 EIEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccccc3)sc2C(C)(C)[NH2+]1 ZINC000000180761 563987847 /nfs/dbraw/zinc/98/78/47/563987847.db2.gz BOLPMQJAARAPCM-UHFFFAOYSA-N 1 0 339.464 4.031 50 30 EIEARO COc1ccc(Oc2ccc(C[NH2+]Cc3cccc(C#N)c3)cn2)cc1 ZINC000047719830 564029663 /nfs/dbraw/zinc/02/96/63/564029663.db2.gz DABPPNVUIMKJNP-UHFFFAOYSA-N 1 0 345.402 4.044 50 30 EIEARO CC1([C@@](O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1 ZINC000001252172 564062737 /nfs/dbraw/zinc/06/27/37/564062737.db2.gz SREZLEGEUBEVGK-JOCHJYFZSA-N 1 0 326.504 4.088 50 30 EIEARO C=CC[N@@H+](C)Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 ZINC000065455204 564066790 /nfs/dbraw/zinc/06/67/90/564066790.db2.gz ZGFUYJMDLIXNBD-UHFFFAOYSA-N 1 0 331.419 4.105 50 30 EIEARO COc1ccc(C(=O)[C@H](C)[n+]2cccc3ccc4cccnc4c32)cc1 ZINC000001738485 564084856 /nfs/dbraw/zinc/08/48/56/564084856.db2.gz UHXJCGZTQUXENX-HNNXBMFYSA-N 1 0 343.406 4.128 50 30 EIEARO C[C@@H](c1ccc(-c2ccc(C#N)c(Cl)c2)cc1)[NH+]1CCOCC1 ZINC000426545179 564135076 /nfs/dbraw/zinc/13/50/76/564135076.db2.gz YFMWMYALSRJGKT-AWEZNQCLSA-N 1 0 326.827 4.272 50 30 EIEARO Cc1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)[NH+](C)C)cc1 ZINC000028251196 564150871 /nfs/dbraw/zinc/15/08/71/564150871.db2.gz JTNPQRSLBFIIHI-IBGZPJMESA-N 1 0 346.434 4.237 50 30 EIEARO Cc1ccccc1NC(=S)N(CC[NH+](C)C)[C@@H](C)c1ccco1 ZINC000008683068 564166277 /nfs/dbraw/zinc/16/62/77/564166277.db2.gz RGDGFSNCXLJGBT-HNNXBMFYSA-N 1 0 331.485 4.130 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccc4)[C@H]3C[C@@H]12 ZINC000027436594 568422275 /nfs/dbraw/zinc/42/22/75/568422275.db2.gz MJVYKYYKLLTUEQ-VRRLNDPFSA-N 1 0 339.479 4.090 50 30 biogenic EIEARO Cc1cnc(C2CCC2)n1C[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000575547514 1030436364 /nfs/dbraw/zinc/43/63/64/1030436364.db2.gz GTQICZQEFSXXEP-FQEVSTJZSA-N 1 0 348.494 4.243 50 30 EIEARO Cc1cnc(C[C@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1C(C)C ZINC000169791971 1036341836 /nfs/dbraw/zinc/34/18/36/1036341836.db2.gz VVNKNXSHCOIXHU-HXUWFJFHSA-N 1 0 336.483 4.099 50 30 EIEARO Cc1ccccc1C[N@@H+](Cc1cc(C#CCO)cs1)CC(C)C ZINC000055053910 214268425 /nfs/dbraw/zinc/26/84/25/214268425.db2.gz ISFSBDLTNKRQDF-UHFFFAOYSA-N 1 0 327.493 4.059 50 30 EIEARO C=CCN(Cc1ccc(F)cc1)C(=O)c1ccc([C@@H]2CCC[NH2+]2)s1 ZINC000055324927 214306261 /nfs/dbraw/zinc/30/62/61/214306261.db2.gz SKCYZQPHVDCFCG-INIZCTEOSA-N 1 0 344.455 4.140 50 30 EIEARO C=CCOc1c(Br)cc(C[NH2+]C(C)(C)C)cc1OCC ZINC000004670814 210242272 /nfs/dbraw/zinc/24/22/72/210242272.db2.gz FCRTUKVAWZKWHK-UHFFFAOYSA-N 1 0 342.277 4.301 50 30 EIEARO CCCC[N@@H+]1CCc2nc[nH]c2[C@H]1c1ccc(-c2ccccc2C#N)o1 ZINC000072423238 216211194 /nfs/dbraw/zinc/21/11/94/216211194.db2.gz UXZRUSJTFIPGEX-OAQYLSRUSA-N 1 0 346.434 4.289 50 30 EIEARO C=CCOc1ccc(C[NH2+][C@H](C)c2c(C)nn(C)c2C)cc1Cl ZINC000078553121 217075071 /nfs/dbraw/zinc/07/50/71/217075071.db2.gz ZSZNUWLYTDRZQF-GFCCVEGCSA-N 1 0 333.863 4.106 50 30 EIEARO C#CCOc1c(Cl)cc(C[NH2+][C@@H](C)c2cccs2)cc1OC ZINC000022778670 518317491 /nfs/dbraw/zinc/31/74/91/518317491.db2.gz STYAMFZGECTTFA-LBPRGKRZSA-N 1 0 335.856 4.273 50 30 EIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccccc1OC ZINC000036102787 518719433 /nfs/dbraw/zinc/71/94/33/518719433.db2.gz MBFGOEZBWLQPLQ-HXUWFJFHSA-N 1 0 325.452 4.025 50 30 EIEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)Cc1ccc(F)cc1 ZINC000036101984 518726630 /nfs/dbraw/zinc/72/66/30/518726630.db2.gz DYGGEQUFACWLNT-NRFANRHFSA-N 1 0 327.443 4.463 50 30 EIEARO CCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2C[N@@H+](C)CC[C@@H]21 ZINC000029748587 519962774 /nfs/dbraw/zinc/96/27/74/519962774.db2.gz CHHJWGCLCMHHJB-QUCCMNQESA-N 1 0 328.500 4.490 50 30 EIEARO Cc1ccccc1-c1cc[n+](CC(=O)c2ccc3ccccc3c2)cn1 ZINC000006319284 525003614 /nfs/dbraw/zinc/00/36/14/525003614.db2.gz UWGMVDUZQJVDJU-UHFFFAOYSA-N 1 0 339.418 4.381 50 30 EIEARO Cc1ccccc1C(=O)ONC(=[NH2+])CCSc1ccc(Cl)cc1 ZINC000004389471 525066639 /nfs/dbraw/zinc/06/66/39/525066639.db2.gz UCIZQSJMYSVLDI-UHFFFAOYSA-N 1 0 348.855 4.260 50 30 EIEARO O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1cccs1 ZINC000002529444 563439685 /nfs/dbraw/zinc/43/96/85/563439685.db2.gz OHZWLROGGOCRKL-UHFFFAOYSA-N 1 0 331.420 4.134 50 30 EIEARO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CCCCC#N)OCCO3 ZINC000060332666 563930822 /nfs/dbraw/zinc/93/08/22/563930822.db2.gz GNWDBEPNQDGHPF-MRXNPFEDSA-N 1 0 340.467 4.340 50 30 EIEARO C=CC[NH2+]CCCCOc1c(Cl)cc(C)cc1Br ZINC000003003560 564043835 /nfs/dbraw/zinc/04/38/35/564043835.db2.gz XVNXIWCJMKTTBR-UHFFFAOYSA-N 1 0 332.669 4.346 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@@H]4C)[C@H]3C[C@@H]12 ZINC000252693509 564124946 /nfs/dbraw/zinc/12/49/46/564124946.db2.gz DLJKJOVMBJSDEP-WKOMVXTHSA-N 1 0 331.500 4.175 50 30 EIEARO CC[NH+](CC)CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C ZINC000004028341 210103583 /nfs/dbraw/zinc/10/35/83/210103583.db2.gz DOIWRONTGHFXHW-KAGYGMCKSA-N 1 0 341.495 4.429 50 30 biogenic EIEARO CC(C)(C)[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1cccs1 ZINC000040155750 213274413 /nfs/dbraw/zinc/27/44/13/213274413.db2.gz VMZNFXMAKHZMMF-OAHLLOKOSA-N 1 0 347.509 4.387 50 30 EIEARO CC1(C)Cc2c(C#N)c(/N=C/N3CCCCCC3)sc2C(C)(C)[NH2+]1 ZINC000005033772 210370357 /nfs/dbraw/zinc/37/03/57/210370357.db2.gz RDTAVHSWBUZPEO-FYJGNVAPSA-N 1 0 344.528 4.315 50 30 EIEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1cccs1 ZINC000004785490 210279357 /nfs/dbraw/zinc/27/93/57/210279357.db2.gz OJNUUXQUARQEIT-RQNDZEIBSA-N 1 0 348.518 4.320 50 30 EIEARO C[C@H](NC(NCC1(c2ccccc2)CC1)=[NH+]C1CC1)c1ccccc1 ZINC000072271859 563897632 /nfs/dbraw/zinc/89/76/32/563897632.db2.gz QXOXBNJPBCCHMV-KRWDZBQOSA-N 1 0 333.479 4.177 50 30 EIEARO C=CCC[C@H](C[N@@H+](C)Cc1cccnc1)Oc1ccnc2ccccc21 ZINC000067562473 563903527 /nfs/dbraw/zinc/90/35/27/563903527.db2.gz IACTWDIGALJAKK-LJQANCHMSA-N 1 0 347.462 4.475 50 30 EIEARO C#CCCOc1ccc(C[NH2+][C@H](CC)c2nc3ccccc3[nH]2)cc1 ZINC000072310918 563918214 /nfs/dbraw/zinc/91/82/14/563918214.db2.gz GMIUWWQGMZRAQM-GOSISDBHSA-N 1 0 333.435 4.206 50 30 EIEARO C[N@@H+]1CCC[C@H](CNC(=O)c2ncoc2C2CC2)[C@@H]1c1cccs1 ZINC000328822558 563971525 /nfs/dbraw/zinc/97/15/25/563971525.db2.gz GGLFSJBXCYKAJX-CZUORRHYSA-N 1 0 345.468 4.001 50 30 EIEARO CC1(C)C[N@H+](CCCC2(C#N)CCOCC2)C[C@H]1c1ccccc1 ZINC000242183872 564052104 /nfs/dbraw/zinc/05/21/04/564052104.db2.gz XCQNUMRNGGFSSR-IBGZPJMESA-N 1 0 326.484 4.213 50 30 EIEARO C=CCN1CCC([NH2+][C@@H](c2cccc(C(F)(F)F)c2)C2CC2)CC1 ZINC000091334244 564087509 /nfs/dbraw/zinc/08/75/09/564087509.db2.gz AKOUDCADEQERTM-GOSISDBHSA-N 1 0 338.417 4.397 50 30 EIEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccco1 