smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH2+]CCOc1cccc2nc3ccccc3nc21 ZINC000085392188 179048478 /nfs/dbraw/zinc/04/84/78/179048478.db2.gz ZAXFXXHIOLQAGK-UHFFFAOYSA-N 1 0 281.359 3.160 40 5 CGBBRO COc1cc2c(cc1O)C[N+](C)(Cc1ccccc1)CC2 ZINC000001719338 368434482 /nfs/dbraw/zinc/43/44/82/368434482.db2.gz OWVYOEQQPFZNMY-UHFFFAOYSA-O 1 0 284.379 3.104 40 5 CGBBRO CC[N+](C)(CCO)[C@H](Cc1ccccc1)c1ccccc1 ZINC000001595166 368421991 /nfs/dbraw/zinc/42/19/91/368421991.db2.gz BJCCWTVUEOJQIR-FIWHBWSRSA-N 1 0 284.423 3.429 40 5 CGBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)c1cccs1)CCC2 ZINC000004028777 368527088 /nfs/dbraw/zinc/52/70/88/368527088.db2.gz VFBGOHJRQMLKDQ-RFOFMGPBSA-N 1 0 294.440 3.314 40 5 CGBBRO O=[N+]([O-])[C@H]1CCC[C@@H](C2=CS[C@@H]3CCCC[C@@H]3[NH2+]2)C1 ZINC000005328190 170086002 /nfs/dbraw/zinc/08/60/02/170086002.db2.gz GESRXNOUXNOQGC-OWTLIXCDSA-N 1 0 282.409 3.311 40 5 CGBBRO C[N+](C)(C)CCN(Cc1ccccc1)c1ccccc1 ZINC000005336335 170086830 /nfs/dbraw/zinc/08/68/30/170086830.db2.gz UGQGWMBWGXIIMJ-UHFFFAOYSA-N 1 0 269.412 3.399 40 5 CGBBRO COc1cc2c[n+]3c4c(cccc4c2cc1OC)CCC3 ZINC000001561333 277856557 /nfs/dbraw/zinc/85/65/57/277856557.db2.gz FESNKHLGAUIFEF-UHFFFAOYSA-N 1 0 280.347 3.244 40 5 CGBBRO C[N+](C)(C)Cc1ccccc1C(=O)c1ccccc1 ZINC000004974308 280177570 /nfs/dbraw/zinc/17/75/70/280177570.db2.gz TZFSAZCHGRJYAJ-UHFFFAOYSA-N 1 0 254.353 3.124 40 5 CGBBRO CC[N+](CC)(CC)CCOC(=O)c1ccccc1C ZINC000001685209 368431609 /nfs/dbraw/zinc/43/16/09/368431609.db2.gz CRLOXUMRZKTAMR-UHFFFAOYSA-N 1 0 264.389 3.028 40 5 CGBBRO c1ccc(CC[N+]23CCN(CC2)c2ccccc23)cc1 ZINC000003197219 368496133 /nfs/dbraw/zinc/49/61/33/368496133.db2.gz YILXYXRJYFSIQQ-UHFFFAOYSA-N 1 0 265.380 3.070 40 5 CGBBRO COc1ccc2cc(C(=O)CC[N+](C)(C)C)ccc2c1 ZINC000003844001 368519523 /nfs/dbraw/zinc/51/95/23/368519523.db2.gz QPIGCWPJGLTZCO-UHFFFAOYSA-N 1 0 272.368 3.127 40 5 CGBBRO C[N+]1(C)CCCC(c2ccccc2)(c2ccccc2)[C@H](O)C1 ZINC000004692462 368556586 /nfs/dbraw/zinc/55/65/86/368556586.db2.gz KTNUVEVUPCPDIR-LJQANCHMSA-N 1 0 296.434 3.204 40 5 CGBBRO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000058055209 369552982 /nfs/dbraw/zinc/55/29/82/369552982.db2.gz ORKCWYGFHJUIFC-GFCCVEGCSA-N 1 0 256.305 3.446 40 5 CGBBRO C[C@]1(O)CC[N+](Cc2ccccc2)(Cc2ccccc2)O1 ZINC000059366691 392117833 /nfs/dbraw/zinc/11/78/33/392117833.db2.gz PCPHCAIWMNZQSI-GOSISDBHSA-N 1 0 284.379 3.247 40 5 CGBBRO OC[C@@H]1CCC[N+]1(c1ccccc1)c1ccccc1 ZINC000005775357 170139568 /nfs/dbraw/zinc/13/95/68/170139568.db2.gz QORHFSWJMCTPCJ-KRWDZBQOSA-N 1 0 254.353 3.480 40 5 CGBBRO Cc1ccccc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000008415651 170335704 /nfs/dbraw/zinc/33/57/04/170335704.db2.gz MIYQJBFFKNGKEK-UHFFFAOYSA-N 1 0 285.347 3.105 40 5 CGBBRO CC1(C)OC(=O)N(c2ccccc2)/C1=C\C[N+](C)(C)C ZINC000000123420 281399663 /nfs/dbraw/zinc/39/96/63/281399663.db2.gz KUZTUMAGYOXPKL-KAMYIIQDSA-N 1 0 275.372 3.012 40 5 CGBBRO CCN(CC)c1cc2oc3cc(=[NH2+])cc(N)c-3nc2cc1C ZINC000005840353 276120850 /nfs/dbraw/zinc/12/08/50/276120850.db2.gz WZPYLANIYWZQPO-UHFFFAOYSA-N 1 0 296.374 3.149 40 5 CGBBRO OCc1c2c(cc3ccccc31)C[N+]1(C2)CCCCC1 ZINC000000327559 368341466 /nfs/dbraw/zinc/34/14/66/368341466.db2.gz QBPIQGNWEHFPPC-UHFFFAOYSA-N 1 0 268.380 