smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C1c2ccccc2-c2ccccc2C1=[NH2+] ZINC000003872229 181206915 /nfs/dbraw/zinc/20/69/15/181206915.db2.gz ASBFNPBREVZDOE-UHFFFAOYSA-N 1 1 206.248 3.103 10 10 BGCEMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCc1ccc(N)cc1 ZINC000011570446 177117844 /nfs/dbraw/zinc/11/78/44/177117844.db2.gz WIPDNTDTULNLKN-BETUJISGSA-N 1 1 232.371 3.074 10 10 BGCEMO C[C@@H]1CCCC[N@H+]1CCCc1ccc(N)cc1 ZINC000020192389 176072321 /nfs/dbraw/zinc/07/23/21/176072321.db2.gz SIHURDXSBURQDU-CYBMUJFWSA-N 1 1 232.371 3.076 10 10 BGCEMO C[C@H]1CCCC[N@H+]1CCCc1ccc(N)cc1 ZINC000020192394 177075235 /nfs/dbraw/zinc/07/52/35/177075235.db2.gz SIHURDXSBURQDU-ZDUSSCGKSA-N 1 1 232.371 3.076 10 10 BGCEMO CC[C@@H]1CCCC[N@H+]1CCCc1ccc(N)cc1 ZINC000020192403 170964157 /nfs/dbraw/zinc/96/41/57/170964157.db2.gz XYXNGVXSMTUHEL-MRXNPFEDSA-N 1 1 246.398 3.466 10 10 BGCEMO C[N@@H+](Cc1ccc(N)cc1)C1CCCCC1 ZINC000022213821 385544313 /nfs/dbraw/zinc/54/43/13/385544313.db2.gz YPTNMNZRENMCMM-UHFFFAOYSA-N 1 1 218.344 3.033 10 10 BGCEMO C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1ccccc1O ZINC000028221914 177117857 /nfs/dbraw/zinc/11/78/57/177117857.db2.gz JCCLCOXEFAQYNO-TXEJJXNPSA-N 1 1 219.328 3.155 10 10 BGCEMO c1cc2c(cc1[NH+]1CCCCC1)CCCN2 ZINC000032013140 183369481 /nfs/dbraw/zinc/36/94/81/183369481.db2.gz YTGKOVZEXIMCAO-UHFFFAOYSA-N 1 1 216.328 3.035 10 10 BGCEMO C[C@H](c1ccccc1)[N@@H+](C)Cc1ccc(N)cc1 ZINC000033469032 177038910 /nfs/dbraw/zinc/03/89/10/177038910.db2.gz BANAOSGCBNKRAM-CYBMUJFWSA-N 1 1 240.350 3.462 10 10 BGCEMO C[C@@H](c1ccccc1)[N@@H+](C)Cc1ccc(N)cc1 ZINC000033469034 176020635 /nfs/dbraw/zinc/02/06/35/176020635.db2.gz BANAOSGCBNKRAM-ZDUSSCGKSA-N 1 1 240.350 3.462 10 10 BGCEMO C[C@@H]1CCCC[C@@H]1[NH2+]c1ccc(N)cc1 ZINC000034939604 176081450 /nfs/dbraw/zinc/08/14/50/176081450.db2.gz JDAREGMFZSXSLW-MFKMUULPSA-N 1 1 204.317 3.259 10 10 BGCEMO C[C@H]1CCCC[C@@H]1[NH2+]c1ccc(N)cc1 ZINC000034939605 177083703 /nfs/dbraw/zinc/08/37/03/177083703.db2.gz JDAREGMFZSXSLW-GWCFXTLKSA-N 1 1 204.317 3.259 10 10 BGCEMO C[C@@H]1CCCC[C@H]1[NH2+]c1ccc(N)cc1 ZINC000034939606 176089559 /nfs/dbraw/zinc/08/95/59/176089559.db2.gz JDAREGMFZSXSLW-ZWNOBZJWSA-N 1 1 204.317 3.259 10 10 BGCEMO C[C@H]1CCCC[C@H]1[NH2+]c1ccc(N)cc1 ZINC000034939607 177089372 /nfs/dbraw/zinc/08/93/72/177089372.db2.gz JDAREGMFZSXSLW-GXFFZTMASA-N 1 1 204.317 3.259 10 10 BGCEMO CC1CCC([NH2+]c2ccc(N)cc2)CC1 ZINC000034939626 168165277 /nfs/dbraw/zinc/16/52/77/168165277.db2.gz KTWYLOBZULZDIV-UHFFFAOYSA-N 1 1 204.317 3.259 10 10 BGCEMO CCC[N@@H+](Cc1ccc(N)cc1)C1CCCC1 ZINC000035364801 169175973 /nfs/dbraw/zinc/17/59/73/169175973.db2.gz SPVIBEIIYFNYHG-UHFFFAOYSA-N 1 1 232.371 3.423 10 10 BGCEMO CC(C)[N@@H+](Cc1ccc(N)cc1)C1CCCC1 ZINC000035365383 187257996 /nfs/dbraw/zinc/25/79/96/187257996.db2.gz