ZINC000240163614 564088251 /nfs/dbraw/zinc/08/82/51/564088251.db2.gz JCJVJMZYRSYWJE-UHFFFAOYSA-N 1 0 343.430 4.001 50 30 EIEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1cccs1 ZINC000002260887 564125344 /nfs/dbraw/zinc/12/53/44/564125344.db2.gz OJNUUXQUARQEIT-FMNVXAMXSA-N 1 0 348.518 4.320 50 30 EIEARO C[C@H](c1ccc(-c2ccc(C#N)c(Cl)c2)cc1)[NH+]1CCOCC1 ZINC000426545180 564135088 /nfs/dbraw/zinc/13/50/88/564135088.db2.gz YFMWMYALSRJGKT-CQSZACIVSA-N 1 0 326.827 4.272 50 30 EIEARO C[C@@H]1SCC[N@H+](CCCC2(C#N)CCOCC2)[C@@H]1c1ccccc1 ZINC000282086352 564146021 /nfs/dbraw/zinc/14/60/21/564146021.db2.gz UWKOSPQMEPJQNK-HKUYNNGSSA-N 1 0 344.524 4.266 50 30 EIEARO CC[C@H](C)[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)Cc1cccnc1 ZINC000055370658 214313657 /nfs/dbraw/zinc/31/36/57/214313657.db2.gz RPWLVFFFMOUDKP-SFHVURJKSA-N 1 0 336.479 4.005 50 30 EIEARO C[N@H+](CC#CC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1 ZINC000055498003 214326718 /nfs/dbraw/zinc/32/67/18/214326718.db2.gz VPSVAJBVJWMLRH-UHFFFAOYSA-N 1 0 339.438 4.038 50 30 EIEARO N#CC1(c2ccccc2)CC[NH+](Cc2c[nH]nc2-c2ccccc2)CC1 ZINC000216384562 241189611 /nfs/dbraw/zinc/18/96/11/241189611.db2.gz JCBNTCVXDASPBC-UHFFFAOYSA-N 1 0 342.446 4.134 50 30 EIEARO Cc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019849107 212076316 /nfs/dbraw/zinc/07/63/16/212076316.db2.gz ZAFZFHKXBQMQPR-JJIBRWJFSA-N 1 0 343.474 4.300 50 30 EIEARO Cc1nc(NC(=[NH2+])NCc2cccc3ccccc32)nc2ccccc12 ZINC000019808528 212071281 /nfs/dbraw/zinc/07/12/81/212071281.db2.gz QQNHCRQFXIRNQG-UHFFFAOYSA-N 1 0 341.418 4.018 50 30 EIEARO C=CCC1(CC=C)CCC[N@@H+]1Cc1nc(COc2ccccc2)no1 ZINC000011934937 211271387 /nfs/dbraw/zinc/27/13/87/211271387.db2.gz GHTANXIMJKOTOY-UHFFFAOYSA-N 1 0 339.439 4.135 50 30 EIEARO C=CCCC(=O)N(C)CC1CC[NH+](CCc2ccc(Cl)cc2)CC1 ZINC000011711116 518690328 /nfs/dbraw/zinc/69/03/28/518690328.db2.gz NLQQQCTZEAXOFM-UHFFFAOYSA-N 1 0 348.918 4.019 50 30 EIEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc2ccccc2c1 ZINC000004904313 526815034 /nfs/dbraw/zinc/81/50/34/526815034.db2.gz GEWWLRYGMYJUOD-UHFFFAOYSA-N 1 0 338.794 4.165 50 30 EIEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc3ccccc3c2)c1 ZINC000002532650 563439839 /nfs/dbraw/zinc/43/98/39/563439839.db2.gz CKKVHJIKGJDMEH-UHFFFAOYSA-N 1 0 328.391 4.172 50 30 EIEARO CC(N=Nc1nc(-c2ccc(Cl)cc2)cs1)=C1CC=C[C@@H]([NH3+])C1 ZINC000005274512 564002313 /nfs/dbraw/zinc/00/23/13/564002313.db2.gz AZSIUQJQDRIFMQ-ZGFXFUDXSA-N 1 0 344.871 4.465 50 30 EIEARO CCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2C[N@@H+](C)CC[C@@H]21 ZINC000001753154 564087236 /nfs/dbraw/zinc/08/72/36/564087236.db2.gz CHHJWGCLCMHHJB-ICSRJNTNSA-N 1 0 328.500 4.490 50 30 biogenic EIEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1ccccc1F ZINC000036095357 564095936 /nfs/dbraw/zinc/09/59/36/564095936.db2.gz WCPKEWCQXWGQJI-IBGZPJMESA-N 1 0 343.442 4.164 50 30 EIEARO Cc1c(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)cc(C#N)n1C(F)F ZINC000426388137 564135019 /nfs/dbraw/zinc/13/50/19/564135019.db2.gz IHGVLRUJGFCNBG-CYBMUJFWSA-N 1 0 345.393 4.124 50 30 EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CC[N@H+](C)C[C@H]21 ZINC000276359308 564137158 /nfs/dbraw/zinc/13/71/58/564137158.db2.gz AEAQFEJOWLZYSA-VQIMIIECSA-N 1 0 341.499 4.096 50 30 EIEARO N#Cc1ccccc1OCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000002881239 564152913 /nfs/dbraw/zinc/15/29/13/564152913.db2.gz AGIJYYOJJDOYET-UHFFFAOYSA-N 1 0 334.463 4.282 50 30 EIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000004333507 210173466 /nfs/dbraw/zinc/17/34/66/210173466.db2.gz RVBRPHFIWIJKPR-GOSISDBHSA-N 1 0 341.455 4.019 50 30 EIEARO COc1ccc([C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2cc(C#N)n(C)c2C)cc1 ZINC000102261836 219193240 /nfs/dbraw/zinc/19/32/40/219193240.db2.gz HFBWJUSJYJTGFB-FNLKRUPLSA-N 1 0 349.478 4.124 50 30 EIEARO CC[NH+](CC)CCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n21 ZINC000000529084 209649819 /nfs/dbraw/zinc/64/98/19/209649819.db2.gz RZIKUHRVTTWLQD-UHFFFAOYSA-N 1 0 349.482 4.236 50 30 EIEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc(-c3ccc(OC)cc3)o2)C1 ZINC000091973913 218097361 /nfs/dbraw/zinc/09/73/61/218097361.db2.gz PIDNWHBJLWMLPJ-OAQYLSRUSA-N 1 0 341.451 4.106 50 30 EIEARO Cc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)o1 ZINC000009553433 211102019 /nfs/dbraw/zinc/10/20/19/211102019.db2.gz SEYGYRRHMYEAJP-RCCKNPSSSA-N 1 0 336.439 4.174 50 30 EIEARO Cc1nc(-c2ccc(Cl)cc2)nc(SCCC[NH+](C)C)c1C#N ZINC000008992513 211028680 /nfs/dbraw/zinc/02/86/80/211028680.db2.gz VTAYDIKQDIHARG-UHFFFAOYSA-N 1 0 346.887 4.021 50 30 EIEARO N#Cc1c(NC(=O)CC[NH+]2CCCCCC2)sc2c1CCCCC2 ZINC000008390687 210946523 /nfs/dbraw/zinc/94/65/23/210946523.db2.gz PZNMTQLEVBYFEE-UHFFFAOYSA-N 1 0 345.512 4.093 50 30 EIEARO CC(C)[C@H]([NH2+]CC(=O)NCCC#N)c1ccc(C2CCCCC2)cc1 ZINC000022011514 519820609 /nfs/dbraw/zinc/82/06/09/519820609.db2.gz WKPVKDLCYJJORS-NRFANRHFSA-N 1 0 341.499 4.051 50 30 EIEARO Cc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000004916691 525941189 /nfs/dbraw/zinc/94/11/89/525941189.db2.gz JTVTYHKPGQUDEF-UHFFFAOYSA-N 1 0 344.414 4.068 50 30 EIEARO O=C(ON=C1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccccc1)c1ccccc1 ZINC000004363443 526433414 /nfs/dbraw/zinc/43/34/14/526433414.db2.gz WCOADNSFDMGVHH-OYRHEFFESA-N 1 0 348.446 4.417 50 30 EIEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccc2ccccc21 ZINC000006342416 527195623 /nfs/dbraw/zinc/19/56/23/527195623.db2.gz BTEHMAFHAFGKQK-UHFFFAOYSA-N 1 0 331.420 4.134 50 30 EIEARO FC(F)(F)c1cccc(CNC(Nc2ccccc2)=[NH+]C2CC2)c1 ZINC000004091409 527684917 /nfs/dbraw/zinc/68/49/17/527684917.db2.gz BUTNKEBKTRCTPB-UHFFFAOYSA-N 1 0 333.357 4.235 50 30 EIEARO C[NH+]1CCN(c2ccccc2/C=N/c2cc(Cl)cc(Cl)c2)CC1 ZINC000000112631 563230390 /nfs/dbraw/zinc/23/03/90/563230390.db2.gz UNGZTWLLEWSASW-FYJGNVAPSA-N 1 0 348.277 4.496 50 30 EIEARO Cc1cc[n+](CC(=O)c2cccc(Br)c2)c2ccccc12 ZINC000005793397 563550457 /nfs/dbraw/zinc/55/04/57/563550457.db2.gz ZPCMRZYGKCXFNK-UHFFFAOYSA-N 1 0 341.228 4.081 50 30 EIEARO C=CC[NH2+]Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2 ZINC000003149593 563962170 /nfs/dbraw/zinc/96/21/70/563962170.db2.gz FUWIKGGIAMHGKE-UHFFFAOYSA-N 1 0 326.465 4.155 50 30 EIEARO CC#CCCCC[N@@H+]1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000097162429 563968461 /nfs/dbraw/zinc/96/84/61/563968461.db2.gz WJEXMQGJVLJMDU-DLBZAZTESA-N 1 0 325.374 4.007 50 30 EIEARO CCC[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000001810437 564074761 /nfs/dbraw/zinc/07/47/61/564074761.db2.gz YTMYJBWWOOFKCK-UHFFFAOYSA-N 1 0 348.510 4.337 50 30 EIEARO C[C@H]([NH2+][C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000028351964 