smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(F)cccc1C[N@H+]1CC[C@@H](CF)C1 ZINC000711494282 712306232 /nfs/dbraw/zinc/30/62/32/712306232.db2.gz YUZXXWPMDFKSAD-VIFPVBQESA-N 0 1 227.254 2.323 10 10 BECEMN Cc1cc(Cl)c(Cl)c(C[NH3+])c1[O-] ZINC000029225499 178060878 /nfs/dbraw/zinc/06/08/78/178060878.db2.gz FATRYTYIYRQJRH-UHFFFAOYSA-N 0 1 206.072 2.466 10 10 BECEMN CCC(CC)N(C)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000036194915 168369563 /nfs/dbraw/zinc/36/95/63/168369563.db2.gz MMZVSQMFXLRSRI-ZDUSSCGKSA-N 0 1 247.342 2.263 10 10 BECEMN N#[N+][N-]CCn1[nH]c(C2CCC2)cc1=O ZINC000409437071 343842269 /nfs/dbraw/zinc/84/22/69/343842269.db2.gz DEGHXQHUEALNJB-UHFFFAOYSA-N 0 1 207.237 2.167 10 10 BECEMN [N-]=[N+]=NCCc1n[nH]c2c1CSCC2 ZINC000409438845 343845443 /nfs/dbraw/zinc/84/54/43/343845443.db2.gz MRCCXAKAGKTLBZ-UHFFFAOYSA-N 0 1 209.278 2.052 10 10 BECEMN CC(C)(C)c1cc(=O)n(CC[N-][N+]#N)[nH]1 ZINC000409440141 343850895 /nfs/dbraw/zinc/85/08/95/343850895.db2.gz SDUSYWIJOBBJRV-UHFFFAOYSA-N 0 1 209.253 2.197 10 10 BECEMN CNc1cc(Nc2ccc(N)cc2)nc(C)n1 ZINC000258665268 345785151 /nfs/dbraw/zinc/78/51/51/345785151.db2.gz HPDYLHXOWYPXRY-UHFFFAOYSA-N 0 1 229.287 2.153 10 10 BECEMN CC(C)=CCc1cc(C=O)cc(O)c1O ZINC000039096513 188290638 /nfs/dbraw/zinc/29/06/38/188290638.db2.gz DIYXVDVQPLASLL-UHFFFAOYSA-N 0 1 206.241 2.419 10 10 BECEMN [O-]c1ccc2ccccc2c1C[NH2+]CCCCO ZINC000193280414 183051709 /nfs/dbraw/zinc/05/17/09/183051709.db2.gz VDEYPRMYNVKWHM-UHFFFAOYSA-N 0 1 245.322 2.408 10 10 BECEMN CCCN(C)c1ccc2c(c1)NC(=O)[C@H]2NCC ZINC000036194642 169088569 /nfs/dbraw/zinc/08/85/69/169088569.db2.gz UXKZUFBZRDLLBK-ZDUSSCGKSA-N 0 1 247.342 2.136 10 10 BECEMN Oc1ccc(Cl)cc1CNCc1ncc[nH]1 ZINC000070819490 183273037 /nfs/dbraw/zinc/27/30/37/183273037.db2.gz RXICTUFROCSCQW-UHFFFAOYSA-N 0 1 237.690 2.059 10 10 BECEMN CC(=O)c1cc(O)c(O)cc1Br ZINC000575687824 387377907 /nfs/dbraw/zinc/37/79/07/387377907.db2.gz YOFKXCPIVVDUJH-UHFFFAOYSA-N 0 1 231.045 2.063 10 10 BECEMN COC[C@H](C)[NH2+]Cc1c([O-])cccc1Cl ZINC000083551146 174548610 /nfs/dbraw/zinc/54/86/10/174548610.db2.gz OUPNIQPMDLKMRG-QMMMGPOBSA-N 0 1 229.707 2.170 10 10 BECEMN [NH3+][C@H](CF)c1ccc(Br)cc1[O-] ZINC000238684546 345108931 /nfs/dbraw/zinc/10/89/31/345108931.db2.gz KNIXWUQOLVUPFB-SSDOTTSWSA-N 0 1 234.068 2.124 10 10 BECEMN Oc1ccc(CNCc2cccs2)cc1O