LYSUMUOZXNMMEG-UHFFFAOYSA-N 1 1 232.371 3.422 10 10 BGCEMO CC1CCC([N@@H+](C)Cc2ccc(N)cc2)CC1 ZINC000042308899 168159670 /nfs/dbraw/zinc/15/96/70/168159670.db2.gz ZJPPUCDFBNWJJF-UHFFFAOYSA-N 1 1 232.371 3.279 10 10 BGCEMO C[C@@H]1CCC[C@H]([N@@H+](C)Cc2ccc(N)cc2)C1 ZINC000042491810 176140949 /nfs/dbraw/zinc/14/09/49/176140949.db2.gz XDOVHCNZZVQERS-DOMZBBRYSA-N 1 1 232.371 3.279 10 10 BGCEMO C[C@H]1CCC[C@H]([N@@H+](C)Cc2ccc(N)cc2)C1 ZINC000042491811 177134673 /nfs/dbraw/zinc/13/46/73/177134673.db2.gz XDOVHCNZZVQERS-WFASDCNBSA-N 1 1 232.371 3.279 10 10 BGCEMO C[C@@H]1CCC[C@@H]([N@@H+](C)Cc2ccc(N)cc2)C1 ZINC000042491812 176120649 /nfs/dbraw/zinc/12/06/49/176120649.db2.gz XDOVHCNZZVQERS-IUODEOHRSA-N 1 1 232.371 3.279 10 10 BGCEMO C[C@H]1CCC[C@@H]([N@@H+](C)Cc2ccc(N)cc2)C1 ZINC000042491813 177121696 /nfs/dbraw/zinc/12/16/96/177121696.db2.gz XDOVHCNZZVQERS-SWLSCSKDSA-N 1 1 232.371 3.279 10 10 BGCEMO CC(C)C[C@H](C)[N@@H+](C)CCc1ccc(N)cc1 ZINC000042561903 188120598 /nfs/dbraw/zinc/12/05/98/188120598.db2.gz DDTCGZVBPZNVDM-ZDUSSCGKSA-N 1 1 234.387 3.178 10 10 BGCEMO C[C@@H]1CCCC[C@@H]1[N@@H+](C)CCc1ccc(N)cc1 ZINC000042601759 176078398 /nfs/dbraw/zinc/07/83/98/176078398.db2.gz ZUNWVPHLBIJPEZ-CJNGLKHVSA-N 1 1 246.398 3.322 10 10 BGCEMO C[C@H]1CCCC[C@@H]1[N@@H+](C)CCc1ccc(N)cc1 ZINC000042601761 177081098 /nfs/dbraw/zinc/08/10/98/177081098.db2.gz ZUNWVPHLBIJPEZ-BBRMVZONSA-N 1 1 246.398 3.322 10 10 BGCEMO C[C@@H]1CCCC[C@H]1[N@@H+](C)CCc1ccc(N)cc1 ZINC000042601763 176086046 /nfs/dbraw/zinc/08/60/46/176086046.db2.gz ZUNWVPHLBIJPEZ-CZUORRHYSA-N 1 1 246.398 3.322 10 10 BGCEMO C[C@H]1CCCC[C@H]1[N@@H+](C)CCc1ccc(N)cc1 ZINC000042601765 177087014 /nfs/dbraw/zinc/08/70/14/177087014.db2.gz ZUNWVPHLBIJPEZ-XJKSGUPXSA-N 1 1 246.398 3.322 10 10 BGCEMO C[C@H]([N@@H+](C)CCc1ccc(N)cc1)C(C)(C)C ZINC000042737157 176745224 /nfs/dbraw/zinc/74/52/24/176745224.db2.gz LXQIQBUALZQJNO-LBPRGKRZSA-N 1 1 234.387 3.178 10 10 BGCEMO CC1([NH2+]c2ccc(N)cc2)CCCCC1 ZINC000045042149 168063864 /nfs/dbraw/zinc/06/38/64/168063864.db2.gz LBVDNYVHIGREML-UHFFFAOYSA-N 1 1 204.317 3.404 10 10 BGCEMO CC[C@H](C)C[N@@H+](Cc1ccc(N)cc1)C1CC1 ZINC000050425167 171279544 /nfs/dbraw/zinc/27/95/44/171279544.db2.gz SCEALAPLCWDVKU-LBPRGKRZSA-N 1 1 232.371 3.279 10 10 BGCEMO C[C@@H]1C[C@H](C)C[N@H+](CCCc2ccc(N)cc2)C1 ZINC000058267253 177313069 /nfs/dbraw/zinc/31/30/69/177313069.db2.gz VMRMVKJWSVVBLU-OKILXGFUSA-N 1 1 246.398 3.179 10 10 BGCEMO CC(C)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)cc1O ZINC000062745572 167384221 /nfs/dbraw/zinc/38/42/21/167384221.db2.gz NYQOYWBMNAWCOG-ZJUUUORDSA-N 1 1 225.307 3.226 10 10 BGCEMO CC(C)[C@H](C)[NH2+][C@@H](C)c1ccc(F)cc1O ZINC000062745573 385187825 /nfs/dbraw/zinc/18/78/25/385187825.db2.gz NYQOYWBMNAWCOG-UWVGGRQHSA-N 1 1 225.307 3.226 10 10 BGCEMO