564151003 /nfs/dbraw/zinc/15/10/03/564151003.db2.gz JIGKXDUESWFGJY-HOTGVXAUSA-N 1 0 343.430 4.389 50 30 EIEARO Clc1ccc(SCC/[NH+]=C2\SC[C@@H]3CCCCN23)cc1 ZINC000013148011 1031489883 /nfs/dbraw/zinc/48/98/83/1031489883.db2.gz YKXSPIBONZEGRT-PERWBAPNSA-N 1 0 326.918 4.389 50 30 EIEARO Cc1cccc[n+]1CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000007613267 1040256352 /nfs/dbraw/zinc/25/63/52/1040256352.db2.gz QLOUXAGPXADHAV-UHFFFAOYSA-O 1 0 331.399 4.337 50 30 EIEARO Cc1cnc(C[C@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)n1C(C)C ZINC000581816444 1060023539 /nfs/dbraw/zinc/02/35/39/1060023539.db2.gz CPAOEZTUVBBJLU-HXUWFJFHSA-N 1 0 336.483 4.099 50 30 EIEARO CCN(CC)c1ccc(/C=[NH+]/CCc2c[nH]c3ccccc23)c(O)c1 ZINC000100188010 219094376 /nfs/dbraw/zinc/09/43/76/219094376.db2.gz DUMVKWAQDGKOQB-HYARGMPZSA-N 1 0 335.451 4.381 50 30 EIEARO C=CCOc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1OC ZINC000004488636 210201729 /nfs/dbraw/zinc/20/17/29/210201729.db2.gz JFONKZGXQXKZSN-UHFFFAOYSA-N 1 0 336.435 4.074 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(C)CC4)[C@H]3C[C@@H]12 ZINC000004026717 210102632 /nfs/dbraw/zinc/10/26/32/210102632.db2.gz BOMYGTQQWNDLEK-GQUPQBGVSA-N 1 0 331.500 4.033 50 30 biogenic EIEARO C[NH+](C)[C@@H](CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 ZINC000078582877 217080348 /nfs/dbraw/zinc/08/03/48/217080348.db2.gz VCLNUGFJAUYNBG-KRWDZBQOSA-N 1 0 333.357 4.292 50 30 EIEARO OCC1(CCCc2ccccc2)CC[NH+](CC#Cc2ccccc2)CC1 ZINC000012454317 211387655 /nfs/dbraw/zinc/38/76/55/211387655.db2.gz SDBCOWAEWYMMNN-UHFFFAOYSA-N 1 0 347.502 4.136 50 30 EIEARO C=CCNC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000002961639 258047066 /nfs/dbraw/zinc/04/70/66/258047066.db2.gz WIDPOHRLLYCPBJ-UHFFFAOYSA-N 1 0 348.490 4.057 50 30 EIEARO C=CCC[C@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1ccccc1C ZINC000036104697 518725687 /nfs/dbraw/zinc/72/56/87/518725687.db2.gz NYDKUICPIBDBAV-NRFANRHFSA-N 1 0 327.443 4.463 50 30 EIEARO Cc1ccc([C@H]2CCC[N@@H+]2CC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000036396152 526010514 /nfs/dbraw/zinc/01/05/14/526010514.db2.gz AAJDVEFRWUBMQJ-OAQYLSRUSA-N 1 0 347.462 4.079 50 30 EIEARO [NH2+]=C(Cc1ccc(Cl)cc1Cl)NOC(=O)CC1CCCCC1 ZINC000004977839 526813682 /nfs/dbraw/zinc/81/36/82/526813682.db2.gz ZZBARHREVGIJHO-UHFFFAOYSA-N 1 0 343.254 4.322 50 30 EIEARO Cc1ccc2c(ccc[n+]2CC(=O)c2cccc(Br)c2)c1 ZINC000006302123 563564505 /nfs/dbraw/zinc/56/45/05/563564505.db2.gz HNFYRVCOJORCDB-UHFFFAOYSA-N 1 0 341.228 4.081 50 30 EIEARO C[C@@H](NC(NCc1cc2ccccc2o1)=[NH+]C1CC1)c1ccccc1 ZINC000072271842 563896159 /nfs/dbraw/zinc/89/61/59/563896159.db2.gz QHNYTPAWPYTKEF-OAHLLOKOSA-N 1 0 333.435 4.392 50 30 EIEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cc[nH+]cc1 ZINC000000083743 563974902 /nfs/dbraw/zinc/97/49/02/563974902.db2.gz PNNUONRYUZRKTD-UHFFFAOYSA-N 1 0 327.391 4.369 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccccc4)[C@H]3C[C@H]12 ZINC000005529917 564005077 /nfs/dbraw/zinc/00/50/77/564005077.db2.gz MJVYKYYKLLTUEQ-CDVBAKLBSA-N 1 0 339.479 4.090 50 30 biogenic EIEARO CC[NH+](CC)CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000252693524 564124966 /nfs/dbraw/zinc/12/49/66/564124966.db2.gz DOIWRONTGHFXHW-SYYKKAFVSA-N 1 0 341.495 4.429 50 30 EIEARO C[NH+](C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1cccs1 ZINC000027793377 564134536 /nfs/dbraw/zinc/13/45/36/564134536.db2.gz NKEXLHZVMGFFPU-LBPRGKRZSA-N 1 0 344.465 4.051 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCCCC4)[C@H]3C[C@@H]12 ZINC000012882908 564135659 /nfs/dbraw/zinc/13/56/59/564135659.db2.gz HGUYEXNOAZEXIV-WVXKDWSHSA-N 1 0 331.500 4.177 50 30 biogenic EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000276359306 564137182 /nfs/dbraw/zinc/13/71/82/564137182.db2.gz AEAQFEJOWLZYSA-QFBILLFUSA-N 1 0 341.499 4.096 50 30 EIEARO N#CCCCC[NH2+][C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 ZINC000096012804 564144723 /nfs/dbraw/zinc/14/47/23/564144723.db2.gz GJUANHNAQGZLBD-LJQANCHMSA-N 1 0 336.414 4.200 50 30 EIEARO C[C@@H]([NH2+][C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N ZINC000057347543 564153637 /nfs/dbraw/zinc/15/36/37/564153637.db2.gz GIJKVSKWOBCCHS-UONOGXRCSA-N 1 0 349.459 4.451 50 30 EIEARO C=CC[N@H+](Cc1cccc(Cn2cccn2)c1)Cc1cccc(OC)c1 ZINC000055342742 214310400 /nfs/dbraw/zinc/31/04/00/214310400.db2.gz KRZVPTFCAHXZGD-UHFFFAOYSA-N 1 0 347.462 4.128 50 30 EIEARO Fc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000019849127 212076768 /nfs/dbraw/zinc/07/67/68/212076768.db2.gz YRWYPYMTJDCMDF-LFVJCYFKSA-N 1 0 347.437 4.131 50 30 EIEARO N#Cc1ccc(C[NH2+]C2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000078665149 217097791 /nfs/dbraw/zinc/09/77/91/217097791.db2.gz HSYHUTKDCWWJOS-UHFFFAOYSA-N 1 0 326.827 4.007 50 30 EIEARO C=C(C)CC[C@H](C)[NH+]1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 ZINC000012051383 211283315 /nfs/dbraw/zinc/28/33/15/211283315.db2.gz HOIFSOWXSZDJKV-INIZCTEOSA-N 1 0 346.519 4.249 50 30 EIEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(C)cc1 ZINC000004785725 210279011 /nfs/dbraw/zinc/27/90/11/210279011.db2.gz UIVKREYYAJILTF-CCRNYGKSSA-N 1 0 336.526 4.163 50 30 EIEARO C#C[C@]1(O)[C@@H]2CCC[C@@]23[C@@H]1[C@H](c1ccccc1)[N@@H+](C)[C@H]3c1ccccc1 ZINC000245240501 258005446 /nfs/dbraw/zinc/00/54/46/258005446.db2.gz XRCHLKKSTVBVGS-CKOZHMEPSA-N 1 0 343.470 4.195 50 30 EIEARO C=CCn1cc(C[NH2+]C(C)(C)CNc2cccc(Cl)c2)c(C)n1 ZINC000055042501 258014854 /nfs/dbraw/zinc/01/48/54/258014854.db2.gz WSRWXSDSEHYLSR-UHFFFAOYSA-N 1 0 332.879 4.011 50 30 EIEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)Cc1ccc(F)cc1 ZINC000036101982 518718138 /nfs/dbraw/zinc/71/81/38/518718138.db2.gz DYGGEQUFACWLNT-OAQYLSRUSA-N 1 0 327.443 4.463 50 30 EIEARO COc1ccc(C(=O)C[n+]2ccc(C=Cc3ccccc3)cc2)cc1 ZINC000002684340 563445873 /nfs/dbraw/zinc/44/58/73/563445873.db2.gz ARSNUBYPXZYATR-BQYQJAHWSA-N 1 0 330.407 4.036 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccccc4)[C@H]3C[C@@H]12 ZINC000005529911 564005097 /nfs/dbraw/zinc/00/50/97/564005097.db2.gz MJVYKYYKLLTUEQ-OUUKCGNVSA-N 1 0 339.479 4.090 50 30 biogenic EIEARO c1ccc2sc(N=NC3CC[NH+](C4CCCCC4)CC3)nc2c1 ZINC000063352876 564057257 /nfs/dbraw/zinc/05/72/57/564057257.db2.gz XDEOVPGSPRQZPC-UHFFFAOYSA-N 1 0 328.485 4.493 50 30 EIEARO C=CC[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2cccc(C)c2)C1 ZINC000007992839 564072235 /nfs/dbraw/zinc/07/22/35/564072235.db2.gz HLNOXCRCYMOMLA-KRWDZBQOSA-N 1 0 343.854 4.236 50 30 in-vitro EIEARO C=CC[N@H+](Cc1ccccc1)[C@H]1CCCC[C@@]1(O)C#Cc1ccccc1 ZINC000536553484 564091410 /nfs/dbraw/zinc/09/14/10/564091410.db2.gz HMQTXYVRFVWHHV-BJKOFHAPSA-N 1 0 345.486 4.400 50 30 