ZINC000020138902 183270242 /nfs/dbraw/zinc/27/02/42/183270242.db2.gz VARSXUAMPUJSCG-UHFFFAOYSA-N 0 1 235.308 2.449 10 10 BECEMN CCCN(c1ccc2c(c1)NC(=O)[C@H]2N)C(C)C ZINC000036194612 169182775 /nfs/dbraw/zinc/18/27/75/169182775.db2.gz ANBPAVDJURXTTN-ZDUSSCGKSA-N 0 1 247.342 2.263 10 10 BECEMN CCCN[C@H]1c2ccc(N(C)CC)cc2NC1=O ZINC000036194520 169281274 /nfs/dbraw/zinc/28/12/74/169281274.db2.gz CXRQIAQULJTNDQ-ZDUSSCGKSA-N 0 1 247.342 2.136 10 10 BECEMN C[C@@H]1CCCCN1c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000057579809 132365837 /nfs/dbraw/zinc/36/58/37/132365837.db2.gz PIKGCJHOAHRMBZ-NOZJJQNGSA-N 0 1 245.326 2.017 10 10 BECEMN CCOC(=O)C(C=O)c1ccc(C)cc1 ZINC000205084690 170179962 /nfs/dbraw/zinc/17/99/62/170179962.db2.gz FDUGEJSQIRWIKE-DHZHZOJOSA-N 0 1 206.241 2.457 10 10 BECEMN CCOC(=O)C(=CO)c1ccccc1C ZINC000100270107 170180294 /nfs/dbraw/zinc/18/02/94/170180294.db2.gz NFFVYZINOHIIAI-DHZHZOJOSA-N 0 1 206.241 2.457 10 10 BECEMN COC1CC([NH2+]Cc2c([O-])cccc2Cl)C1 ZINC000230689668 641087703 /nfs/dbraw/zinc/08/77/03/641087703.db2.gz LDXXQOWTPHATTK-UHFFFAOYSA-N 0 1 241.718 2.313 10 10 BECEMN Clc1cnc(Sc2c[nH]nn2)s1 ZINC000306954968 351379891 /nfs/dbraw/zinc/37/98/91/351379891.db2.gz PNDGNTVSZRUOBL-UHFFFAOYSA-N 0 1 218.694 2.066 10 10 BECEMN [NH3+][C@H](CF)c1cc(Br)ccc1[O-] ZINC000238683788 361178563 /nfs/dbraw/zinc/17/85/63/361178563.db2.gz UETZHZRWXYESKC-SSDOTTSWSA-N 0 1 234.068 2.124 10 10 BECEMN CCCN(CC)c1ccc2c(c1)NC(=O)[C@H]2NC ZINC000036194603 169133657 /nfs/dbraw/zinc/13/36/57/169133657.db2.gz JOGIXLVAEGNYGR-ZDUSSCGKSA-N 0 1 247.342 2.136 10 10 BECEMN CCCN(CC)c1ccc2c(c1)NC(=O)[C@@H]2NC ZINC000102453768 169133754 /nfs/dbraw/zinc/13/37/54/169133754.db2.gz JOGIXLVAEGNYGR-CYBMUJFWSA-N 0 1 247.342 2.136 10 10 BECEMN CC(C)[C@@H](C)N(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194897 167370259 /nfs/dbraw/zinc/37/02/59/167370259.db2.gz CUYBIMIGWGCMOL-NOZJJQNGSA-N 0 1 247.342 2.119 10 10 BECEMN C[C@@H]1COC[C@H](C)N1Cc1ccc(N(C)C)cc1 ZINC000093606551 177299219 /nfs/dbraw/zinc/29/92/19/177299219.db2.gz DKFCUYFJDMIVMH-BETUJISGSA-N 0 1 248.370 2.362 10 10 BECEMN CC[N@@H+](Cc1cccc(F)c1[O-])[C@@H]1CCOC1 ZINC000310524655 634156498 /nfs/dbraw/zinc/15/64/98/634156498.db2.gz MTLMRMYWHKMFOP-LLVKDONJSA-N 0 1 239.290 2.142 10 10 BECEMN Cc1cc2c(ccc([O-])c2C[NH+](C)C)n1C ZINC000039110003 178277704 /nfs/dbraw/zinc/27/77/04/178277704.db2.gz XUUTUARTXYDRFI-UHFFFAOYSA-N 0 1 218.300 2.254 10 10 BECEMN Cc1n[nH]c(C2CCOCC2)c1CN=[N+]=[N-] ZINC000409441998 343856528 /nfs/dbraw/zinc/85/65/28/343856528.db2.gz WAZTWAMBUSDUDE-UHFFFAOYSA-N 0 1 221.264 2.422 10 10 BECEMN CCCCC([O-])=C([N+]#N)c1ccccc1 ZINC000584616478 358281460 /nfs/dbraw/zinc/28/14/60/358281460.db2.gz KYQRQBQGNPLWQT-UHFFFAOYSA-N 0 1 202.257 2.465 10 10 BECEMN CCCN(c1ccc2c(c1)NC(=O)[C@@H]2N)C1CC1 ZINC000102453820 169182202 /nfs/dbraw/zinc/18/22/02/169182202.db2.gz GIKHQCSWOMCZPZ-CYBMUJFWSA-N 0 1 245.326 2.017 10 10 BECEMN CCCN[C@@H]1c2ccc(N(C)CC)cc2NC1=O ZINC000102453620 169290670 /nfs/dbraw/zinc/29/06/70/169290670.db2.gz CXRQIAQULJTNDQ-CYBMUJFWSA-N 0 1 247.342 2.136 10 10 BECEMN COc1ccc(CNCc2cn[nH]c2)cc1C ZINC000038006362 175108721 /nfs/dbraw/zinc/10/87/21/175108721.db2.gz CVKNZHGQQQITMA-UHFFFAOYSA-N 0 1 231.299 2.017 10 10 BECEMN Cc1cc(C[NH3+])c([O-])c(C(F)(F)F)c1 ZINC000039105415 343384845 /nfs/dbraw/zinc/38/48/45/343384845.db2.gz ZXACLLAJFKCHIT-UHFFFAOYSA-N 0 1 205.179 2.178 10 10 BECEMN CC(C)(C)c1n[nH]c(Cc2ccc(N)cc2)n1 ZINC000072236635 187276708 /nfs/dbraw/zinc/27/67/08/187276708.db2.gz UBAMVCPPUMVYRE-UHFFFAOYSA-N 0 1 230.315 2.275 10 10 BECEMN CC(C)(C)c1nc(Cc2ccc(N)cc2)n[nH]1 ZINC000072236635 187276710 /nfs/dbraw/zinc/27/67/10/187276710.db2.gz UBAMVCPPUMVYRE-UHFFFAOYSA-N 0 1 230.315 2.275 10 10 BECEMN CC(=O)c1cc(Cl)cc(C[NH+](C)C)c1[O-] ZINC000037322860 348319695 /nfs/dbraw/zinc/31/96/95/348319695.db2.gz BREIQWJAIDUWGI-UHFFFAOYSA-N 0 1 227.691 2.310 10 10 BECEMN [NH3+][C@@H](CF)c1cc(Br)ccc1[O-] ZINC000238572472 361156480 /nfs/dbraw/zinc/15/64/80/361156480.db2.gz UETZHZRWXYESKC-ZETCQYMHSA-N 0 1 234.068 2.124 10 10 BECEMN Cc1ccc([C@H](C)N2CCOCC2)c(O)c1 ZINC000132445804 371824845 /nfs/dbraw/zinc/82/48/45/371824845.db2.gz USFGJYGEELEEHS-NSHDSACASA-N 0 1 221.300 2.094 10 10 BECEMN COc1ccc(N(C)Cc2ccc(CN)o2)cc1 ZINC000052541806 175136428 /nfs/dbraw/zinc/13/64/28/175136428.db2.gz FEYFZADOWDSOGR-UHFFFAOYSA-N 0 1 246.310 2.383 10 10 BECEMN CCO[C@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C1 ZINC000701663436 712026947 /nfs/dbraw/zinc/02/69/47/712026947.db2.gz XWLNKAHITIFJEV-NSHDSACASA-N 0 1 239.290 2.142 10 10 BECEMN C[N@@H+](CCCF)Cc1cccc(F)c1[O-] ZINC000716625166 712568037 /nfs/dbraw/zinc/56/80/37/712568037.db2.gz AEROYZAJFZMGON-UHFFFAOYSA-N 