3.346 40 5 CGBBRO O=[N+]([O-])C1CCC(C2=CS[C@@H]3CCCC[C@H]3[NH2+]2)CC1 ZINC000001735532 368436764 /nfs/dbraw/zinc/43/67/64/368436764.db2.gz OPNMOFNWYVWOHA-UAKHECDHSA-N 1 0 282.409 3.311 40 5 CGBBRO C[C@H]1C[N+](Cc2ccccc2)(Cc2ccccc2)O[C@H]1O ZINC000003151200 368493591 /nfs/dbraw/zinc/49/35/91/368493591.db2.gz DNZYVJMPVPIUFD-MAUKXSAKSA-N 1 0 284.379 3.103 40 5 CGBBRO CC[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000004350131 368544610 /nfs/dbraw/zinc/54/46/10/368544610.db2.gz NKLPFSZKMVOBNM-FMKPAKJESA-N 1 0 254.438 3.314 40 5 CGBBRO C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](OC(=O)c1ccccc1)C2 ZINC000100745362 370282404 /nfs/dbraw/zinc/28/24/04/370282404.db2.gz YTYIVMLMRFPEDG-MUJYYYPQSA-N 1 0 274.384 3.003 40 5 CGBBRO CCOc1ccc2c(c1)nc1ccccc1[n+]2CC ZINC000005700980 276378135 /nfs/dbraw/zinc/37/81/35/276378135.db2.gz OOPLQPTVSOFYQV-UHFFFAOYSA-N 1 0 253.325 3.094 40 5 CGBBRO O=C(CC[NH+]1CCCCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000001873054 344856256 /nfs/dbraw/zinc/85/62/56/344856256.db2.gz SWIKOYQIUWXARK-UHFFFAOYSA-N 1 0 290.363 3.434 40 5 CGBBRO CC(=O)O[C@H]1[C@@H]2CCC[C@H]1[C@H]([N+]1(C)CCCCC1)CC2 ZINC000036367384 369018823 /nfs/dbraw/zinc/01/88/23/369018823.db2.gz KWKSYISARSAIJR-TWMKSMIVSA-N 1 0 280.432 3.127 40 5 CGBBRO C[NH2+]CCc1ccc(O)c2ccc3ccc(OC)c(O)c3c12 ZINC000001597196 169721762 /nfs/dbraw/zinc/72/17/62/169721762.db2.gz OQCYUWAWZUNIBU-UHFFFAOYSA-N 1 0 297.354 3.175 40 5 CGBBRO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCC1 ZINC000041690141 369196165 /nfs/dbraw/zinc/19/61/65/369196165.db2.gz JQBVARXKZLIYPH-ZJPYXAASSA-N 1 0 298.491 3.065 40 5 CGBBRO C[N+]1(C)CCC(=O)C(c2ccccc2)(c2ccccc2)CC1 ZINC000001681677 368431891 /nfs/dbraw/zinc/43/18/91/368431891.db2.gz DKPIOJQYDUJMMQ-UHFFFAOYSA-N 1 0 294.418 3.412 40 5 CGBBRO CCCCC(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000004028599 368527626 /nfs/dbraw/zinc/52/76/26/368527626.db2.gz AOILQXDETFRWHF-BTPDTDQASA-N 1 0 268.421 3.129 40 5 CGBBRO O=[N+]([O-])c1ccc(C[NH2+]Cc2ccc(F)cc2)cc1 ZINC000016401625 391932728 /nfs/dbraw/zinc/93/27/28/391932728.db2.gz OEXNINVXUJRIDU-UHFFFAOYSA-N 1 0 260.268 3.024 40 5 CGBBRO c1ccc(CC[N+]2(Cc3ccccc3)CCOCC2)cc1 ZINC000001664762 368427163 /nfs/dbraw/zinc/42/71/63/368427163.db2.gz JRUUSMFHYNPWHF-UHFFFAOYSA-N 1 0 282.407 3.276 40 5 CGBBRO [NH3+]CCCn1c2ccccc2c2nc3ccccc3nc21 ZINC000004744650 368557978 /nfs/dbraw/zinc/55/79/78/368557978.db2.gz FGUQUQGDGYJKQE-UHFFFAOYSA-N 1 0 276.343 3.087 40 5 CGBBRO Clc1cccc(N2CC[N+]3(CCCC3)CC2)c1Cl ZINC000038358174 344955379 /nfs/dbraw/zinc/95/53/79/344955379.db2.gz KVWIGOGQGWFTHZ-UHFFFAOYSA-N 1 0 286.226 3.424 40 5 CGBBRO COc1ccc(C[N+](C)(C)Cc2ccc(OC)cc2)cc1 ZINC000001664090 368427951 /nfs/dbraw/zinc/42/79/51/368427951.db2.gz GCIBCTHTLKTURR-UHFFFAOYSA-N 1 0 286.395 3.480 40 5 CGBBRO C[C@H]1C[N+](Cc2ccccc2)(Cc2ccccc2)O[C@@H]1O ZINC000003151202 368493902 /nfs/dbraw/zinc/49/39/02/368493902.db2.gz DNZYVJMPVPIUFD-YJBOKZPZSA-N 1 0 284.379 3.103 40 5 CGBBRO CC[N+](C)(C)CCNC(c1ccccc1)c1ccccc1 ZINC000005399839 170094899 /nfs/dbraw/zinc/09/48/99/170094899.db2.gz VWELYOAVSLKDKZ-UHFFFAOYSA-N 1 0 283.439 3.462 40 5 CGBBRO CC(=O)Nc1ccc2c(c1)C[N+](C)(C1CCCCC1)CO2 ZINC000001689535 275494716 /nfs/dbraw/zinc/49/47/16/275494716.db2.gz