EIEARO CC#CCCCC[N@@H+]1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000253370798 564130377 /nfs/dbraw/zinc/13/03/77/564130377.db2.gz WJEXMQGJVLJMDU-SJORKVTESA-N 1 0 325.374 4.007 50 30 EIEARO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+]3CCCC3)CC[C@H]21 ZINC000012659566 564135442 /nfs/dbraw/zinc/13/54/42/564135442.db2.gz JBOGVOUBSNYXLL-CBQOVEMMSA-N 1 0 339.479 4.183 50 30 biogenic EIEARO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1sccc1C#N)c1ccc2ccccc2c1 ZINC000057347538 564153635 /nfs/dbraw/zinc/15/36/35/564153635.db2.gz GIJKVSKWOBCCHS-KGLIPLIRSA-N 1 0 349.459 4.451 50 30 EIEARO CC[C@@H](C)[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)Cc1cccnc1 ZINC000055370655 214313788 /nfs/dbraw/zinc/31/37/88/214313788.db2.gz RPWLVFFFMOUDKP-GOSISDBHSA-N 1 0 336.479 4.005 50 30 EIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3cccc(OC)c3)CC2)CC1 ZINC000004007653 210098418 /nfs/dbraw/zinc/09/84/18/210098418.db2.gz XOLJCLZBDJQLRN-LJQANCHMSA-N 1 0 326.484 4.120 50 30 EIEARO Cc1ccc([C@H]2C[C@@H](C)CC[N@@H+]2CCCC2(C#N)CCOCC2)o1 ZINC000282105141 257937829 /nfs/dbraw/zinc/93/78/29/257937829.db2.gz WLJWOMPKZJWTHG-FUHWJXTLSA-N 1 0 330.472 4.462 50 30 EIEARO CC(C)[N@@H+](C)C[C@H](C)NC(=O)C=Cc1cc(Br)cs1 ZINC000328596381 258043071 /nfs/dbraw/zinc/04/30/71/258043071.db2.gz LVVZKSSKVIBNNQ-QRGHLMKCSA-N 1 0 345.306 4.209 50 30 EIEARO O=C(NC(Nc1ccccc1)=[NH+]CCc1c[nH]c2ccccc12)C1CC1 ZINC000032943058 258059085 /nfs/dbraw/zinc/05/90/85/258059085.db2.gz NDIRUAVEVFHFCL-UHFFFAOYSA-N 1 0 346.434 4.354 50 30 EIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(F)cc1F ZINC000036104108 518717443 /nfs/dbraw/zinc/71/74/43/518717443.db2.gz PPPSCJUQKRYFQB-LJQANCHMSA-N 1 0 331.406 4.294 50 30 EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CCC[C@H]([NH+](C)C)CC1 ZINC000253428486 519141431 /nfs/dbraw/zinc/14/14/31/519141431.db2.gz APIOHNFMLREQBR-SFHVURJKSA-N 1 0 343.515 4.487 50 30 EIEARO Cc1c(NC(=O)[C@@H]2C[C@@]23CC[NH2+]C3)cccc1C(=O)Nc1ccccc1 ZINC000328587776 525823000 /nfs/dbraw/zinc/82/30/00/525823000.db2.gz HVVKTRQVUFGEKQ-LAUBAEHRSA-N 1 0 349.434 4.219 50 30 EIEARO N#Cc1nc(-c2cccc3ccccc32)oc1NCC[NH+]1CCCCC1 ZINC000000540330 564022451 /nfs/dbraw/zinc/02/24/51/564022451.db2.gz UDFMBOSEYOKVOA-UHFFFAOYSA-N 1 0 346.434 4.264 50 30 aggregator EIEARO CC1(C)C[N@H+](CCCC2(C#N)CCOCC2)C[C@@H]1c1ccccc1 ZINC000242183873 564052107 /nfs/dbraw/zinc/05/21/07/564052107.db2.gz XCQNUMRNGGFSSR-LJQANCHMSA-N 1 0 326.484 4.213 50 30 EIEARO C=CCOC(=O)C[N+](C)(C)Cc1sc(Cl)c(Cl)c1Cl ZINC000001797371 564057761 /nfs/dbraw/zinc/05/77/61/564057761.db2.gz AHUIYUDEJNQQGU-UHFFFAOYSA-N 1 0 343.683 4.014 50 30 EIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1cccc(OC)c1 ZINC000036098287 564095992 /nfs/dbraw/zinc/09/59/92/564095992.db2.gz GNIMTJWLVOVALP-HXUWFJFHSA-N 1 0 325.452 4.025 50 30 EIEARO Cc1c(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)cc(C#N)n1C(F)F ZINC000426388138 564135035 /nfs/dbraw/zinc/13/50/35/564135035.db2.gz IHGVLRUJGFCNBG-ZDUSSCGKSA-N 1 0 345.393 4.124 50 30 EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000276359300 564137167 /nfs/dbraw/zinc/13/71/67/564137167.db2.gz AEAQFEJOWLZYSA-APWZRJJASA-N 1 0 341.499 4.096 50 30 EIEARO C#C[C@]1(O)[C@@H]2CCC[C@@]23[C@@H]1[C@@H](c1ccccc1)[N@@H+](C)[C@H]3c1ccccc1 ZINC000245240503 258005440 /nfs/dbraw/zinc/00/54/40/258005440.db2.gz XRCHLKKSTVBVGS-PPOWDTIZSA-N 1 0 343.470 4.195 50 30 EIEARO O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccccc1 ZINC000005735239 527193859 /nfs/dbraw/zinc/19/38/59/527193859.db2.gz ZXRBQABZGWPKJX-UHFFFAOYSA-N 1 0 325.391 4.072 50 30 EIEARO C=CCC[C@@H](C[N@@H+](C)Cc1cccnc1)Oc1ccnc2ccccc21 ZINC000067562475 563903474 /nfs/dbraw/zinc/90/34/74/563903474.db2.gz IACTWDIGALJAKK-IBGZPJMESA-N 1 0 347.462 4.475 50 30 EIEARO CCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2C[N@@H+](C)CC[C@H]21 ZINC000097956492 563966532 /nfs/dbraw/zinc/96/65/32/563966532.db2.gz CHHJWGCLCMHHJB-AZUAARDMSA-N 1 0 328.500 4.490 50 30 EIEARO C[N@@H+]1CCC[C@H](CNC(=O)c2ncoc2C2CC2)[C@H]1c1cccs1 ZINC000328822550 563971513 /nfs/dbraw/zinc/97/15/13/563971513.db2.gz GGLFSJBXCYKAJX-CJNGLKHVSA-N 1 0 345.468 4.001 50 30 EIEARO C=CC[NH+](CC=C)CC[C@@]1(c2ccccc2)Cc2ccccc2C(=O)O1 ZINC000044123128 564061767 /nfs/dbraw/zinc/06/17/67/564061767.db2.gz GNEUDIXXJFAMDD-QHCPKHFHSA-N 1 0 347.458 4.359 50 30 EIEARO C=CCCC(=O)N(CC)CC1CC[NH+](CCc2ccccc2C)CC1 ZINC000014955108 564074194 /nfs/dbraw/zinc/07/41/94/564074194.db2.gz ZIDDVVUCRKQXOD-UHFFFAOYSA-N 1 0 342.527 4.064 50 30 EIEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3cccc(OC)c3)CC2)CC1 ZINC000000216702 564074552 /nfs/dbraw/zinc/07/45/52/564074552.db2.gz XOLJCLZBDJQLRN-IBGZPJMESA-N 1 0 326.484 4.120 50 30 EIEARO C=CCN1CCC([NH2+][C@H](c2cccc(C(F)(F)F)c2)C2CC2)CC1 ZINC000091334245 564087523 /nfs/dbraw/zinc/08/75/23/564087523.db2.gz AKOUDCADEQERTM-SFHVURJKSA-N 1 0 338.417 4.397 50 30 EIEARO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+]3CCCC3)CC[C@H]21 ZINC000002110267 564118027 /nfs/dbraw/zinc/11/80/27/564118027.db2.gz JBOGVOUBSNYXLL-UZKOGDIHSA-N 1 0 339.479 4.183 50 30 biogenic EIEARO N#Cc1nc(-c2ccccc2)oc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000027562168 564132174 /nfs/dbraw/zinc/13/21/74/564132174.db2.gz GTDUZVSSPVSJQG-KRWDZBQOSA-N 1 0 348.406 4.055 50 30 EIEARO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+]3CCCC3)CC[C@@H]21 ZINC000012659569 564135459 /nfs/dbraw/zinc/13/54/59/564135459.db2.gz JBOGVOUBSNYXLL-VCOUNFBDSA-N 1 0 339.479 4.183 50 30 biogenic EIEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccccc1 ZINC000003212788 564156061 /nfs/dbraw/zinc/15/60/61/564156061.db2.gz XOZBRZSGEZQKOY-UHFFFAOYSA-N 1 0 331.439 4.052 50 30 EIEARO Cc1cccc(NC(=S)N(CC[NH+](C)C)[C@H](C)c2ccco2)c1 ZINC000008683079 564166335 /nfs/dbraw/zinc/16/63/35/564166335.db2.gz QFJSJAQEKKGSTB-OAHLLOKOSA-N 1 0 331.485 4.130 50 30 EIEARO N#Cc1cccc(C[NH2+]Cc2ccc(Oc3cccc(F)c3)nc2)c1 ZINC000071850285 564175983 /nfs/dbraw/zinc/17/59/83/564175983.db2.gz LPBKRACPFHDYCC-UHFFFAOYSA-N 1 0 333.366 4.174 50 30 EIEARO CC[NH+](CC)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N ZINC000002370940 1056806762 /nfs/dbraw/zinc/80/67/62/1056806762.db2.gz FPWLQJAOTVMBAH-UHFFFAOYSA-N 1 0 332.835 4.010 50 30 EIEARO COc1ccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)cc1 ZINC000002381394 209845451 /nfs/dbraw/zinc/84/54/51/209845451.db2.gz CDXIWKSWNMMROQ-UHFFFAOYSA-N 1 0 328.391 4.172 50 30 EIEARO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCCCCC3)cc2)cc1 ZINC000038849882 213228622 /nfs/dbraw/zinc/22/86/22/213228622.db2.gz DUKUKQFMKIDDDI-UHFFFAOYSA-N 1 0 347.462 4.381 50 30 EIEARO COc1ccc(C[N@@H+]2CCCCC[C@@H]2c2c(C)n[nH]c2C)cc1C#N ZINC000095452684 218396552 /nfs/dbraw/zinc/39/65/52/218396552.db2.gz BPPIQEKEIPXBJU-GOSISDBHSA-N 1 0 338.455 4.024 50 30 EIEARO C=C(C)[C@@H]1CC=C(C[N@@H+](C)CCc2ccc(OC)c(OC)c2)CC1 ZINC000004987223 518642690 /nfs/dbraw/zinc/64/26/90/518642690.db2.gz FPJSJQBMZYKOBA-LJQANCHMSA-N 1 0 329.484 4.481 50 30 EIEARO C[C@@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccc(F)c(F)c1 ZINC000025361168 525525252 /nfs/dbraw/zinc/52/52/52/525525252.db2.gz IUJBPITYMYVGGA-CQSZACIVSA-N 1 0 329.394 4.165 50 30 EIEARO Cc1ccc2c(ccc[n+]2CC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000002529497 563439714 /nfs/dbraw/zinc/43/97/14/563439714.db2.gz SCQFTNOFMTZUSC-UHFFFAOYSA-O 1 0 345.344 4.093 50 30 EIEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(Cl)cc1 ZINC000005714021 563546676 /nfs/dbraw/zinc/54/66/76/563546676.db2.gz OTBKUZPFSGZKSZ-UHFFFAOYSA-N 1 0 344.221 4.226 50 30 EIEARO CCOc1ccc([NH+]=C(CN2CCCCC2)N2CCCCC2)cc1 ZINC000252600704 564121136 /nfs/dbraw/zinc/12/11/36/564121136.db2.gz DSYHADJDMGBSMU-UHFFFAOYSA-N 1 0 329.488 4.087 50 30 EIEARO Cc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1-c1ccccc1 ZINC000007761504 564122831 /nfs/dbraw/zinc/12/28/31/564122831.db2.gz KDFDIVOLEFPKPB-UHFFFAOYSA-N 1 0 345.466 4.143 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCCC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000012656541 564135411 /nfs/dbraw/zinc/13/54/11/564135411.db2.gz MLRUBSJPPLKCGA-GPUAKUCWSA-N 1 0 345.527 4.423 50 30 biogenic EIEARO COc1ccc(CCC2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000058458489 564159191 /nfs/dbraw/zinc/15/91/91/564159191.db2.gz NTIFEQSTAJGDLL-UHFFFAOYSA-N 1 0 334.463 4.412 50 30 EIEARO Cc1cnc(C2CCC2)n1C[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000575547515 1030437685 /nfs/dbraw/zinc/43/76/85/1030437685.db2.gz GTQICZQEFSXXEP-HXUWFJFHSA-N 1 0 348.494 4.243 50 30 EIEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1cc(C#CCO)cs1 ZINC000055198455 214286376 /nfs/dbraw/zinc/28/63/76/214286376.db2.gz DZYRKLGEFALYTB-OALUTQOASA-N 1 0 327.493 4.133 50 30 EIEARO FC(F)(F)c1cccc([C@]2(C(F)(F)C(F)(F)F)CCCN2)c1 ZINC000100000306 219088254 /nfs/dbraw/zinc/08/82/54/219088254.db2.gz DQJCNTDMUUCOGP-JTQLQIEISA-N 1 0 333.222 4.482 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCCCC4)[C@H]3C[C@@H]12 ZINC000004084921 210116994 /nfs/dbraw/zinc/11/69/94/210116994.db2.gz HGUYEXNOAZEXIV-GQUPQBGVSA-N 1 0 331.500 4.177 50 30 biogenic EIEARO Cc1c([C@@H](C)[NH2+]Cc2cccc(C#N)c2)cnn1-c1ccc(F)cc1 ZINC000067504661 215156299 /nfs/dbraw/zinc/15/62/99/215156299.db2.gz OSEREPWVSAUUHW-CQSZACIVSA-N 1 0 334.398 4.042 50 30 EIEARO C=CC[NH+](CC=C)CCOc1c(Cl)cc(C)cc1Br ZINC000020272639 212116082 /nfs/dbraw/zinc/11/60/82/212116082.db2.gz QSAVREGTOOVYAK-UHFFFAOYSA-N 1 0 344.680 4.464 50 30 EIEARO C=CCc1cccc(C(C)C)c1NC(=O)N1CCC[C@@H]([NH+](C)C)CC1 ZINC000253428478 519141693 /nfs/dbraw/zinc/14/16/93/519141693.db2.gz APIOHNFMLREQBR-GOSISDBHSA-N 1 0 343.515 4.487 50 30 EIEARO CC[N+](CC)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1 ZINC000004349157 523633163 /nfs/dbraw/zinc/63/31/63/523633163.db2.gz KTFNRHSGFOZBKS-UHFFFAOYSA-N 1 0 340.874 4.431 50 30 EIEARO Cc1ccsc1C[N@@H+](Cc1ccc(C#CCO)s1)CC(C)C ZINC000055327943 525842490 /nfs/dbraw/zinc/84/24/90/525842490.db2.gz PJRZIDXSROUZFD-UHFFFAOYSA-N 1 0 333.522 4.120 50 30 EIEARO O[C@](C#CCC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002267494 563428071 /nfs/dbraw/zinc/42/80/71/563428071.db2.gz OQCQBQWFQGFVDW-JOCHJYFZSA-N 1 0 325.496 4.334 50 30 EIEARO C[N@H+](Cc1ccsc1)Cc1cn(CCC#N)nc1-c1ccccc1 ZINC000120453917 564019568 /nfs/dbraw/zinc/01/95/68/564019568.db2.gz IBPQXSRJRFZAQY-UHFFFAOYSA-N 1 0 336.464 4.157 50 30 EIEARO Cc1ccc([C@@H]2C[C@@H](C)CC[N@@H+]2CCCC2(C#N)CCOCC2)o1 ZINC000282105147 564146108 /nfs/dbraw/zinc/14/61/08/564146108.db2.gz WLJWOMPKZJWTHG-WMZOPIPTSA-N 1 0 330.472 4.462 50 30 EIEARO C[C@H]([NH2+][C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N ZINC000057347533 564153591 /nfs/dbraw/zinc/15/35/91/564153591.db2.gz GIJKVSKWOBCCHS-KBPBESRZSA-N 1 0 349.459 4.451 50 30 EIEARO Cc1cnc(C[C@@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)n1C(C)C ZINC000581816443 1060022706 /nfs/dbraw/zinc/02/27/06/1060022706.db2.gz CPAOEZTUVBBJLU-FQEVSTJZSA-N 1 0 336.483 4.099 50 30 EIEARO CC1(C)CCC[C@@](C)(C#CC[N@@H+]2CCC[C@H](c3cccnc3)C2)O1 ZINC000004575184 210225180 /nfs/dbraw/zinc/22/51/80/210225180.db2.gz NUNVPUXDSPVZBU-FPOVZHCZSA-N 1 0 326.484 4.002 50 30 EIEARO O=C(c1ccccc1)C(C(=S)Nc1ccccc1)[n+]1ccccc1 ZINC000004181411 210141085 /nfs/dbraw/zinc/14/10/85/210141085.db2.gz ZCTHHRFGNNQLIC-UHFFFAOYSA-O 1 0 333.436 4.025 50 30 EIEARO C=CCC[C@H](O)C[NH+](Cc1ccc(F)cc1)Cc1ccc(F)cc1 ZINC000036031200 213056078 /nfs/dbraw/zinc/05/60/78/213056078.db2.gz PWYQRPXPLVHZQT-FQEVSTJZSA-N 1 0 331.406 4.294 50 30 EIEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccccc1 ZINC000019773094 212064696 /nfs/dbraw/zinc/06/46/96/212064696.db2.gz WOARILBJWSWPBO-CLCOLTQESA-N 1 0 343.474 4.382 50 30 EIEARO N#Cc1cccc(C[N@@H+](CCCO)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000078583672 217080498 /nfs/dbraw/zinc/08/04/98/217080498.db2.gz DJGKGFNXNPIGDY-UHFFFAOYSA-N 1 0 349.261 4.250 50 30 EIEARO C[NH+](C)[C@H](CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 ZINC000078582879 217080648 /nfs/dbraw/zinc/08/06/48/217080648.db2.gz VCLNUGFJAUYNBG-QGZVFWFLSA-N 1 0 333.357 4.292 50 30 EIEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccs1 ZINC000012342959 211352442 /nfs/dbraw/zinc/35/24/42/211352442.db2.gz COWBIFDIJVOARK-OQKWZONESA-N 1 0 349.503 4.443 50 30 EIEARO C[N+]1(CC#CCC(O)(c2ccccc2)c2ccccc2)CCCCCC1 ZINC000004857194 210303559 /nfs/dbraw/zinc/30/35/59/210303559.db2.gz JUZRQFANJXDGHF-UHFFFAOYSA-N 1 0 348.510 4.337 50 30 EIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccccc1OC ZINC000036102790 518726039 /nfs/dbraw/zinc/72/60/39/518726039.db2.gz MBFGOEZBWLQPLQ-FQEVSTJZSA-N 1 0 325.452 4.025 50 30 EIEARO C=CCOc1ccccc1C[N@H+](CC)Cc1ccc(NC(C)=O)cc1 ZINC000055224672 519068121 /nfs/dbraw/zinc/06/81/21/519068121.db2.gz XQUVBSQQUDTUAJ-UHFFFAOYSA-N 1 0 338.451 4.232 50 30 EIEARO CCc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000016955902 523879677 /nfs/dbraw/zinc/87/96/77/523879677.db2.gz VIXBIDYMEMDEAB-UHFFFAOYSA-N 1 0 345.466 4.143 50 30 EIEARO Cc1c(NC(=O)[C@H]2C[C@@]23CC[NH2+]C3)cccc1C(=O)Nc1ccccc1 ZINC000328587775 525823974 /nfs/dbraw/zinc/82/39/74/525823974.db2.gz HVVKTRQVUFGEKQ-DYESRHJHSA-N 1 0 349.434 4.219 50 30 EIEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1cccc(Cl)c1 ZINC000004915054 526814265 /nfs/dbraw/zinc/81/42/65/526814265.db2.gz RRFNLHYHUALKIW-UHFFFAOYSA-N 1 0 338.794 4.165 50 30 EIEARO CCC1(CNC(=O)C(C)(C)C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000328586429 563984012 /nfs/dbraw/zinc/98/40/12/563984012.db2.gz SGWAKFHWCOCYMQ-UHFFFAOYSA-N 1 0 327.472 4.185 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000105368870 564025100 /nfs/dbraw/zinc/02/51/00/564025100.db2.gz YELLOXCLALIHRR-BAAGBELRSA-N 1 0 331.500 4.033 50 30 biogenic EIEARO CC(C)c1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000007421485 564108330 /nfs/dbraw/zinc/10/83/30/564108330.db2.gz VKLPUQRXGUPZMQ-MRXNPFEDSA-N 1 0 335.451 4.141 50 30 EIEARO C=CCc1cc(C)ccc1OCCOCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000002822500 564116916 /nfs/dbraw/zinc/11/69/16/564116916.db2.gz IYPCCJHKDZPMTL-KDURUIRLSA-N 1 0 331.500 4.097 50 30 EIEARO CC(=NN1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccs1 ZINC000004184122 564161072 /nfs/dbraw/zinc/16/10/72/564161072.db2.gz COWBIFDIJVOARK-UHFFFAOYSA-N 1 0 349.503 4.443 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000004042244 210106067 /nfs/dbraw/zinc/10/60/67/210106067.db2.gz YELLOXCLALIHRR-BXTZMNDESA-N 1 0 331.500 4.033 50 30 biogenic EIEARO Cc1ncsc1CC[N@@H+](C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000072429957 216221721 /nfs/dbraw/zinc/22/17/21/216221721.db2.gz QVQUFUZXVUFOMT-UHFFFAOYSA-N 1 0 337.448 4.258 50 30 EIEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccco1 ZINC000019807882 212070886 /nfs/dbraw/zinc/07/08/86/212070886.db2.gz JCJVJMZYRSYWJE-XQNSMLJCSA-N 1 0 343.430 4.001 50 30 EIEARO C[C@H]([NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1 ZINC000040119899 525459320 /nfs/dbraw/zinc/45/93/20/525459320.db2.gz JSOBUXGOIXMXKQ-KRWDZBQOSA-N 1 0 343.430 4.383 50 30 EIEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1cccc2ccccc21 ZINC000006341076 527195798 /nfs/dbraw/zinc/19/57/98/527195798.db2.gz NASVRMLRBSDTKA-UHFFFAOYSA-N 1 0 325.391 4.072 50 30 EIEARO O=C(CC[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1 ZINC000022199643 527587982 /nfs/dbraw/zinc/58/79/82/527587982.db2.gz VCNDLBSCBWPJDG-KRWDZBQOSA-N 1 0 344.480 4.407 50 30 EIEARO CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 ZINC000001601437 563395748 /nfs/dbraw/zinc/39/57/48/563395748.db2.gz ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 1 0 325.476 4.299 50 30 biogenic,in-man EIEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)c1cccc2ccccc21 ZINC000006277078 563564079 /nfs/dbraw/zinc/56/40/79/563564079.db2.gz IVYWPVAQZOEFDO-UHFFFAOYSA-N 1 0 325.391 4.072 50 30 EIEARO O=C(C[n+]1ccc(-c2cccc3ccccc32)nc1)c1ccccc1 ZINC000006337860 563565228 /nfs/dbraw/zinc/56/52/28/563565228.db2.gz OVQKOABIKMAIJD-UHFFFAOYSA-N 1 0 325.391 4.072 50 30 EIEARO Cc1cc[n+](CC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)cc1 ZINC000003029259 563627509 /nfs/dbraw/zinc/62/75/09/563627509.db2.gz SYUFIEHJPQJXHR-UHFFFAOYSA-N 1 0 342.462 4.049 50 30 EIEARO CCSc1ccc([C@H](C)[NH2+]Cc2cnc3ccc(C#N)cn23)cc1 ZINC000408516355 563992860 /nfs/dbraw/zinc/99/28/60/563992860.db2.gz MVYBTMNMOZLBJQ-AWEZNQCLSA-N 1 0 336.464 4.169 50 30 EIEARO O[C@@](CC#CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469654 564002161 /nfs/dbraw/zinc/00/21/61/564002161.db2.gz QZXZGJRMQFZVOV-QFIPXVFZSA-N 1 0 325.496 4.334 50 30 EIEARO CC[N+](C)(CC)CCC#C[C@](O)(c1ccccc1)C1CCCCC1 ZINC000001755396 564074733 /nfs/dbraw/zinc/07/47/33/564074733.db2.gz CYDLXWSCGJFZRI-QFIPXVFZSA-N 1 0 328.520 4.334 50 30 EIEARO CC(C)[NH+](CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C ZINC000001899892 564074763 /nfs/dbraw/zinc/07/47/63/564074763.db2.gz ZGQVEMBRADCXSV-UHFFFAOYSA-N 1 0 335.491 4.435 50 30 EIEARO OC(CC#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccccc1 ZINC000001805926 564074765 /nfs/dbraw/zinc/07/47/65/564074765.db2.gz DLVGBMGTPOSLOU-UHFFFAOYSA-N 1 0 333.475 4.192 50 30 EIEARO O[C@@](C#CCC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002267493 564074816 /nfs/dbraw/zinc/07/48/16/564074816.db2.gz OQCQBQWFQGFVDW-QFIPXVFZSA-N 1 0 325.496 4.334 50 30 EIEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(Br)cc2)c1 ZINC000005942838 564119496 /nfs/dbraw/zinc/11/94/96/564119496.db2.gz RHDFTEUZSXJBKG-UHFFFAOYSA-N 1 0 341.228 4.081 50 30 EIEARO N#Cc1cccc(CN2C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)c1 ZINC000170651986 564120557 /nfs/dbraw/zinc/12/05/57/564120557.db2.gz QKVSBSBKCMHKIS-BETUJISGSA-N 1 0 336.279 4.121 50 30 EIEARO CCc1nc(C#N)c(NC[C@@H](c2ccc(C(C)(C)C)cc2)[NH+](C)C)o1 ZINC000096346212 564146838 /nfs/dbraw/zinc/14/68/38/564146838.db2.gz STFHYYGNCMAJCM-KRWDZBQOSA-N 1 0 340.471 4.121 50 30 EIEARO Cc1c(C[NH2+][C@@H](C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C ZINC000048363724 568417961 /nfs/dbraw/zinc/41/79/61/568417961.db2.gz SVPZBQLTPMYBMM-INIZCTEOSA-N 1 0 339.483 4.103 50 30 EIEARO C/[NH+]=C(\c1ccccc1)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000025608693 1027483387 /nfs/dbraw/zinc/48/33/87/1027483387.db2.gz VJWBMVUAGJFXKI-WCWDXBQESA-N 1 0 343.474 4.034 50 30 EIEARO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@@H+]1Cc1cnc2nccn2c1 ZINC000055119816 214276882 /nfs/dbraw/zinc/27/68/82/214276882.db2.gz KDGNVGVOSZWGGP-UXHICEINSA-N 1 0 330.435 4.177 50 30 EIEARO C=CCN(Cc1ccc(F)cc1)C(=O)c1ccc([C@H]2CCC[NH2+]2)s1 ZINC000055324929 214306468 /nfs/dbraw/zinc/30/64/68/214306468.db2.gz SKCYZQPHVDCFCG-MRXNPFEDSA-N 1 0 344.455 4.140 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000004042248 210105861 /nfs/dbraw/zinc/10/58/61/210105861.db2.gz YELLOXCLALIHRR-OYIYKHNSSA-N 1 0 331.500 4.033 50 30 biogenic EIEARO CC(C)(C)[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1cccs1 ZINC000040155751 213274487 /nfs/dbraw/zinc/27/44/87/213274487.db2.gz VMZNFXMAKHZMMF-HNNXBMFYSA-N 1 0 347.509 4.387 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccccc4)[C@H]3C[C@H]12 ZINC000036367778 213091806 /nfs/dbraw/zinc/09/18/06/213091806.db2.gz MJVYKYYKLLTUEQ-AIYVTKCESA-N 1 0 339.479 4.090 50 30 biogenic EIEARO C[NH+](C)CCCn1ccc(-c2cccc(-c3ccccc3C#N)c2)n1 ZINC000023398400 212376072 /nfs/dbraw/zinc/37/60/72/212376072.db2.gz WWQZZAGPNSATMN-UHFFFAOYSA-N 1 0 330.435 4.040 50 30 EIEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(C)cc1 ZINC000004785724 210278951 /nfs/dbraw/zinc/27/89/51/210278951.db2.gz UIVKREYYAJILTF-VUFYJBQKSA-N 1 0 336.526 4.163 50 30 EIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(F)cc1F ZINC000036104107 518726170 /nfs/dbraw/zinc/72/61/70/518726170.db2.gz PPPSCJUQKRYFQB-IBGZPJMESA-N 1 0 331.406 4.294 50 30 EIEARO C=CC[NH+]=C(NCc1cccc(C(F)(F)F)c1)Nc1ccccc1 ZINC000004091411 518822971 /nfs/dbraw/zinc/82/29/71/518822971.db2.gz HMNKRZMPKAAEEV-UHFFFAOYSA-N 1 0 333.357 4.258 50 30 EIEARO N#CC1(Nc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1 ZINC000000393833 563304420 /nfs/dbraw/zinc/30/44/20/563304420.db2.gz VVMOFVNFPBAHLP-UHFFFAOYSA-N 1 0 325.843 4.310 50 30 EIEARO