0 1 215.243 2.323 10 10 BECEMN Cc1ccc(CNCc2ccc(N)cc2)o1 ZINC000053040478 178616711 /nfs/dbraw/zinc/61/67/11/178616711.db2.gz FGEYUTJMBITEAZ-UHFFFAOYSA-N 0 1 216.284 2.460 10 10 BECEMN [O-]c1c(O)c(Cl)c2c(c1Cl)CC[NH2+]CC2 ZINC000035570418 183254975 /nfs/dbraw/zinc/25/49/75/183254975.db2.gz XCJPKGFHOXKLBP-UHFFFAOYSA-N 0 1 248.109 2.093 10 10 BECEMN NCOc1ccc(COc2ccc(N)cc2)cc1 ZINC000038609485 384089337 /nfs/dbraw/zinc/08/93/37/384089337.db2.gz ARJNPAHQVKCTJV-UHFFFAOYSA-N 0 1 244.294 2.143 10 10 BECEMN C[C@H]1CCCCN1CC(=O)Nc1ccc(N)cc1 ZINC000022155991 177073540 /nfs/dbraw/zinc/07/35/40/177073540.db2.gz XCFFFTXLLSMPLU-NSHDSACASA-N 0 1 247.342 2.082 10 10 BECEMN CC1(C)CCC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000134209296 345403609 /nfs/dbraw/zinc/40/36/09/345403609.db2.gz NTFTWIWFKXFDKL-UHFFFAOYSA-N 0 1 249.310 2.495 10 10 BECEMN N#[N+]C=C([O-])CC12CC3CC(CC(C3)C1)C2 ZINC000584627935 358297501 /nfs/dbraw/zinc/29/75/01/358297501.db2.gz UXLBJBWCPCIPSG-UHFFFAOYSA-N 0 1 218.300 2.463 10 10 BECEMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1cn[nH]c1 ZINC000038005849 183273010 /nfs/dbraw/zinc/27/30/10/183273010.db2.gz RFPJPCMXZKEGHA-UHFFFAOYSA-N 0 1 237.690 2.059 10 10 BECEMN CCCN(CCC)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000102452425 169153673 /nfs/dbraw/zinc/15/36/73/169153673.db2.gz WCVWUTKBLDCSPS-CYBMUJFWSA-N 0 1 247.342 2.265 10 10 BECEMN CCN[C@@H]1c2ccc(N(C)C(C)C)cc2NC1=O ZINC000102452770 170166033 /nfs/dbraw/zinc/16/60/33/170166033.db2.gz BGWALAUIKLBPPL-CYBMUJFWSA-N 0 1 247.342 2.134 10 10 BECEMN CC[C@H](C)CN(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194719 171275810 /nfs/dbraw/zinc/27/58/10/171275810.db2.gz ZOMBBNCHAAAFHM-TVQRCGJNSA-N 0 1 247.342 2.121 10 10 BECEMN Cc1ccc(O)c([C@@H](C)N2CCOCC2)c1 ZINC000132448956 345330632 /nfs/dbraw/zinc/33/06/32/345330632.db2.gz NPFFJFSLZQFCBB-LLVKDONJSA-N 0 1 221.300 2.094 10 10 BECEMN [O-]c1ccc2ccccc2c1C[NH2+]CCCO ZINC000020187878 183059670 /nfs/dbraw/zinc/05/96/70/183059670.db2.gz WDAYNQUDDUMGIU-UHFFFAOYSA-N 0 1 231.295 2.017 10 10 BECEMN CCCN(c1ccc2c(c1)NC(=O)[C@@H]2N)C(C)C ZINC000102453795 169182684 /nfs/dbraw/zinc/18/26/84/169182684.db2.gz ANBPAVDJURXTTN-CYBMUJFWSA-N 0 1 247.342 2.263 10 10 BECEMN Cc1ccc(O)c(C[N@@H+](C)C[C@H]2CCCO2)c1 ZINC000132953040 384263642 /nfs/dbraw/zinc/26/36/42/384263642.db2.gz