AKAMTRFPCRZKLR-UHFFFAOYSA-O 1 0 289.399 3.274 40 5 CGBBRO CC[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000000206511 281354298 /nfs/dbraw/zinc/35/42/98/281354298.db2.gz NKLPFSZKMVOBNM-YCPHGPKFSA-N 1 0 254.438 3.314 40 5 CGBBRO O=[N+]([O-])c1cccc(C[NH2+]CCc2ccccc2F)c1 ZINC000020047647 368796180 /nfs/dbraw/zinc/79/61/80/368796180.db2.gz BGFURISTYLYTJL-UHFFFAOYSA-N 1 0 274.295 3.066 40 5 CGBBRO C[N+](C)(C)Cc1ccccc1CC(=O)c1ccccc1 ZINC000002022054 368443149 /nfs/dbraw/zinc/44/31/49/368443149.db2.gz MELLSVYYPSDBAN-UHFFFAOYSA-N 1 0 268.380 3.318 40 5 CGBBRO NC(=[NH2+])S[C@@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21 ZINC000003954481 368524483 /nfs/dbraw/zinc/52/44/83/368524483.db2.gz FRPGRRFCZNFUPG-CYBMUJFWSA-N 1 0 285.328 3.291 40 5 in-vitro CGBBRO OC[C@@H]1CCC[N+]2(C/C=C/c3ccccc3)CCCC[C@H]12 ZINC000004083639 368530116 /nfs/dbraw/zinc/53/01/16/368530116.db2.gz DQDGHVIJYQKOOP-WCVGHQMJSA-N 1 0 286.439 3.471 40 5 CGBBRO N#[N+]c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000005004840 368560083 /nfs/dbraw/zinc/56/00/83/368560083.db2.gz WMXPMNDVUFDBAT-UHFFFAOYSA-N 1 0 252.209 3.291 40 5 CGBBRO C[N+]1(Cc2ccccc2)CCC[C@H]1c1ccc(N)nc1 ZINC000019701777 368759959 /nfs/dbraw/zinc/75/99/59/368759959.db2.gz PUHXBHUWCKYEFK-DJZRFWRSSA-N 1 0 268.384 3.146 40 5 biogenic,in-vitro CGBBRO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCC1 ZINC000041690135 369196713 /nfs/dbraw/zinc/19/67/13/369196713.db2.gz JQBVARXKZLIYPH-BRSBDYLESA-N 1 0 298.491 3.065 40 5 CGBBRO CC[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)[NH+](CC)CC ZINC000001577311 397602754 /nfs/dbraw/zinc/60/27/54/397602754.db2.gz OCHQTXYAWJPADO-CYBMUJFWSA-N 1 0 278.352 3.288 40 5 CGBBRO C[N+]1(CSC(=O)c2ccccc2)CCCCC1 ZINC000001563662 368417406 /nfs/dbraw/zinc/41/74/06/368417406.db2.gz NDLUFIRWGDFOHY-UHFFFAOYSA-N 1 0 250.387 3.148 40 5 CGBBRO Nc1cc2c3ccccc3[n+](CCO)cc2c2ccccc12 ZINC000001558620 368417964 /nfs/dbraw/zinc/41/79/64/368417964.db2.gz BYPRKSYDLZKKEE-UHFFFAOYSA-O 1 0 289.358 3.008 40 5 CGBBRO C[N+](C)(C)CCC(=O)c1ccc(Cl)c(Cl)c1 ZINC000001572430 368419827 /nfs/dbraw/zinc/41/98/27/368419827.db2.gz DGXXSKSDIPSJOI-UHFFFAOYSA-N 1 0 261.172 3.272 40 5 CGBBRO O=[N+]([O-])[C@H]1CCC[C@@H](C2=CS[C@H]3CCCC[C@@H]3[NH2+]2)C1 ZINC000005328191 368561935 /nfs/dbraw/zinc/56/19/35/368561935.db2.gz GESRXNOUXNOQGC-UHXUPSOCSA-N 1 0 282.409 3.311 40 5 CGBBRO CC[C@@](C)(C(=O)OCC[N+](C)(CC)CC)c1ccccc1 ZINC000005469132 170102419 /nfs/dbraw/zinc/10/24/19/170102419.db2.gz SMLAOXIFMXTNOK-GOSISDBHSA-N 1 0 292.443 3.384 40 5 CGBBRO Cc1ccsc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000008416612 170335565 /nfs/dbraw/zinc/33/55/65/170335565.db2.gz ROZWKVAEVUJSSN-UHFFFAOYSA-N 1 0 291.376 3.166 40 5 CGBBRO [NH3+]CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000004744655 368558800 /nfs/dbraw/zinc/55/88/00/368558800.db2.gz ZIQISVKXFRIQOK-UHFFFAOYSA-N 1 0 296.761 3.350 40 5 CGBBRO O=C(CC[NH+]1CCCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000001744648 368436781 /nfs/dbraw/zinc/43/67/81/368436781.db2.gz QNMJTXJJZVGMLU-UHFFFAOYSA-N 1 0 276.336 3.044 40 5 CGBBRO C[C@@H]([NH3+])[C@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000001595048 368422496 /nfs/dbraw/zinc/42/24/96/368422496.db2.gz