Cc1n(C(F)F)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 ZINC000002597959 563443887 /nfs/dbraw/zinc/44/38/87/563443887.db2.gz SDLSMWXYDOPXTI-UHFFFAOYSA-N 1 0 335.761 4.169 50 30 EIEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc2ccccc2c1 ZINC000006277095 563564096 /nfs/dbraw/zinc/56/40/96/563564096.db2.gz SPLMXSCFTWWUKE-UHFFFAOYSA-N 1 0 325.391 4.072 50 30 EIEARO Cc1cc(C)c(C#N)c(Oc2ccc(C[NH+]3CCCC3)cc2F)n1 ZINC000071278738 563932651 /nfs/dbraw/zinc/93/26/51/563932651.db2.gz AOTJDSARFFAQJC-UHFFFAOYSA-N 1 0 325.387 4.097 50 30 EIEARO C[C@@H](C#N)C[N@H+](C)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000408519005 563993107 /nfs/dbraw/zinc/99/31/07/563993107.db2.gz RHPGKTCFBXZCLL-QRTARXTBSA-N 1 0 340.389 4.265 50 30 EIEARO C[C@@H]1CCC[C@@H](C)[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000096194473 564066531 /nfs/dbraw/zinc/06/65/31/564066531.db2.gz KPKZOZWJISONAI-WOJBJXKFSA-N 1 0 333.475 4.189 50 30 EIEARO Cc1c(NC(=O)[C@@H]2C[C@]23CC[NH2+]C3)cccc1C(=O)Nc1ccccc1 ZINC000328587778 564136555 /nfs/dbraw/zinc/13/65/55/564136555.db2.gz HVVKTRQVUFGEKQ-UWJYYQICSA-N 1 0 349.434 4.219 50 30 EIEARO C/[NH+]=C(/c1ccccc1)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000101082955 1031177683 /nfs/dbraw/zinc/17/76/83/1031177683.db2.gz VJWBMVUAGJFXKI-VHXPQNKSSA-N 1 0 343.474 4.034 50 30 EIEARO CC[NH+](CC)CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000100744990 219105477 /nfs/dbraw/zinc/10/54/77/219105477.db2.gz DOIWRONTGHFXHW-CZTZKLFOSA-N 1 0 341.495 4.429 50 30 biogenic EIEARO Cc1c(C[NH2+][C@H](C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C ZINC000048363726 213931017 /nfs/dbraw/zinc/93/10/17/213931017.db2.gz SVPZBQLTPMYBMM-MRXNPFEDSA-N 1 0 339.483 4.103 50 30 EIEARO C#CCOc1ccc2ccccc2c1C[N@@H+]1CCc2ccccc2C1 ZINC000004038174 210106469 /nfs/dbraw/zinc/10/64/69/210106469.db2.gz ZCASRYNPNNALDH-UHFFFAOYSA-N 1 0 327.427 4.410 50 30 EIEARO CCC(C)(CC)[C@](O)(C#CC[N+]1(C)CCCCC1)c1ccccc1 ZINC000002286397 209837409 /nfs/dbraw/zinc/83/74/09/209837409.db2.gz ZAWHMNZRTCZRQX-QFIPXVFZSA-N 1 0 328.520 4.334 50 30 EIEARO CC(C)c1ccc(C[N@H+](C)CCC(=O)Nc2ccccc2C#N)cc1 ZINC000040025003 213252361 /nfs/dbraw/zinc/25/23/61/213252361.db2.gz GABCJVVTYVOPIT-UHFFFAOYSA-N 1 0 335.451 4.142 50 30 EIEARO C=CC[NH+](CC=C)CCOc1ccc(Br)cc1Cl ZINC000020293431 212116638 /nfs/dbraw/zinc/11/66/38/212116638.db2.gz HQHVGHAQYMDTDK-UHFFFAOYSA-N 1 0 330.653 4.155 50 30 EIEARO Cc1ccccc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019879677 212078534 /nfs/dbraw/zinc/07/85/34/212078534.db2.gz BBHIAQPWOYXBJH-JJIBRWJFSA-N 1 0 343.474 4.300 50 30 EIEARO CCCCc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 ZINC000015953119 211871279 /nfs/dbraw/zinc/87/12/79/211871279.db2.gz LZOPYXPBJAUNMV-UHFFFAOYSA-N 1 0 341.862 4.345 50 30 EIEARO N#CCSCCC[N@@H+]1CCc2ccccc2[C@@H]1Cc1ccccc1 ZINC000095441625 218386379 /nfs/dbraw/zinc/38/63/79/218386379.db2.gz RBXHNCUYPIPHNK-NRFANRHFSA-N 1 0 336.504 4.475 50 30 EIEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000004981104 210347667 /nfs/dbraw/zinc/34/76/67/210347667.db2.gz RVBRPHFIWIJKPR-SFHVURJKSA-N 1 0 341.455 4.019 50 30 EIEARO C=C(C)COc1ccccc1C[NH2+]Cc1ccccc1-n1ccnc1C ZINC000055568691 518623570 /nfs/dbraw/zinc/62/35/70/518623570.db2.gz MGZMEXKNMBLJRZ-UHFFFAOYSA-N 1 0 347.462 4.425 50 30 EIEARO CC(C)[C@@H]([NH2+]CC(=O)NCCC#N)c1ccc(C2CCCCC2)cc1 ZINC000022011510 519798813 /nfs/dbraw/zinc/79/88/13/519798813.db2.gz WKPVKDLCYJJORS-OAQYLSRUSA-N 1 0 341.499 4.051 50 30 EIEARO CCCCCCCCCCCCCCC[C@@H]1[C@H]([NH3+])C(=O)N(C)N1C ZINC000100814471 563982771 /nfs/dbraw/zinc/98/27/71/563982771.db2.gz MLOYETIONQWLDL-MOPGFXCFSA-N 1 0 339.568 4.482 50 30 EIEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1ccccc1 ZINC000000268293 563990006 /nfs/dbraw/zinc/99/00/06/563990006.db2.gz IJGDQKQVVLMCTG-YZYPPFLQSA-N 1 0 342.489 4.259 50 30 EIEARO C[C@H](C#N)C[N@H+](C)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000408519004 563993117 /nfs/dbraw/zinc/99/31/17/563993117.db2.gz RHPGKTCFBXZCLL-KMFMINBZSA-N 1 0 340.389 4.265 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000105368868 564025108 /nfs/dbraw/zinc/02/51/08/564025108.db2.gz YELLOXCLALIHRR-QCFKTBRPSA-N 1 0 331.500 4.033 50 30 biogenic EIEARO C[NH+](C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1cccs1 ZINC000027793380 564134542 /nfs/dbraw/zinc/13/45/42/564134542.db2.gz NKEXLHZVMGFFPU-GFCCVEGCSA-N 1 0 344.465 4.051 50 30 EIEARO Cc1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)[NH+](C)C)cc1 ZINC000028251204 564150900 /nfs/dbraw/zinc/15/09/00/564150900.db2.gz JTNPQRSLBFIIHI-LJQANCHMSA-N 1 0 346.434 4.237 50 30 EIEARO C[C@@H]([NH2+][C@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000028351970 564150994 /nfs/dbraw/zinc/15/09/94/564150994.db2.gz JIGKXDUESWFGJY-HZPDHXFCSA-N 1 0 343.430 4.389 50 30 EIEARO FC(F)(F)c1cccc([C@@]2(C(F)(F)C(F)(F)F)CCCN2)c1 ZINC000100000307 219088031 /nfs/dbraw/zinc/08/80/31/219088031.db2.gz DQJCNTDMUUCOGP-SNVBAGLBSA-N 1 0 333.222 4.482 50 30 EIEARO CN(CCC#N)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1 ZINC000004361492 210180861 /nfs/dbraw/zinc/18/08/61/210180861.db2.gz KRYFVDFHMVRUNQ-UHFFFAOYSA-N 1 0 328.439 4.185 50 30 EIEARO COc1ccc(CC/[NH+]=C/c2ccc(Br)cc2)cc1OC ZINC000003122875 209967159 /nfs/dbraw/zinc/96/71/59/209967159.db2.gz WLKBJRRHFQIRIJ-XDHOZWIPSA-N 1 0 348.240 4.128 50 30 EIEARO N#Cc1cc(CNc2cccc3c2CN(c2ccccn2)C3)ccc1F ZINC000328586819 258046408 /nfs/dbraw/zinc/04/64/08/258046408.db2.gz LIEORHOYXXOEKZ-UHFFFAOYSA-N 1 0 344.393 4.225 50 30 EIEARO C=CCOc1ccccc1C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000055292216 519070323 /nfs/dbraw/zinc/07/03/23/519070323.db2.gz TWPLEYPDYXVPNT-UHFFFAOYSA-N 1 0 336.479 4.190 50 30 EIEARO C=CCOc1ccccc1C[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000055292061 519071253 /nfs/dbraw/zinc/07/12/53/519071253.db2.gz KFCSHSHJYOOSTM-UHFFFAOYSA-N 1 0 336.479 4.190 50 30 EIEARO COc1ccc(C(=O)/C=C/c2cn(C[NH+](C)C)c3ccccc23)cc1 ZINC000020518915 523541867 /nfs/dbraw/zinc/54/18/67/523541867.db2.gz UEENOWDIZZQGNP-JLHYYAGUSA-N 1 0 334.419 4.065 50 30 EIEARO COc1ccc2occ(C(=O)c3ccc(/[NH+]=C(\C)N(C)C)cc3)c2c1 ZINC000013154492 563691712 /nfs/dbraw/zinc/69/17/12/563691712.db2.gz BYZWMYYLFILXPP-FYJGNVAPSA-N 1 0 336.391 4.284 50 30 EIEARO N#Cc1ccc(C[NH+]2CCC(CCc3ccc(O)cc3)CC2)c(F)c1 ZINC000032902733 563789545 /nfs/dbraw/zinc/78/95/45/563789545.db2.gz MBKCZTUEALKFOO-UHFFFAOYSA-N 1 0 338.426 4.248 50 30 EIEARO CCC1([C@](O)(C#CC[NH+]2CCCCC2)c2ccccc2)CCCC1 ZINC000001234561 564061846 /nfs/dbraw/zinc/06/18/46/564061846.db2.gz IPOLUNCXWXXHAX-QFIPXVFZSA-N 1 0 325.496 4.334 50 30 EIEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000015452211 564063347 /nfs/dbraw/zinc/06/33/47/564063347.db2.gz