CCEUUMMTSSVISD-CYBMUJFWSA-N 0 1 235.327 2.311 10 10 BECEMN CC[N@@H+](C)Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000126271447 384784714 /nfs/dbraw/zinc/78/47/14/384784714.db2.gz JXZCFHFANOJMPX-UHFFFAOYSA-N 0 1 244.678 2.406 10 10 BECEMN CC(C)Cc1n[nH]c(Cc2ccc(N)cc2)n1 ZINC000072236642 384841139 /nfs/dbraw/zinc/84/11/39/384841139.db2.gz RJOGTZXVDYNTJJ-UHFFFAOYSA-N 0 1 230.315 2.176 10 10 BECEMN CC(C)Cc1nc(Cc2ccc(N)cc2)n[nH]1 ZINC000072236642 384841146 /nfs/dbraw/zinc/84/11/46/384841146.db2.gz RJOGTZXVDYNTJJ-UHFFFAOYSA-N 0 1 230.315 2.176 10 10 BECEMN C[NH2+][C@H](C)c1cc(Br)ccc1[O-] ZINC000052067153 385631842 /nfs/dbraw/zinc/63/18/42/385631842.db2.gz YKNOTZCIAZEZII-ZCFIWIBFSA-N 0 1 230.105 2.435 10 10 BECEMN CCn1ccnc1NCc1ccc(N)cc1 ZINC000050614407 172227311 /nfs/dbraw/zinc/22/73/11/172227311.db2.gz TUISRIVTBJIMMU-UHFFFAOYSA-N 0 1 216.288 2.097 10 10 BECEMN COc1ccc2c(c1)CCN2Cc1cn[nH]c1C ZINC000127705045 175209196 /nfs/dbraw/zinc/20/91/96/175209196.db2.gz RMLIESWEZZQJBG-UHFFFAOYSA-N 0 1 243.310 2.289 10 10 BECEMN CCCCCN(C)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000036194703 168686850 /nfs/dbraw/zinc/68/68/50/168686850.db2.gz AKMYKXRVFUFGNZ-ZDUSSCGKSA-N 0 1 247.342 2.265 10 10 BECEMN [NH3+][C@@H](CCF)c1cc(Cl)ccc1[O-] ZINC000575439204 388627043 /nfs/dbraw/zinc/62/70/43/388627043.db2.gz PVIUJLIMUOMDKF-QMMMGPOBSA-N 0 1 203.644 2.405 10 10 BECEMN CN1CC[C@@H](Nc2c(N)cccc2Cl)C1 ZINC000042545204 173125408 /nfs/dbraw/zinc/12/54/08/173125408.db2.gz UTKOAOOZBVKKAX-MRVPVSSYSA-N 0 1 225.723 2.038 10 10 BECEMN Nc1ccc(Oc2ccnc(N)c2)cc1 ZINC000117440892 342994538 /nfs/dbraw/zinc/99/45/38/342994538.db2.gz BKLXHPZXSMBRMT-UHFFFAOYSA-N 0 1 201.229 2.038 10 10 BECEMN C[C@@H](O)CC[NH2+][C@H](C)c1cc(Cl)ccc1[O-] ZINC000134921180 384400159 /nfs/dbraw/zinc/40/01/59/384400159.db2.gz WJHNIIDFZPNJHZ-RKDXNWHRSA-N 0 1 243.734 2.467 10 10 BECEMN CCN[C@@H]1c2ccc(N(CC)CC)cc2NC1=O ZINC000102452216 170165745 /nfs/dbraw/zinc/16/57/45/170165745.db2.gz AYRKXFZPEBZOJY-CYBMUJFWSA-N 0 1 247.342 2.136 10 10 BECEMN CCn1ccnc1[C@H](N)c1ccc(N(C)C)cc1 ZINC000011735310 172230139 /nfs/dbraw/zinc/23/01/39/172230139.db2.gz LHUFNCJVPZIMMC-CYBMUJFWSA-N 0 1 244.342 2.017 10 10 BECEMN Cc1ncsc1-c1ccc(C[NH3+])c([O-])c1 ZINC000223321133 358224113 /nfs/dbraw/zinc/22/41/13/358224113.db2.gz FEERNGCQHPIBTC-UHFFFAOYSA-N 0 1 220.297 2.283 10 