VDGUOULOJFVJCZ-DIFFPNOSSA-N 1 0 251.329 3.374 40 5 CGBBRO CCC[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1 ZINC000226777964 376373120 /nfs/dbraw/zinc/37/31/20/376373120.db2.gz IIDNRUMIEGOPEM-UHFFFAOYSA-N 1 0 284.295 3.101 40 5 CGBBRO Nc1ccc2nc3ccc(=[NH2+])cc-3n(-c3ccccc3)c2c1 ZINC000203987252 542283494 /nfs/dbraw/zinc/28/34/94/542283494.db2.gz BRIVBWFAYJXXQV-UHFFFAOYSA-N 1 0 286.338 3.192 40 5 CGBBRO CCCCN(CCCC)C(=O)OCC[N+](C)(C)CC ZINC000001675024 368429876 /nfs/dbraw/zinc/42/98/76/368429876.db2.gz SDEXVKFYBBHUKN-UHFFFAOYSA-N 1 0 273.441 3.122 40 5 in-man CGBBRO CCC[n+]1cccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1 ZINC000226778218 376373691 /nfs/dbraw/zinc/37/36/91/376373691.db2.gz JRYSDDNFORESTR-UHFFFAOYSA-N 1 0 298.322 3.409 40 5 CGBBRO CC1=C[C@@H](C)[C@H]2CO[C@@H](C3=CCC[N+](C)(C)C3)[C@@H]1[C@H]2C ZINC000004064734 391918253 /nfs/dbraw/zinc/91/82/53/391918253.db2.gz UTSXCLQQDIBOGU-CCJAMMFBSA-N 1 0 276.444 3.256 40 5 CGBBRO CC[C@](C)(C(=O)OCC[N+](C)(CC)CC)c1ccccc1 ZINC000005468318 170102503 /nfs/dbraw/zinc/10/25/03/170102503.db2.gz SMLAOXIFMXTNOK-SFHVURJKSA-N 1 0 292.443 3.384 40 5 CGBBRO CCOc1ccc2c(c1)nc1cc(Cl)ccc1[n+]2C ZINC000005700977 170130994 /nfs/dbraw/zinc/13/09/94/170130994.db2.gz DZSRHXYMNGGVRR-UHFFFAOYSA-N 1 0 273.743 3.265 40 5 CGBBRO CCCCCC[C@]1(C)OCO/C1=C\C[N+](C)(C)C ZINC000005792448 170140725 /nfs/dbraw/zinc/14/07/25/170140725.db2.gz BEVNKHVHEJCPJB-LTBFUDJGSA-N 1 0 256.410 3.310 40 5 CGBBRO O=[N+]([O-])c1ccc(NCC[NH2+]C/C=C/c2ccccc2)cc1 ZINC000008435914 230370485 /nfs/dbraw/zinc/37/04/85/230370485.db2.gz VPKQOPXUUGRHQQ-QPJJXVBHSA-N 1 0 297.358 3.310 40 5 CGBBRO C[NH+](C)[C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000004975122 368559536 /nfs/dbraw/zinc/55/95/36/368559536.db2.gz TURYQPXPVGECME-OAHLLOKOSA-N 1 0 254.289 3.226 40 5 CGBBRO C[N+](C)(CCOc1ccccc1)Cc1cccs1 ZINC000000002148 368269581 /nfs/dbraw/zinc/26/95/81/368269581.db2.gz KYCIUIVANPKXLW-UHFFFAOYSA-N 1 0 262.398 3.404 40 5 in-man CGBBRO Cc1[nH]c2ccc([N+](=O)[O-])cc2c1CC[NH+]1CCCCC1 ZINC000001685322 169741593 /nfs/dbraw/zinc/74/15/93/169741593.db2.gz ZOOJQSXVBIECPW-UHFFFAOYSA-N 1 0 287.363 3.413 40 5 CGBBRO O=[N+]([O-])C1CCC(C2=CS[C@H]3CCCC[C@@H]3[NH2+]2)CC1 ZINC000001735535 280353158 /nfs/dbraw/zinc/35/31/58/280353158.db2.gz OPNMOFNWYVWOHA-BUCSNLDVSA-N 1 0 282.409 3.311 40 5 CGBBRO CC[NH2+]CCCc1cccc2nc3ccccc3nc12 ZINC000085390689 179047709 /nfs/dbraw/zinc/04/77/09/179047709.db2.gz QCYBSGXOOUZMNO-UHFFFAOYSA-N 1 0 265.360 3.325 40 5 CGBBRO C[NH+](C)[C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000001662427 368427452 /nfs/dbraw/zinc/42/74/52/368427452.db2.gz TURYQPXPVGECME-HNNXBMFYSA-N 1 0 254.289 3.226 40 5 CGBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccccc1)CCC2 ZINC000004029147 368527472 /nfs/dbraw/zinc/52/74/72/368527472.db2.gz FWQJGKVXIDRPGT-PZEDNMLSSA-N 1 0 288.411 3.253 40 5 CGBBRO C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1 ZINC000001726178 169751376 /nfs/dbraw/zinc/75/13/76/169751376.db2.gz ALRGBJGGAUWMJT-UHFFFAOYSA-N 1 0 298.406 3.068 40 5 CGBBRO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCC1 ZINC000041690144 184553241 /nfs/dbraw/zinc/55/32/41/184553241.db2.gz JQBVARXKZLIYPH-XWTMOSNGSA-N 1 0 298.491 3.065 40 