CC(C)[C@@H](C)[NH2+][C@H](C)c1ccc(F)cc1O ZINC000062745574 167385428 /nfs/dbraw/zinc/38/54/28/167385428.db2.gz NYQOYWBMNAWCOG-NXEZZACHSA-N 1 1 225.307 3.226 10 10 BGCEMO CC(C)[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1O ZINC000062745575 385188582 /nfs/dbraw/zinc/18/85/82/385188582.db2.gz NYQOYWBMNAWCOG-VHSXEESVSA-N 1 1 225.307 3.226 10 10 BGCEMO Oc1cc(Cl)cc(Cl)c1[C@@H]1CCC[NH2+]1 ZINC000072202506 183257975 /nfs/dbraw/zinc/25/79/75/183257975.db2.gz VJXQUPMRYPSWMH-QMMMGPOBSA-N 1 1 232.110 3.124 10 10 BGCEMO Oc1cc(Cl)cc(Cl)c1[C@H]1CCC[NH2+]1 ZINC000072202507 183259245 /nfs/dbraw/zinc/25/92/45/183259245.db2.gz VJXQUPMRYPSWMH-MRVPVSSYSA-N 1 1 232.110 3.124 10 10 BGCEMO CC1(C[NH2+]c2ccc(N)cc2)CCCC1 ZINC000082619153 168047679 /nfs/dbraw/zinc/04/76/79/168047679.db2.gz UFRUSEPZFBFIKL-UHFFFAOYSA-N 1 1 204.317 3.261 10 10 BGCEMO CCCCCC[NH2+]Cc1cccc(F)c1O ZINC000083354099 643436691 /nfs/dbraw/zinc/43/66/91/643436691.db2.gz PDQSAVNOPNOREX-UHFFFAOYSA-N 1 1 225.307 3.201 10 10 BGCEMO C[C@@H]1CCCC[C@@H]1[NH2+]Cc1cccc(F)c1O ZINC000083365002 176081107 /nfs/dbraw/zinc/08/11/07/176081107.db2.gz IFTUNPRMCPUFNL-MFKMUULPSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@H]1CCCC[C@@H]1[NH2+]Cc1cccc(F)c1O ZINC000083365003 177083656 /nfs/dbraw/zinc/08/36/56/177083656.db2.gz IFTUNPRMCPUFNL-GWCFXTLKSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(F)c1O ZINC000083365004 176088546 /nfs/dbraw/zinc/08/85/46/176088546.db2.gz IFTUNPRMCPUFNL-ZWNOBZJWSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@H]1CCCC[C@H]1[NH2+]Cc1cccc(F)c1O ZINC000083365005 177088770 /nfs/dbraw/zinc/08/87/70/177088770.db2.gz IFTUNPRMCPUFNL-GXFFZTMASA-N 1 1 237.318 3.200 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]C1CCCCCC1 ZINC000083365009 183254279 /nfs/dbraw/zinc/25/42/79/183254279.db2.gz IILCYNPUSPGRHT-UHFFFAOYSA-N 1 1 237.318 3.344 10 10 BGCEMO Cc1ccccc1C[NH2+]Cc1cccc(F)c1O ZINC000083374052 179282956 /nfs/dbraw/zinc/28/29/56/179282956.db2.gz QYXCQDVQQXVNDG-UHFFFAOYSA-N 1 1 245.297 3.130 10 10 BGCEMO Cc1ccc(C[NH2+]Cc2cccc(F)c2O)cc1 ZINC000083374088 631423378 /nfs/dbraw/zinc/42/33/78/631423378.db2.gz QORNIXJHLVZWSY-UHFFFAOYSA-N 1 1 245.297 3.130 10 10 BGCEMO CCC[C@H]([NH3+])c1cc(C)cc(Cl)c1O ZINC000095769782 635490444 /nfs/dbraw/zinc/49/04/44/635490444.db2.gz CNRPGSRMOIEYBH-JTQLQIEISA-N 1 1 213.708 3.154 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@@H]([NH3+])C(C)C)c1 ZINC000095769785 635490984 /nfs/dbraw/zinc/49/09/84/635490984.db2.gz NVALBMSPOKWUKU-JTQLQIEISA-N 1 1 213.708 3.010 10 10 BGCEMO CCC[C@@H]([NH3+])c1cc(C)cc(Cl)c1O ZINC000095781018 635490596 /nfs/dbraw/zinc/49/05/96/635490596.db2.gz CNRPGSRMOIEYBH-SNVBAGLBSA-N 1 1 213.708 3.154 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@H]([NH3+])C(C)C)c1 ZINC000095781021 635489120 /nfs/dbraw/zinc/48/91/20/635489120.db2.gz NVALBMSPOKWUKU-SNVBAGLBSA-N 1 1 213.708 3.010 10 10 BGCEMO C[C@H]1CC[C@@H]([NH2+]Cc2cccc(F)c2O)CC1 ZINC000106220009 177193047 /nfs/dbraw/zinc/19/30/47/177193047.db2.gz CCIQEUDAPBNMGM-UMSPYCQHSA-N 1 1 237.318 3.200 10 10 BGCEMO CC[N@H+]1Cc2cccc(O)c2[C@H]1C(C)(C)C ZINC000115312303 368988655 /nfs/dbraw/zinc/98/86/55/368988655.db2.gz TWCHEAQVRDDGGP-ZDUSSCGKSA-N 1 1 219.328 3.315 10 10 BGCEMO CC[N@@H+](C)[C@@H](C)c1cc(Cl)ccc1O ZINC000132549100 371858405 /nfs/dbraw/zinc/85/84/05/371858405.db2.gz WFBGWIDFUHPXQU-QMMMGPOBSA-N 1 1 213.708 3.058 10 10 BGCEMO CC[N@@H+](C)[C@H](C)c1cc(Cl)ccc1O ZINC000132549315 371858479 /nfs/dbraw/zinc/85/84/79/371858479.db2.gz WFBGWIDFUHPXQU-MRVPVSSYSA-N 1 1 213.708 3.058 10 10 BGCEMO C[C@@H]([NH2+]Cc1cccc(F)c1O)C(C)(C)C ZINC000133932495 591870529 /nfs/dbraw/zinc/87/05/29/591870529.db2.gz VBZJKMHBERIYAR-SECBINFHSA-N 1 1 225.307 3.056 10 10 BGCEMO CC(C)[C@@H]1CC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000135887244 592076908 /nfs/dbraw/zinc/07/69/08/592076908.db2.gz GQCKMCZAIBMDEU-LLVKDONJSA-N 1 1 237.318 3.009 10 10 BGCEMO CC(C)[C@@H]1CC[N@H+](Cc2cccc(F)c2O)C1 ZINC000135887244 592076905 /nfs/dbraw/zinc/07/69/05/592076905.db2.gz GQCKMCZAIBMDEU-LLVKDONJSA-N 1 1 237.318 3.009 10 10 BGCEMO CC(C)[C@H]1CC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000135887282 592076877 /nfs/dbraw/zinc/07/68/77/592076877.db2.gz GQCKMCZAIBMDEU-NSHDSACASA-N 1 1 237.318 3.009 10 10 BGCEMO CC(C)[C@H]1CC[N@H+](Cc2cccc(F)c2O)C1 ZINC000135887282 592076875 /nfs/dbraw/zinc/07/68/75/592076875.db2.gz GQCKMCZAIBMDEU-NSHDSACASA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@@H]1CCC[C@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000158689546 641646465 /nfs/dbraw/zinc/64/64/65/641646465.db2.gz QMJUDFZZOUILOF-PWSUYJOCSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@H]1CCC[C@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000158689696 641645803 /nfs/dbraw/zinc/64/58/03/641645803.db2.gz QMJUDFZZOUILOF-JQWIXIFHSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@@H]1CCC[C@@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000158689826 641645874 /nfs/dbraw/zinc/64/58/74/641645874.db2.gz QMJUDFZZOUILOF-ZYHUDNBSSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@H]1CCC[C@@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000158689946 641645306 /nfs/dbraw/zinc/64/53/06/641645306.db2.gz QMJUDFZZOUILOF-CMPLNLGQSA-N 1 1 237.318 3.200 10 10 BGCEMO Cc1ccc([C@@H](C)[NH2+]Cc2cccc(F)c2O)o1 ZINC000158699352 384260511 /nfs/dbraw/zinc/26/05/11/384260511.db2.gz NQQOZLAHTSFMKL-SNVBAGLBSA-N 1 1 249.285 3.284 10 10 BGCEMO Cc1ccc([C@H](C)[NH2+]Cc2cccc(F)c2O)o1 ZINC000158699504 384258664 /nfs/dbraw/zinc/25/86/64/384258664.db2.gz NQQOZLAHTSFMKL-JTQLQIEISA-N 1 1 249.285 3.284 10 10 BGCEMO