10 BECEMN N#[N+]C=C([O-])C12CC3CC(CC(C3)C1)C2 ZINC000004837086 368973225 /nfs/dbraw/zinc/97/32/25/368973225.db2.gz GONIHHFXBAOLKR-UHFFFAOYSA-N 0 1 204.273 2.073 10 10 BECEMN C[C@@H](O)CC[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] ZINC000134921142 384399639 /nfs/dbraw/zinc/39/96/39/384399639.db2.gz WJHNIIDFZPNJHZ-BDAKNGLRSA-N 0 1 243.734 2.467 10 10 BECEMN CCN[C@H]1c2ccc(N(C)C(C)C)cc2NC1=O ZINC000036193897 170149272 /nfs/dbraw/zinc/14/92/72/170149272.db2.gz BGWALAUIKLBPPL-ZDUSSCGKSA-N 0 1 247.342 2.134 10 10 BECEMN CCOC(=O)c1sc(-c2ccccc2)nc1O ZINC000100328651 170179070 /nfs/dbraw/zinc/17/90/70/170179070.db2.gz IWNAZVMFZGDCLB-FMIVXFBMSA-N 0 1 249.291 2.470 10 10 BECEMN CN1CC[C@H](Nc2c(N)cccc2Cl)C1 ZINC000042545202 173154056 /nfs/dbraw/zinc/15/40/56/173154056.db2.gz UTKOAOOZBVKKAX-QMMMGPOBSA-N 0 1 225.723 2.038 10 10 BECEMN C[C@@H]1CCCCN1CC(=O)Nc1ccc(N)cc1 ZINC000022155988 176069351 /nfs/dbraw/zinc/06/93/51/176069351.db2.gz XCFFFTXLLSMPLU-LLVKDONJSA-N 0 1 247.342 2.082 10 10 BECEMN [O-]c1c(F)cccc1C[N@H+]1CC[C@H](CF)C1 ZINC000711494280 712306337 /nfs/dbraw/zinc/30/63/37/712306337.db2.gz YUZXXWPMDFKSAD-SECBINFHSA-N 0 1 227.254 2.323 10 10 BECEMN [NH3+]C1(c2ccc(Br)cc2[O-])CCC1 ZINC000096877770 181333901 /nfs/dbraw/zinc/33/39/01/181333901.db2.gz NBCHNLYPYXSJLH-UHFFFAOYSA-N 0 1 242.116 2.493 10 10 BECEMN Oc1ccc(CNCc2ccc(O)c(O)c2)cc1 ZINC000083373588 183270639 /nfs/dbraw/zinc/27/06/39/183270639.db2.gz SIEAEVBCZYFTAX-UHFFFAOYSA-N 0 1 245.278 2.093 10 10 BECEMN CCCN(c1ccc2c(c1)NC(=O)[C@H]2N)C1CC1 ZINC000036194626 169182447 /nfs/dbraw/zinc/18/24/47/169182447.db2.gz GIKHQCSWOMCZPZ-ZDUSSCGKSA-N 0 1 245.326 2.017 10 10 BECEMN CCC[C@@H](C)N(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194930 169366464 /nfs/dbraw/zinc/36/64/64/169366464.db2.gz KYFSPRXFLOUGNA-NOZJJQNGSA-N 0 1 247.342 2.263 10 10 BECEMN CCN[C@H]1c2ccc(N(CC)CC)cc2NC1=O ZINC000036193560 170149698 /nfs/dbraw/zinc/14/96/98/170149698.db2.gz AYRKXFZPEBZOJY-ZDUSSCGKSA-N 0 1 247.342 2.136 10 10 BECEMN CCn1ccnc1[C@@H](N)c1ccc(N(C)C)cc1 ZINC000011735309 172229369 /nfs/dbraw/zinc/22/93/69/172229369.db2.gz LHUFNCJVPZIMMC-ZDUSSCGKSA-N 0 1 244.342 2.017 10 10 BECEMN [NH3+][C@@H](CF)c1ccc(Br)cc1[O-] ZINC000238573527 345080556 /nfs/dbraw/zinc/08/05/56/345080556.db2.gz KNIXWUQOLVUPFB-ZETCQYMHSA-N 0 1 234.068 2.124 10 10 BECEMN [NH3+]C1(c2cc(Br)ccc2[O-])CCC1 