5 CGBBRO C[C@@H]1C[N+](Cc2ccccc2)(Cc2ccccc2)O[C@H]1O ZINC000003151201 297496821 /nfs/dbraw/zinc/49/68/21/297496821.db2.gz DNZYVJMPVPIUFD-CRAIPNDOSA-N 1 0 284.379 3.103 40 5 CGBBRO O=[N+]([O-])c1ccc(/C=C\[n+]2ccc3ccccc3c2)o1 ZINC000017106458 170725282 /nfs/dbraw/zinc/72/52/82/170725282.db2.gz YLEJLAVIMIGUGC-NTMALXAHSA-N 1 0 267.264 3.256 40 5 CGBBRO O=[N+]([O-])[C@H]1CCC[C@@H](C2=CS[C@@H]3CCCC[C@H]3[NH2+]2)C1 ZINC000005328188 280353213 /nfs/dbraw/zinc/35/32/13/280353213.db2.gz GESRXNOUXNOQGC-GFQSEFKGSA-N 1 0 282.409 3.311 40 5 CGBBRO O=[N+]([O-])C1CCC(C2=CS[C@@H]3CCCC[C@@H]3[NH2+]2)CC1 ZINC000001735533 368436689 /nfs/dbraw/zinc/43/66/89/368436689.db2.gz OPNMOFNWYVWOHA-CXHDDBMJSA-N 1 0 282.409 3.311 40 5 CGBBRO C[C@@H]([NH3+])[C@@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000001595050 169721355 /nfs/dbraw/zinc/72/13/55/169721355.db2.gz VDGUOULOJFVJCZ-PIGZYNQJSA-N 1 0 251.329 3.374 40 5 CGBBRO O=[N+]([O-])[C@H]1CCC[C@@H](C2=CS[C@H]3CCCC[C@H]3[NH2+]2)C1 ZINC000005328189 170085886 /nfs/dbraw/zinc/08/58/86/170085886.db2.gz GESRXNOUXNOQGC-CZXHOFHRSA-N 1 0 282.409 3.311 40 5 CGBBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[N+]1(C)CCCC1)C2 ZINC000004350114 391920995 /nfs/dbraw/zinc/92/09/95/391920995.db2.gz DLBBKYDCFBRYEZ-ZMSDIMECSA-N 1 0 266.449 3.458 40 5 CGBBRO CC(C)[N+](C)(C)C[C@H](O)COc1cccc2ccccc21 ZINC000005003998 170053592 /nfs/dbraw/zinc/05/35/92/170053592.db2.gz VOPWPUXOWBDNBN-INIZCTEOSA-N 1 0 288.411 3.064 40 5 in-man CGBBRO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[N+]1(C)CCCC1 ZINC000252505289 527807987 /nfs/dbraw/zinc/80/79/87/527807987.db2.gz JQBVARXKZLIYPH-TVFCKZIOSA-N 1 0 298.491 3.065 40 5 CGBBRO NC(=[NH2+])S[C@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21 ZINC000013099139 283261992 /nfs/dbraw/zinc/26/19/92/283261992.db2.gz FRPGRRFCZNFUPG-ZDUSSCGKSA-N 1 0 285.328 3.291 40 5 in-vitro CGBBRO c1ccc2c(c1)cc1ccccc1c2CN1CC[NH2+]CC1 ZINC000034742755 368977949 /nfs/dbraw/zinc/97/79/49/368977949.db2.gz XOMAHPANTKOFLM-UHFFFAOYSA-N 1 0 276.383 3.398 40 5 CGBBRO CC[N+](C)(CC)c1ccc(C)c(OC(=O)N(C)C)c1 ZINC000001718626 281354232 /nfs/dbraw/zinc/35/42/32/281354232.db2.gz NHHXGKVPLXQIFS-UHFFFAOYSA-N 1 0 265.377 3.032 40 5 CGBBRO CCC[NH2+]CCOc1cccc2nc3ccccc3nc21 ZINC000085390834 179047638 /nfs/dbraw/zinc/04/76/38/179047638.db2.gz OCKKOBGBQPSYTD-UHFFFAOYSA-N 1 0 281.359 3.161 40 5 CGBBRO CC(C)[NH2+]Cc1cccc2nc3ccccc3nc12 ZINC000085390715 179048061 /nfs/dbraw/zinc/04/80/61/179048061.db2.gz WURILLXKCCIFPL-UHFFFAOYSA-N 1 0 251.333 3.281 40 5 CGBBRO Cc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008411628 170335119 /nfs/dbraw/zinc/33/51/19/170335119.db2.gz YQJRGGLCEGNBSD-UHFFFAOYSA-N 1 0 285.347 3.105 40 5 CGBBRO CC[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000004806544 368558024 /nfs/dbraw/zinc/55/80/24/368558024.db2.gz NKLPFSZKMVOBNM-OFQRWUPVSA-N 1 0 254.438 3.314 40 5 CGBBRO CCCCCC[C@@]1(C)OCO/C1=C\C[N+](C)(C)C ZINC000005792441 170140607 /nfs/dbraw/zinc/14/06/07/170140607.db2.gz BEVNKHVHEJCPJB-BAAYTWLHSA-N 1 0 256.410 3.310 40 5 CGBBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCC1 ZINC000041690138 184553330 /nfs/dbraw/zinc/55/33/30/184553330.db2.gz JQBVARXKZLIYPH-BSDSXHPESA-N 1 0 298.491 3.065 40 5 CGBBRO