CC1(C[NH2+]Cc2cccc(F)c2O)CCCC1 ZINC000158769636 641650029 /nfs/dbraw/zinc/65/00/29/641650029.db2.gz QMELGAIVJKBHIU-UHFFFAOYSA-N 1 1 237.318 3.201 10 10 BGCEMO C[C@H]([NH2+]Cc1cccc(F)c1O)C1CCCC1 ZINC000158772691 384269472 /nfs/dbraw/zinc/26/94/72/384269472.db2.gz SRQBQKLKQXSEIG-JTQLQIEISA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@@H]([NH2+]Cc1cccc(F)c1O)C1CCCC1 ZINC000158772829 384269731 /nfs/dbraw/zinc/26/97/31/384269731.db2.gz SRQBQKLKQXSEIG-SNVBAGLBSA-N 1 1 237.318 3.200 10 10 BGCEMO CC[C@@H](C)C[C@@H](C)[NH2+]Cc1cccc(F)c1O ZINC000158793482 641649857 /nfs/dbraw/zinc/64/98/57/641649857.db2.gz YJVWTQMDTJMURM-GHMZBOCLSA-N 1 1 239.334 3.446 10 10 BGCEMO CC[C@H](C)C[C@@H](C)[NH2+]Cc1cccc(F)c1O ZINC000158793621 632484868 /nfs/dbraw/zinc/48/48/68/632484868.db2.gz YJVWTQMDTJMURM-WDEREUQCSA-N 1 1 239.334 3.446 10 10 BGCEMO CC[C@@H](C)C[C@H](C)[NH2+]Cc1cccc(F)c1O ZINC000158793750 632485779 /nfs/dbraw/zinc/48/57/79/632485779.db2.gz YJVWTQMDTJMURM-MNOVXSKESA-N 1 1 239.334 3.446 10 10 BGCEMO CC[C@H](C)C[C@H](C)[NH2+]Cc1cccc(F)c1O ZINC000158793899 632485921 /nfs/dbraw/zinc/48/59/21/632485921.db2.gz YJVWTQMDTJMURM-QWRGUYRKSA-N 1 1 239.334 3.446 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]CC(C1CC1)C1CC1 ZINC000158794389 632485891 /nfs/dbraw/zinc/48/58/91/632485891.db2.gz PZHRZMYLTCVRHC-UHFFFAOYSA-N 1 1 249.329 3.057 10 10 BGCEMO CC1(C)C([NH2+]Cc2cccc(F)c2O)C1(C)C ZINC000158807290 632487241 /nfs/dbraw/zinc/48/72/41/632487241.db2.gz HCYUCXOPXHVEHK-UHFFFAOYSA-N 1 1 237.318 3.056 10 10 BGCEMO CC1(C)CCC[C@@H]1[NH2+]Cc1cccc(F)c1O ZINC000158808954 641653117 /nfs/dbraw/zinc/65/31/17/641653117.db2.gz ULSLYUQIHBFITB-LBPRGKRZSA-N 1 1 237.318 3.200 10 10 BGCEMO CC1(C)CCC[C@H]1[NH2+]Cc1cccc(F)c1O ZINC000158809111 641652420 /nfs/dbraw/zinc/65/24/20/641652420.db2.gz ULSLYUQIHBFITB-GFCCVEGCSA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@@H](C[NH2+]Cc1cccc(F)c1O)C(C)(C)C ZINC000158837036 641652286 /nfs/dbraw/zinc/65/22/86/641652286.db2.gz UPORSYISSADSNU-JTQLQIEISA-N 1 1 239.334 3.303 10 10 BGCEMO C[C@H](C[NH2+]Cc1cccc(F)c1O)C(C)(C)C ZINC000158837172 641653056 /nfs/dbraw/zinc/65/30/56/641653056.db2.gz UPORSYISSADSNU-SNVBAGLBSA-N 1 1 239.334 3.303 10 10 BGCEMO CCC(CC)C[NH2+]Cc1cccc(F)c1O ZINC000163167824 633049744 /nfs/dbraw/zinc/04/97/44/633049744.db2.gz RDXWORDCXSMPTD-UHFFFAOYSA-N 1 1 225.307 3.057 10 10 BGCEMO CC(C)(C)CC[NH2+]Cc1cccc(F)c1O ZINC000163167969 633050189 /nfs/dbraw/zinc/05/01/89/633050189.db2.gz NDVBYCOHCHVUTO-UHFFFAOYSA-N 1 1 225.307 3.057 10 10 BGCEMO CCCC(C)(C)[NH2+]Cc1cccc(F)c1O ZINC000163171861 384762171 /nfs/dbraw/zinc/76/21/71/384762171.db2.gz RUBJJRGZXGBFTH-UHFFFAOYSA-N 1 1 225.307 3.200 10 10 BGCEMO CC(C)C[C@@H](C)[NH2+]Cc1cccc(F)c1O ZINC000165149354 191122594 /nfs/dbraw/zinc/12/25/94/191122594.db2.gz BWPHLRNDAIVFKN-SNVBAGLBSA-N 1 