XEMPRNSKTFZEDZ-SFHVURJKSA-N 1 0 349.459 4.384 50 30 EIEARO C=C(C)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 ZINC000058368553 564065253 /nfs/dbraw/zinc/06/52/53/564065253.db2.gz OGHFFIXQVWJRKQ-LJQANCHMSA-N 1 0 329.465 4.289 50 30 EIEARO C[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000016338579 564082067 /nfs/dbraw/zinc/08/20/67/564082067.db2.gz WUFGSBIPYGSCHE-CQSZACIVSA-N 1 0 345.512 4.092 50 30 EIEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)Cc1cccc(C)c1 ZINC000036095332 564095928 /nfs/dbraw/zinc/09/59/28/564095928.db2.gz NDIBUZGWGFCPSJ-OAQYLSRUSA-N 1 0 339.479 4.333 50 30 EIEARO CC1(C)Cc2c(C#N)c(N=CN3CCCCCC3)sc2C(C)(C)[NH2+]1 ZINC000013113849 564100492 /nfs/dbraw/zinc/10/04/92/564100492.db2.gz RDTAVHSWBUZPEO-UHFFFAOYSA-N 1 0 344.528 4.315 50 30 EIEARO C[C@@H]1CC(C)(C)C[C@](CO)([NH2+]Cc2cccc(OCCCC#N)c2)C1 ZINC000237481562 564117723 /nfs/dbraw/zinc/11/77/23/564117723.db2.gz NXBLESLZCZSXQY-DYESRHJHSA-N 1 0 344.499 4.036 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(C)CC4)[C@H]3C[C@@H]12 ZINC000012657561 564135455 /nfs/dbraw/zinc/13/54/55/564135455.db2.gz BOMYGTQQWNDLEK-WVXKDWSHSA-N 1 0 331.500 4.033 50 30 biogenic EIEARO Cc1ccc([C@@H]2C[C@H](C)CC[N@@H+]2CCCC2(C#N)CCOCC2)o1 ZINC000282105138 564146103 /nfs/dbraw/zinc/14/61/03/564146103.db2.gz WLJWOMPKZJWTHG-AEFFLSMTSA-N 1 0 330.472 4.462 50 30 EIEARO CCc1nc(C#N)c(NC[C@H](c2ccc(C(C)(C)C)cc2)[NH+](C)C)o1 ZINC000096346214 564146864 /nfs/dbraw/zinc/14/68/64/564146864.db2.gz STFHYYGNCMAJCM-QGZVFWFLSA-N 1 0 340.471 4.121 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]C4CCCCC4)[C@H]3C[C@H]12 ZINC000004028794 210102806 /nfs/dbraw/zinc/10/28/06/210102806.db2.gz BLORDSDBDWOJGA-DRJBRKBZSA-N 1 0 331.500 4.223 50 30 biogenic EIEARO Cc1cc(C)c(C#N)c(Oc2cccc(C[NH+]3CCCC3)c2F)n1 ZINC000067642374 215172280 /nfs/dbraw/zinc/17/22/80/215172280.db2.gz XCHZHQVECVSWKM-UHFFFAOYSA-N 1 0 325.387 4.097 50 30 EIEARO N#Cc1ccccc1C[N@@H+]1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1 ZINC000067820472 215221252 /nfs/dbraw/zinc/22/12/52/215221252.db2.gz IJQRHXGGKCGBGS-XZOQPEGZSA-N 1 0 342.442 4.062 50 30 EIEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccccc1 ZINC000020065761 212099500 /nfs/dbraw/zinc/09/95/00/212099500.db2.gz WOARILBJWSWPBO-LYBHJNIJSA-N 1 0 343.474 4.382 50 30 EIEARO Cc1ccsc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019773323 212064403 /nfs/dbraw/zinc/06/44/03/212064403.db2.gz CLKQTSVGWGVKLN-PXLXIMEGSA-N 1 0 349.503 4.361 50 30 EIEARO COc1ccc(C=Cc2cc[n+](CC(=O)c3ccccc3)cc2)cc1 ZINC000003099563 523405555 /nfs/dbraw/zinc/40/55/55/523405555.db2.gz GUJKEONKTPFVMF-BQYQJAHWSA-N 1 0 330.407 4.036 50 30 EIEARO O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc(F)cc1 ZINC000005740282 527193824 /nfs/dbraw/zinc/19/38/24/527193824.db2.gz RISPKTLLYHMNRP-UHFFFAOYSA-N 1 0 343.381 4.211 50 30 EIEARO C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 ZINC000004551091 563768587 /nfs/dbraw/zinc/76/85/87/563768587.db2.gz KQKHALYBKNSXNT-UHFFFAOYSA-O 1 0 341.475 4.060 50 30 EIEARO N#Cc1ccc(CN2CCC[N@H+](CCC3CCCCC3)CC2)cc1 ZINC000078949915 564000976 /nfs/dbraw/zinc/00/09/76/564000976.db2.gz COJOKKGYNNBXSZ-UHFFFAOYSA-N 1 0 325.500 4.036 50 30 EIEARO C=C(C)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000058368555 564065242 /nfs/dbraw/zinc/06/52/42/564065242.db2.gz OGHFFIXQVWJRKQ-IBGZPJMESA-N 1 0 329.465 4.289 50 30 EIEARO C[C@@H]1CCC[C@H](C)[N@H+]1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000096194471 564066560 /nfs/dbraw/zinc/06/65/60/564066560.db2.gz KPKZOZWJISONAI-BGYRXZFFSA-N 1 0 333.475 4.189 50 30 EIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1cccc(OC)c1 ZINC000036098289 564095989 /nfs/dbraw/zinc/09/59/89/564095989.db2.gz GNIMTJWLVOVALP-FQEVSTJZSA-N 1 0 325.452 4.025 50 30 EIEARO Cc1ccc(NC(=S)N(CC[NH+](C)C)[C@H](C)c2ccco2)cc1C ZINC000008683078 564166340 /nfs/dbraw/zinc/16/63/40/564166340.db2.gz OGUKWPRZLPGQLV-MRXNPFEDSA-N 1 0 345.512 4.439 50 30 EIEARO Clc1ccc(SCC/[NH+]=C2\SC[C@H]3CCCCN23)cc1 ZINC000013148012 1031490535 /nfs/dbraw/zinc/49/05/35/1031490535.db2.gz YKXSPIBONZEGRT-WKSPDDFDSA-N 1 0 326.918 4.389 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@H]4C)[C@H]3C[C@H]12 ZINC000004028397 210103640 /nfs/dbraw/zinc/10/36/40/210103640.db2.gz DLJKJOVMBJSDEP-WGVHSKNFSA-N 1 0 331.500 4.175 50 30 biogenic EIEARO Cc1cc[n+](CC(=O)c2ccc(Br)cc2)c2ccccc12 ZINC000003090464 209961835 /nfs/dbraw/zinc/96/18/35/209961835.db2.gz UKCHHIVAIOMDHT-UHFFFAOYSA-N 1 0 341.228 4.081 50 30 EIEARO CC[NH+](CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N ZINC000002410897 209848199 /nfs/dbraw/zinc/84/81/99/209848199.db2.gz MCTCFRQYPIHWTI-UHFFFAOYSA-N 1 0 332.835 4.010 50 30 EIEARO CC(C)[NH+](CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C ZINC000002269046 209835735 /nfs/dbraw/zinc/83/57/35/209835735.db2.gz BWKCZJDCSQCOME-UHFFFAOYSA-N 1 0 333.475 4.415 50 30 EIEARO Cc1ccc(-c2nc(C#N)c(NCC3([NH+](C)C)CCCCC3)o2)cc1 ZINC000035673302 213044690 /nfs/dbraw/zinc/04/46/90/213044690.db2.gz LIORMFOEDGXAMT-UHFFFAOYSA-N 1 0 338.455 4.198 50 30 EIEARO C(=N/c1nc2ccccc2n1CC[NH+]1CCCCC1)\c1cccs1 ZINC000000196168 209478317 /nfs/dbraw/zinc/47/83/17/209478317.db2.gz SIHXQHBGFVHAIS-HMMYKYKNSA-N 1 0 338.480 4.334 50 30 EIEARO Cc1ccc(C(=[NH2+])NOC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 ZINC000004390541 525942682 /nfs/dbraw/zinc/94/26/82/525942682.db2.gz FLZGHHRQRMFFFK-MRXNPFEDSA-N 1 0 338.451 4.161 50 30 EIEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000000268465 563990013 /nfs/dbraw/zinc/99/00/13/563990013.db2.gz XHFYGASGKPSPIC-VQIMKDEXSA-N 1 0 342.917 4.118 50 30 EIEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000015452210 564063370 /nfs/dbraw/zinc/06/33/70/564063370.db2.gz XEMPRNSKTFZEDZ-GOSISDBHSA-N 1 0 349.459 4.384 50 30 EIEARO COc1cccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)c1 ZINC000002519818 564119045 /nfs/dbraw/zinc/11/90/45/564119045.db2.gz WEFAIVIDPXDSRV-UHFFFAOYSA-N 1 0 328.391 4.172 50 30 EIEARO CC[NH+](CC)CCCNc1oc(-c2ccccc2Cl)nc1C#N ZINC000002195471 564120797 /nfs/dbraw/zinc/12/07/97/564120797.db2.gz XKHOIYNILLLRJH-UHFFFAOYSA-N 1 0 332.835 4.010 50 30 EIEARO [NH2+]=C(NCc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000091301777 564133083 /nfs/dbraw/zinc/13/30/83/564133083.db2.gz CXHVWIXFXHHNNT-UHFFFAOYSA-N 1 0 327.737 4.095 50 30 EIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]C4CCCCC4)[C@H]3C[C@H]12 ZINC000012660113 564135445 /nfs/dbraw/zinc/13/54/45/564135445.db2.gz BLORDSDBDWOJGA-TWHPPBISSA-N 1 0 331.500 4.223 50 30 biogenic EIEARO N#CCSCCC[N@H+]1CC=C(c2ccccc2C(F)(F)F)CC1 ZINC000095418694 564139820 /nfs/dbraw/zinc/13/98/20/564139820.db2.gz LCKDLINPDJKRFU-UHFFFAOYSA-N 1 0 340.414 4.441 50 30 EIEARO