NC(=[NH2+])S[C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000006582884 283261962 /nfs/dbraw/zinc/26/19/62/283261962.db2.gz ZCUZLFRPAKXHOZ-ZDUSSCGKSA-N 1 0 285.328 3.291 40 5 CGBBRO C[N+](C)(C)CCOC(=O)Oc1ccc2ccccc2c1 ZINC000006469477 170203221 /nfs/dbraw/zinc/20/32/21/170203221.db2.gz CHDDEZXFDVSAPB-UHFFFAOYSA-N 1 0 274.340 3.061 40 5 CGBBRO CCC[NH+](CCC)CCc1cccc([N+](=O)[O-])c1 ZINC000034080146 344937967 /nfs/dbraw/zinc/93/79/67/344937967.db2.gz MBYONJMRGQEVSK-UHFFFAOYSA-N 1 0 250.342 3.259 40 5 CGBBRO O=[N+]([O-])c1cccc2c[n+](Cc3ccccc3)ccc21 ZINC000001566248 368419838 /nfs/dbraw/zinc/41/98/38/368419838.db2.gz VAZPDZMZUJEZME-UHFFFAOYSA-N 1 0 265.292 3.084 40 5 CGBBRO CC(=O)O[C@@H]1[C@@H]2CCC[C@H]1CC[C@@H]2[N+]1(C)CCCCC1 ZINC000003177888 169865348 /nfs/dbraw/zinc/86/53/48/169865348.db2.gz KWKSYISARSAIJR-YVSFHVDLSA-N 1 0 280.432 3.127 40 5 CGBBRO C[C@H]([NH3+])[C@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000001595047 368422397 /nfs/dbraw/zinc/42/23/97/368422397.db2.gz VDGUOULOJFVJCZ-GTNSWQLSSA-N 1 0 251.329 3.374 40 5 CGBBRO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000058055207 369554056 /nfs/dbraw/zinc/55/40/56/369554056.db2.gz ORKCWYGFHJUIFC-LBPRGKRZSA-N 1 0 256.305 3.446 40 5 CGBBRO Cc1ccc(C[NH2+]Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007538089 368572463 /nfs/dbraw/zinc/57/24/63/368572463.db2.gz AQPPLYLPDOHBJU-UHFFFAOYSA-N 1 0 256.305 3.193 40 5 CGBBRO CCc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006870937 529651899 /nfs/dbraw/zinc/65/18/99/529651899.db2.gz DTYUDAXTKUTGHS-UHFFFAOYSA-N 1 0 299.374 3.359 40 5 CGBBRO CCC[NH2+]Cc1cccc2nc3ccccc3nc12 ZINC000085392858 179048543 /nfs/dbraw/zinc/04/85/43/179048543.db2.gz BVOCAYWLRMHBPM-UHFFFAOYSA-N 1 0 251.333 3.283 40 5 CGBBRO CC(=O)O[C@@H]1[C@@H]2CCC[C@H]1CC[C@H]2[N+]1(C)CCCCC1 ZINC000005003805 170053616 /nfs/dbraw/zinc/05/36/16/170053616.db2.gz KWKSYISARSAIJR-HZMVEIRTSA-N 1 0 280.432 3.127 40 5 CGBBRO C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000000155088 368305138 /nfs/dbraw/zinc/30/51/38/368305138.db2.gz AKMXALUKLMSKMK-UHFFFAOYSA-N 1 0 254.353 3.124 40 5 CGBBRO C[N+]1(Cc2ccccc2)CCC[C@@H]1c1ccc(N)nc1 ZINC000019701775 368759702 /nfs/dbraw/zinc/75/97/02/368759702.db2.gz PUHXBHUWCKYEFK-QRIPLOBPSA-N 1 0 268.384 3.146 40 5 biogenic,in-vitro CGBBRO O=[N+]([O-])c1ccc(C[NH2+]CCc2ccccc2F)cc1 ZINC000020047645 368795966 /nfs/dbraw/zinc/79/59/66/368795966.db2.gz GVHAUCUKVOFWBN-UHFFFAOYSA-N 1 0 274.295 3.066 40 5 CGBBRO CCC[n+]1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1 ZINC000226778016 376373174 /nfs/dbraw/zinc/37/31/74/376373174.db2.gz MGWKAPSWBIRQNJ-UHFFFAOYSA-N 1 0 284.295 3.101 40 5 CGBBRO C[N+]1(C)[C@@H]2CCC[C@H]1CC(OC(=O)c1ccccc1)C2 ZINC000000485495 169653786 /nfs/dbraw/zinc/65/37/86/169653786.db2.gz YTYIVMLMRFPEDG-XYPWUTKMSA-N 1 0 274.384 3.003 40 5 CGBBRO C[N@@H+]1CC[C@@]23CC=CC[C@@H]2[C@@H]1Cc1ccc([N+](=O)[O-])cc13 ZINC000005158870 170072176 /nfs/dbraw/zinc/07/21/76/170072176.db2.gz TYALTDRESBQHEV-PVAVHDDUSA-N 1 0 284.359 3.059 40 5 CGBBRO CCOc1ccc2nc3cc(Cl)ccc3[n+](C)c2c1 ZINC000005699031 170130277 /nfs/dbraw/zinc/13/02/77/170130277.db2.gz XPFKIXXRAKKBFP-UHFFFAOYSA-N 1 0 273.743 3.265 40 5 CGBBRO C[C@@H]([C@@H](O)c1ccccc1)[N+](C)(C)Cc1ccccc1 ZINC000000156772 