ZINC000096877778 181333921 /nfs/dbraw/zinc/33/39/21/181333921.db2.gz ZFWMTHWLEYTJPV-UHFFFAOYSA-N 0 1 242.116 2.493 10 10 BECEMN CC(C)(C)c1cc(=O)n(-c2ccc(N)cc2)[nH]1 ZINC000037543639 166543035 /nfs/dbraw/zinc/54/30/35/166543035.db2.gz ZDDSJLBAVKHHPG-UHFFFAOYSA-N 0 1 231.299 2.408 10 10 BECEMN CN1CCC[C@@H](Nc2c(N)cccc2Cl)C1 ZINC000040715835 173021305 /nfs/dbraw/zinc/02/13/05/173021305.db2.gz LBRVHTUQPJRASG-SECBINFHSA-N 0 1 239.750 2.428 10 10 BECEMN COC[C@@H](C)[NH2+]Cc1c([O-])cccc1Cl ZINC000083551148 491126472 /nfs/dbraw/zinc/12/64/72/491126472.db2.gz OUPNIQPMDLKMRG-MRVPVSSYSA-N 0 1 229.707 2.170 10 10 BECEMN CCCN(C)c1ccc2c(c1)NC(=O)[C@@H]2NCC ZINC000102453865 169088306 /nfs/dbraw/zinc/08/83/06/169088306.db2.gz UXKZUFBZRDLLBK-CYBMUJFWSA-N 0 1 247.342 2.136 10 10 BECEMN C[NH+](C)Cc1ccc(Br)cc1[O-] ZINC000258206855 385550101 /nfs/dbraw/zinc/55/01/01/385550101.db2.gz VUCWJBMLYNSYHD-UHFFFAOYSA-N 0 1 230.105 2.216 10 10 BECEMN C[C@H]1CCCCN1c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000057579812 132365778 /nfs/dbraw/zinc/36/57/78/132365778.db2.gz PIKGCJHOAHRMBZ-TVQRCGJNSA-N 0 1 245.326 2.017 10 10 BECEMN CC[C@H](C)N(CC)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194690 171311609 /nfs/dbraw/zinc/31/16/09/171311609.db2.gz YUCPNCZMEUGNLH-TVQRCGJNSA-N 0 1 247.342 2.263 10 10 BECEMN CN1CCC[C@H](Nc2c(N)cccc2Cl)C1 ZINC000040715834 173045735 /nfs/dbraw/zinc/04/57/35/173045735.db2.gz LBRVHTUQPJRASG-VIFPVBQESA-N 0 1 239.750 2.428 10 10 BECEMN CC[N@@H+](Cc1cccc(F)c1[O-])[C@H]1CCOC1 ZINC000310524656 632754252 /nfs/dbraw/zinc/75/42/52/632754252.db2.gz MTLMRMYWHKMFOP-NSHDSACASA-N 0 1 239.290 2.142 10 10 BECEMN Cc1cc(Cl)cc(C[N@H+](C)C[C@@H](C)O)c1O ZINC000130690594 178063181 /nfs/dbraw/zinc/06/31/81/178063181.db2.gz XPAWTJZMRODCBE-SECBINFHSA-N 0 1 243.734 2.167 10 10 BECEMN Cc1ccc([C@@H](C)N2CCOCC2)c(O)c1 ZINC000132445597 371824106 /nfs/dbraw/zinc/82/41/06/371824106.db2.gz USFGJYGEELEEHS-LLVKDONJSA-N 0 1 221.300 2.094 10 10 BECEMN CCCN(CCC)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000036193695 169154397 /nfs/dbraw/zinc/15/43/97/169154397.db2.gz WCVWUTKBLDCSPS-ZDUSSCGKSA-N 0 1 247.342 2.265 10 10 BECEMN Cc1ccc(O)c(C[N@@H+](C)C[C@@H]2CCCO2)c1 ZINC000132952825 384264733 /nfs/dbraw/zinc/26/47/33/384264733.db2.gz CCEUUMMTSSVISD-ZDUSSCGKSA-N 0 1 235.327 2.311 10 10 BECEMN