368305436 /nfs/dbraw/zinc/30/54/36/368305436.db2.gz GEBWLJOOGXIBCH-MAUKXSAKSA-N 1 0 270.396 3.385 40 5 CGBBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[N+]1(C)CCCC1)C2 ZINC000004350117 368544490 /nfs/dbraw/zinc/54/44/90/368544490.db2.gz DLBBKYDCFBRYEZ-INMHGKMJSA-N 1 0 266.449 3.458 40 5 CGBBRO C[NH+](C)CCCNc1c2ccccc2sc1[N+](=O)[O-] ZINC000004488685 368547239 /nfs/dbraw/zinc/54/72/39/368547239.db2.gz MNMLYJKQYUNBKK-UHFFFAOYSA-N 1 0 279.365 3.173 40 5 CGBBRO Cn1c(C=Cc2ccc([N+](=O)[O-])cc2)[o+]c2ccccc21 ZINC000017145604 368728190 /nfs/dbraw/zinc/72/81/90/368728190.db2.gz YIMXYLYSEDLJRF-FLIBITNWSA-N 1 0 281.291 3.336 40 5 CGBBRO CC(=O)O[C@H]1[C@@H]2CCC[C@H]1CC[C@@H]2[N+]1(C)CCCCC1 ZINC000000354052 169615535 /nfs/dbraw/zinc/61/55/35/169615535.db2.gz KWKSYISARSAIJR-VVLHAWIVSA-N 1 0 280.432 3.127 40 5 CGBBRO NC(=[NH2+])S[C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000016890130 274931914 /nfs/dbraw/zinc/93/19/14/274931914.db2.gz ZCUZLFRPAKXHOZ-CYBMUJFWSA-N 1 0 285.328 3.291 40 5 CGBBRO Cn1c(C=Cc2ccc([N+](=O)[O-])cc2)[o+]c2ccccc21 ZINC000006519974 170209030 /nfs/dbraw/zinc/20/90/30/170209030.db2.gz YIMXYLYSEDLJRF-DHZHZOJOSA-N 1 0 281.291 3.336 40 5 CGBBRO CC1=C[C@@H](C)[C@H]2CO[C@H](C3=CCC[N+](C)(C)C3)[C@@H]1[C@H]2C ZINC000004064732 281690002 /nfs/dbraw/zinc/69/00/02/281690002.db2.gz UTSXCLQQDIBOGU-FEFYEGHMSA-N 1 0 276.444 3.256 40 5 CGBBRO C[N+]1(CCC(=O)c2ccco2)CC2CCC(CC2)C1 ZINC000001615806 368423306 /nfs/dbraw/zinc/42/33/06/368423306.db2.gz XHNQBPQYDLJHKL-UHFFFAOYSA-N 1 0 262.373 3.119 40 5 in-vitro CGBBRO O=[N+]([O-])C1CCC(C2=CS[C@H]3CCCC[C@H]3[NH2+]2)CC1 ZINC000001735534 368436673 /nfs/dbraw/zinc/43/66/73/368436673.db2.gz OPNMOFNWYVWOHA-YZVRNYIASA-N 1 0 282.409 3.311 40 5 CGBBRO COc1cc2c(cc1O)C[N@+](C)(Cc1ccccc1)CC2 ZINC000245240241 277852909 /nfs/dbraw/zinc/85/29/09/277852909.db2.gz OWVYOEQQPFZNMY-IBGZPJMESA-O 1 0 284.379 3.104 40 5 CGBBRO Cc1ccc(C(=O)c2ccccc2)cc1C[N+](C)(C)C ZINC000001574242 368418804 /nfs/dbraw/zinc/41/88/04/368418804.db2.gz XHFBZMWCKMQCSG-UHFFFAOYSA-N 1 0 268.380 3.432 40 5 CGBBRO C[NH+](C)CCCNc1sc2ccccc2c1[N+](=O)[O-] ZINC000004488694 368547144 /nfs/dbraw/zinc/54/71/44/368547144.db2.gz KTQLBRRWCYQKFA-UHFFFAOYSA-N 1 0 279.365 3.173 40 5 CGBBRO C[C@@]1(O)CC[N+](Cc2ccccc2)(Cc2ccccc2)O1 ZINC000059366692 392117557 /nfs/dbraw/zinc/11/75/57/392117557.db2.gz PCPHCAIWMNZQSI-SFHVURJKSA-N 1 0 284.379 3.247 40 5 CGBBRO CC[n+]1cccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1 ZINC000226778208 276656317 /nfs/dbraw/zinc/65/63/17/276656317.db2.gz UANYPDOSLBZLER-UHFFFAOYSA-N 1 0 284.295 3.019 40 5 CGBBRO O=[N+]([O-])c1ccc(/C=C/[n+]2ccc3ccccc3c2)o1 ZINC000001565739 368419521 /nfs/dbraw/zinc/41/95/21/368419521.db2.gz YLEJLAVIMIGUGC-CSKARUKUSA-N 1 0 267.264 3.256 40 5 CGBBRO O=[N+]([O-])c1ccc2c(ccc3[o+]c4ccccc4n32)c1 ZINC000001870590 169761636 /nfs/dbraw/zinc/76/16/36/169761636.db2.gz BQVPUNOCWIEZCC-UHFFFAOYSA-N 1 0 265.248 3.233 40 5 CGBBRO COc1ccc(C[n+]2ccc3c(cccc3[N+](=O)[O-])c2)cc1 ZINC000001585524 368420841 /nfs/dbraw/zinc/42/08/41/368420841.db2.gz OGBSASCGHMAXJA-UHFFFAOYSA-N 1 0 295.318 3.092 40 5 CGBBRO CC[N+](C)(CCO)[C@@H](Cc1ccccc1)c1ccccc1 ZINC000001595164 368421900 /nfs/dbraw/zinc/42/19/00/368421900.db2.gz BJCCWTVUEOJQIR-XJDOXCRVSA-N 1 0 284.423 3.429 40 5 CGBBRO Brc1ccc2c[n+]3ccccc3cc2c1 ZINC000001713664 275372826 /nfs/dbraw/zinc/37/28/26/275372826.db2.gz KHHYLRJGNLNWSB-UHFFFAOYSA-N 1 0 259.126 3.341 40 5 CGBBRO Nc1ccc2nc3c4ccccc4c(=[NH2+])cc-3oc2c1 ZINC000004272017 283275089 /nfs/dbraw/zinc/27/50/89/283275089.db2.gz PNEZKPARQSZCID-UHFFFAOYSA-N 1 0 261.284 3.147 40 5 CGBBRO C[NH+](C)CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000001570584 273797639 /nfs/dbraw/zinc/79/76/39/273797639.db2.gz OSANCIWQZKYGKB-UHFFFAOYSA-N 1 0 283.331 3.264 40 5 CGBBRO C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccncc1 ZINC000072238805 280177790 /nfs/dbraw/zinc/17/77/90/280177790.db2.gz MFWUGLVAZFNJAW-UHFFFAOYSA-N 1 0 293.394 3.141 40 5 CGBBRO CCc1cc([N+](=O)[O-])cc2nc(-c3ccc[n+](CC)c3)oc21 ZINC000226234652 189769839 /nfs/dbraw/zinc/76/98/39/189769839.db2.gz IWCFWRLWSFPNJW-UHFFFAOYSA-N 1 0 298.322 3.273 40 5 CGBBRO COc1cc2c(cc1O)C[N@@+](C)(Cc1ccccc1)CC2 ZINC000245240242 376802687 /nfs/dbraw/zinc/80/26/87/376802687.db2.gz OWVYOEQQPFZNMY-LJQANCHMSA-O 1 0 284.379 3.104 40 5 CGBBRO C[C@H]([NH3+])[C@@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000001595049 169721584 /nfs/dbraw/zinc/72/15/84/169721584.db2.gz VDGUOULOJFVJCZ-APPDUMDISA-N 1 0 251.329 3.374 40 5 CGBBRO C[N+](C)(CCNCc1ccccc1)Cc1ccccc1 ZINC000004878798 170035469 /nfs/dbraw/zinc/03/54/69/170035469.db2.gz FGSWNNVWVDEWHP-UHFFFAOYSA-N 1 0 269.412 3.053 40 5 CGBBRO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[N+]1(C)CCCC1 ZINC000226170102 189770335 /nfs/dbraw/zinc/77/03/35/189770335.db2.gz JQBVARXKZLIYPH-XDNAFOTISA-N 1 0 298.491 3.065 40 5 CGBBRO CC(C)[N+](C)(C)C[C@@H](O)COc1cccc2ccccc21 ZINC000000000653 169502253 /nfs/dbraw/zinc/50/22/53/169502253.db2.gz VOPWPUXOWBDNBN-MRXNPFEDSA-N 1 0 288.411 3.064 40 5 in-man CGBBRO CC1=C[C@@H](C)[C@H]2CO[C@H](C3=CCC[N+](C)(C)C3)[C@@H]1[C@@H]2C ZINC000000491251 368378965 /nfs/dbraw/zinc/37/89/65/368378965.db2.gz UTSXCLQQDIBOGU-SAZZBMJHSA-N 1 0 276.444 3.256 40 5 CGBBRO C[N+]1(C)CCCC(c2ccccc2)(c2ccccc2)[C@@H](O)C1 ZINC000001577620 368420489 /nfs/dbraw/zinc/42/04/89/368420489.db2.gz KTNUVEVUPCPDIR-IBGZPJMESA-N 1 0 296.434 3.204 40 5 CGBBRO O=[N+]([O-])c1cccc(C[NH2+]Cc2ccc(F)cc2)c1 ZINC000016399863 368712714 /nfs/dbraw/zinc/71/27/14/368712714.db2.gz XCFOSYNXFIRPHX-UHFFFAOYSA-N 1 0 260.268 3.024 40 5 CGBBRO CCCC[N+](CCCC)(CCCC)CCOC(N)=O ZINC000005700854 170130928 /nfs/dbraw/zinc/13/09/28/170130928.db2.gz AECLXZAIOBQYLJ-UHFFFAOYSA-O 1 0 273.441 3.299 40 5 CGBBRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OCC[N+]1(C)CCCC1)C2 ZINC000004834306 368558704 /nfs/dbraw/zinc/55/87/04/368558704.db2.gz DLBBKYDCFBRYEZ-YQQAZPJKSA-N 1 0 266.449 3.458 40 5 CGBBRO C[N+]1(C)[C@@H]2CCC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000100745361 370282425 /nfs/dbraw/zinc/28/24/25/370282425.db2.gz YTYIVMLMRFPEDG-ZSHCYNCHSA-N 1 0 274.384 3.003 40 5 CGBBRO C[C@@H]1C[N+](Cc2ccccc2)(Cc2ccccc2)O[C@@H]1O ZINC000003151203 169860303 /nfs/dbraw/zinc/86/03/03/169860303.db2.gz DNZYVJMPVPIUFD-QAPCUYQASA-N 1 0 284.379 3.103 40 5 CGBBRO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)C[N+]1(C)CCCC1 ZINC000252505290 571971663 /nfs/dbraw/zinc/97/16/63/571971663.db2.gz JQBVARXKZLIYPH-XMTFNYHQSA-N 1 0 298.491 3.065 40 5 CGBBRO