C[C@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000052066670 384714146 /nfs/dbraw/zinc/71/41/46/384714146.db2.gz WPXYTMUWZPNGLQ-YFKPBYRVSA-N 0 1 216.078 2.174 10 10 BECEMN C[NH2+][C@@H](C)c1cc(Br)ccc1[O-] ZINC000052067152 385632435 /nfs/dbraw/zinc/63/24/35/385632435.db2.gz YKNOTZCIAZEZII-LURJTMIESA-N 0 1 230.105 2.435 10 10 BECEMN C[C@@H]1COC[C@@H](C)N1Cc1ccc(N(C)C)cc1 ZINC000093606553 176347443 /nfs/dbraw/zinc/34/74/43/176347443.db2.gz DKFCUYFJDMIVMH-CHWSQXEVSA-N 0 1 248.370 2.362 10 10 BECEMN C[C@H]1COC[C@H](C)N1Cc1ccc(N(C)C)cc1 ZINC000093606552 177300012 /nfs/dbraw/zinc/30/00/12/177300012.db2.gz DKFCUYFJDMIVMH-STQMWFEESA-N 0 1 248.370 2.362 10 10 BECEMN C[C@H]1c2cc(O)c(O)cc2C(C)(C)CN1C ZINC000584639481 490181763 /nfs/dbraw/zinc/18/17/63/490181763.db2.gz ODFDXBHGMQWFHZ-QMMMGPOBSA-N 0 1 221.300 2.382 10 10 BECEMN CCC(CC)N(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000102454472 168369319 /nfs/dbraw/zinc/36/93/19/168369319.db2.gz MMZVSQMFXLRSRI-CYBMUJFWSA-N 0 1 247.342 2.263 10 10 BECEMN CC(C)c1n[nH]c(Cc2ccc(N)cc2)n1 ZINC000041058541 361219347 /nfs/dbraw/zinc/21/93/47/361219347.db2.gz NZGBEDRRLFPABK-UHFFFAOYSA-N 0 1 216.288 2.101 10 10 BECEMN CC(C)c1nc(Cc2ccc(N)cc2)n[nH]1 ZINC000041058541 361219350 /nfs/dbraw/zinc/21/93/50/361219350.db2.gz NZGBEDRRLFPABK-UHFFFAOYSA-N 0 1 216.288 2.101 10 10 BECEMN Cc1ccc(O)c([C@H](C)N2CCOCC2)c1 ZINC000132449165 371824077 /nfs/dbraw/zinc/82/40/77/371824077.db2.gz NPFFJFSLZQFCBB-NSHDSACASA-N 0 1 221.300 2.094 10 10 BECEMN Oc1ccc2nc(-c3ccc(O)c(O)c3)[nH]c2c1 ZINC000096906812 183278158 /nfs/dbraw/zinc/27/81/58/183278158.db2.gz LRGCDDCXCDYUPZ-UHFFFAOYSA-N 0 1 242.234 2.347 10 10 BECEMN C[N@H+](Cc1cccc(F)c1[O-])C[C@@H]1CCCO1 ZINC000160213067 384392698 /nfs/dbraw/zinc/39/26/98/384392698.db2.gz ZNOLIBPQXNKUSH-NSHDSACASA-N 0 1 239.290 2.142 10 10 BECEMN C[C@@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000052066671 385631309 /nfs/dbraw/zinc/63/13/09/385631309.db2.gz WPXYTMUWZPNGLQ-RXMQYKEDSA-N 0 1 216.078 2.174 10 10 BECEMN [NH3+][C@H](CCF)c1cc(Cl)ccc1[O-] ZINC000575438995 387121775 /nfs/dbraw/zinc/12/17/75/387121775.db2.gz PVIUJLIMUOMDKF-MRVPVSSYSA-N 0 1 203.644 2.405 10 10 BECEMN CC[C@H](C)N(C)c1ccc2c(c1)NC(=O)[C@@H]2NC ZINC000036194668 171309381 /nfs/dbraw/zinc/30/93/81/171309381.db2.gz DFJVVXOIDBISCP-TVQRCGJNSA-N 0 1 247.342 2.134 10 10 BECEMN