1 225.307 3.056 10 10 BGCEMO CC(C)C[C@H](C)[NH2+]Cc1cccc(F)c1O ZINC000165149484 385072034 /nfs/dbraw/zinc/07/20/34/385072034.db2.gz BWPHLRNDAIVFKN-JTQLQIEISA-N 1 1 225.307 3.056 10 10 BGCEMO CC(C)CCC[NH2+]Cc1cccc(F)c1O ZINC000165155203 640539463 /nfs/dbraw/zinc/53/94/63/640539463.db2.gz CGJFREJLJJJQOV-UHFFFAOYSA-N 1 1 225.307 3.057 10 10 BGCEMO CC[C@H]([NH2+]Cc1cccc(F)c1O)C(C)C ZINC000165157165 385072120 /nfs/dbraw/zinc/07/21/20/385072120.db2.gz UEXWHGLABOQSJA-LBPRGKRZSA-N 1 1 225.307 3.056 10 10 BGCEMO CC[C@@H]([NH2+]Cc1cccc(F)c1O)C(C)C ZINC000165157285 346643855 /nfs/dbraw/zinc/64/38/55/346643855.db2.gz UEXWHGLABOQSJA-GFCCVEGCSA-N 1 1 225.307 3.056 10 10 BGCEMO CCC[C@@H](CC)[NH2+]Cc1cccc(F)c1O ZINC000165159736 169379663 /nfs/dbraw/zinc/37/96/63/169379663.db2.gz DVMUGBBMFCUTCN-LLVKDONJSA-N 1 1 225.307 3.200 10 10 BGCEMO CCC[C@H](CC)[NH2+]Cc1cccc(F)c1O ZINC000165159851 385078439 /nfs/dbraw/zinc/07/84/39/385078439.db2.gz DVMUGBBMFCUTCN-NSHDSACASA-N 1 1 225.307 3.200 10 10 BGCEMO CC[C@@H](C)C[N@@H+](C)Cc1cccc(F)c1O ZINC000165412712 385119365 /nfs/dbraw/zinc/11/93/65/385119365.db2.gz ATPJETYWIWGVHO-SNVBAGLBSA-N 1 1 225.307 3.009 10 10 BGCEMO CC[C@@H](C)C[N@H+](C)Cc1cccc(F)c1O ZINC000165412712 385119360 /nfs/dbraw/zinc/11/93/60/385119360.db2.gz ATPJETYWIWGVHO-SNVBAGLBSA-N 1 1 225.307 3.009 10 10 BGCEMO CC[C@H](C)C[N@@H+](C)Cc1cccc(F)c1O ZINC000165412824 171274146 /nfs/dbraw/zinc/27/41/46/171274146.db2.gz ATPJETYWIWGVHO-JTQLQIEISA-N 1 1 225.307 3.009 10 10 BGCEMO CC[C@H](C)C[N@H+](C)Cc1cccc(F)c1O ZINC000165412824 171274145 /nfs/dbraw/zinc/27/41/45/171274145.db2.gz ATPJETYWIWGVHO-JTQLQIEISA-N 1 1 225.307 3.009 10 10 BGCEMO CC(C)CC[N@@H+](C)Cc1cccc(F)c1O ZINC000165417327 640576250 /nfs/dbraw/zinc/57/62/50/640576250.db2.gz YUTAXTZLRGDSND-UHFFFAOYSA-N 1 1 225.307 3.009 10 10 BGCEMO CC(C)CC[N@H+](C)Cc1cccc(F)c1O ZINC000165417327 640576244 /nfs/dbraw/zinc/57/62/44/640576244.db2.gz YUTAXTZLRGDSND-UHFFFAOYSA-N 1 1 225.307 3.009 10 10 BGCEMO C[C@@H]1CC[N@@H+](Cc2cccc(F)c2O)C[C@@H]1C ZINC000166023809 633103584 /nfs/dbraw/zinc/10/35/84/633103584.db2.gz HHMREWYYYIOJBK-MNOVXSKESA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@@H]1CC[N@H+](Cc2cccc(F)c2O)C[C@@H]1C ZINC000166023809 633103579 /nfs/dbraw/zinc/10/35/79/633103579.db2.gz HHMREWYYYIOJBK-MNOVXSKESA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@H]1C[N@H+](Cc2cccc(F)c2O)CC[C@@H]1C ZINC000166023950 633104965 /nfs/dbraw/zinc/10/49/65/633104965.db2.gz HHMREWYYYIOJBK-QWRGUYRKSA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@H]1C[N@@H+](Cc2cccc(F)c2O)CC[C@@H]1C ZINC000166023950 633104962 /nfs/dbraw/zinc/10/49/62/633104962.db2.gz HHMREWYYYIOJBK-QWRGUYRKSA-N 1 1 237.318 3.009 10 10 BGCEMO CC1(C)CC[C@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000166141309 633107704 /nfs/dbraw/zinc/10/77/04/633107704.db2.gz DVZPJVBARDZXRQ-NSHDSACASA-N 1 1 237.318 3.200 10 10 BGCEMO CC1(C)CC[C@@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000166141430 633107710 /nfs/dbraw/zinc/10/77/10/633107710.db2.gz DVZPJVBARDZXRQ-LLVKDONJSA-N 1 1 237.318 3.200 10 10 BGCEMO CC(C)[C@@H](C)[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000190694729 634582987 /nfs/dbraw/zinc/58/29/87/634582987.db2.gz OBWNCXFVCMCQEO-MRVPVSSYSA-N 1 1 245.725 3.319 10 10 BGCEMO CC(C)[C@H](C)[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000190694747 641881638 /nfs/dbraw/zinc/88/16/38/641881638.db2.gz OBWNCXFVCMCQEO-QMMMGPOBSA-N 1 1 245.725 3.319 10 10 BGCEMO CC(C)C(C)(C)C[NH2+]Cc1cccc(F)c1O ZINC000220931337 592379429 /nfs/dbraw/zinc/37/94/29/592379429.db2.gz UNFCQUSPAQAGRG-UHFFFAOYSA-N 1 1 239.334 3.303 10 10 BGCEMO CCC(C)(CC)[NH2+]Cc1cccc(F)c1O ZINC000226608826 168310934 /nfs/dbraw/zinc/31/09/34/168310934.db2.gz HZNLAFLLLGPFES-UHFFFAOYSA-N 1 1 225.307 3.200 10 10 BGCEMO CC(C)C1(C[NH2+]Cc2cccc(F)c2O)CC1 ZINC000226613560 386345875 /nfs/dbraw/zinc/34/58/75/386345875.db2.gz MRUNZVBJAJYUHO-UHFFFAOYSA-N 1 1 237.318 3.057 10 10 BGCEMO CCC1(C[NH2+]Cc2cccc(F)c2O)CCC1 ZINC000226614170 635437874 /nfs/dbraw/zinc/43/78/74/635437874.db2.gz QNELKIWAFPOQQR-UHFFFAOYSA-N 1 1 237.318 3.201 10 10 BGCEMO CCCC1(C[NH2+]Cc2cccc(F)c2O)CC1 ZINC000226615794 640780523 /nfs/dbraw/zinc/78/05/23/640780523.db2.gz SMGWJLIUCWNKAP-UHFFFAOYSA-N 1 1 237.318 3.201 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]CCC1=CCCC1 ZINC000226617680 183254433 /nfs/dbraw/zinc/25/44/33/183254433.db2.gz RBJYQUYTVIZUMS-UHFFFAOYSA-N 1 1 235.302 3.121 10 10 BGCEMO Oc1ccccc1C[N@H+]1CC[C@H]2CCCC[C@H]21 ZINC000228185416 183301544 /nfs/dbraw/zinc/30/15/44/183301544.db2.gz GSOBDZCPXMUZFL-TZMCWYRMSA-N 1 1 231.339 3.157 10 10 BGCEMO C[C@@H]1CC[C@@H](C[NH2+]Cc2cccc(F)c2O)C1 ZINC000230407343 641051204 /nfs/dbraw/zinc/05/12/04/641051204.db2.gz VAJLYRZXNVTMTI-GHMZBOCLSA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@H]1CC[C@@H](C[NH2+]Cc2cccc(F)c2O)C1 ZINC000230407344 641051120 /nfs/dbraw/zinc/05/11/20/641051120.db2.gz VAJLYRZXNVTMTI-WDEREUQCSA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@@H]1CC[C@H](C[NH2+]Cc2cccc(F)c2O)C1 ZINC000230407346 641050834 /nfs/dbraw/zinc/05/08/34/641050834.db2.gz VAJLYRZXNVTMTI-MNOVXSKESA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@H]1CC[C@H](C[NH2+]Cc2cccc(F)c2O)C1 ZINC000230407347 641051552 /nfs/dbraw/zinc/05/15/52/641051552.db2.gz VAJLYRZXNVTMTI-QWRGUYRKSA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@@H]1CCC[C@@H]1C[NH2+]Cc1cccc(F)c1O ZINC000230661084 641083254 /nfs/dbraw/zinc/08/32/54/641083254.db2.gz DWNVAFDSDCMFHC-GHMZBOCLSA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@H]1CCC[C@@H]1C[NH2+]Cc1cccc(F)c1O ZINC000230661087 641082879 /nfs/dbraw/zinc/08/28/79/641082879.db2.gz DWNVAFDSDCMFHC-WDEREUQCSA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@@H]1CCC[C@H]1C[NH2+]Cc1cccc(F)c1O ZINC000230661091 641082232 /nfs/dbraw/zinc/08/22/32/641082232.db2.gz DWNVAFDSDCMFHC-MNOVXSKESA-N 1 1 237.318 3.057 10 10 BGCEMO C[C@H]1CCC[C@H]1C[NH2+]Cc1cccc(F)c1O ZINC000230661095 641081696 /nfs/dbraw/zinc/08/16/96/641081696.db2.gz DWNVAFDSDCMFHC-QWRGUYRKSA-N 1 1 237.318 3.057 10 10 BGCEMO CCC[C@@H]1C[C@@H]1[NH2+][C@@H](C)c1ccc(F)cc1O ZINC000230667790 641078015 /nfs/dbraw/zinc/07/80/15/641078015.db2.gz MIKRHMBHTWTKIT-CWSCBRNRSA-N 1 1 237.318 3.371 10 10 BGCEMO CCC[C@@H]1C[C@H]1[NH2+][C@@H](C)c1ccc(F)cc1O ZINC000230667796 641078926 /nfs/dbraw/zinc/07/89/26/641078926.db2.gz MIKRHMBHTWTKIT-OPQQBVKSSA-N 1 1 237.318 3.371 10 10 BGCEMO CCC(C)(C)C[NH2+]Cc1cccc(F)c1O ZINC000232914211 168281973 /nfs/dbraw/zinc/28/19/73/168281973.db2.gz KOPOQBBWURSXCF-UHFFFAOYSA-N 1 1 225.307 3.057 10 10 BGCEMO C[C@@H]1CC[N@@H+](Cc2cccc(F)c2O)C[C@H]1C ZINC000252762804 644902507 /nfs/dbraw/zinc/90/25/07/644902507.db2.gz HHMREWYYYIOJBK-GHMZBOCLSA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@@H]1CC[N@H+](Cc2cccc(F)c2O)C[C@H]1C ZINC000252762804 644902504 /nfs/dbraw/zinc/90/25/04/644902504.db2.gz HHMREWYYYIOJBK-GHMZBOCLSA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@H]1CC[N@@H+](Cc2cccc(F)c2O)C[C@H]1C ZINC000252762806 644903686 /nfs/dbraw/zinc/90/36/86/644903686.db2.gz HHMREWYYYIOJBK-WDEREUQCSA-N 1 1 237.318 3.009 10 10 BGCEMO C[C@H]1CC[N@H+](Cc2cccc(F)c2O)C[C@H]1C ZINC000252762806 644903682 /nfs/dbraw/zinc/90/36/82/644903682.db2.gz HHMREWYYYIOJBK-WDEREUQCSA-N 1 1 237.318 3.009 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]C1CCC2(CC2)CC1 ZINC000278344337 183255629 /nfs/dbraw/zinc/25/56/29/183255629.db2.gz HVXINBLUKFWUDJ-UHFFFAOYSA-N 1 1 249.329 3.344 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]CC1=CCCCC1 ZINC000294677664 183255511 /nfs/dbraw/zinc/25/55/11/183255511.db2.gz BAAKVOBVDUSCQK-UHFFFAOYSA-N 1 1 235.302 3.121 10 10 BGCEMO CC(F)(F)CCC[NH2+]Cc1cccc(F)c1O ZINC000295576076 385935962 /nfs/dbraw/zinc/93/59/62/385935962.db2.gz BBEHSTGHEFJHDM-UHFFFAOYSA-N 1 1 247.260 3.056 10 10 BGCEMO CCC[C@@H]1C[C@@H]1[NH2+][C@H](C)c1ccc(F)cc1O ZINC000300419040 592512264 /nfs/dbraw/zinc/51/22/64/592512264.db2.gz MIKRHMBHTWTKIT-BREBYQMCSA-N 1 1 237.318 3.371 10 10 BGCEMO CCC[C@@H]1C[C@H]1[NH2+][C@H](C)c1ccc(F)cc1O ZINC000300419041 592512820 /nfs/dbraw/zinc/51/28/20/592512820.db2.gz MIKRHMBHTWTKIT-GIPNMCIBSA-N 1 1 237.318 3.371 10 10 BGCEMO CC(C)C(C)(C)[NH2+]Cc1cccc(F)c1O ZINC000309669197 633220982 /nfs/dbraw/zinc/22/09/82/633220982.db2.gz JAPPXTVPOLBJSJ-UHFFFAOYSA-N 1 1 225.307 3.056 10 10 BGCEMO CC(C)(C)C(C)(C)[NH2+]Cc1cccc(F)c1O ZINC000310120585 635144632 /nfs/dbraw/zinc/14/46/32/635144632.db2.gz HZYVDAFEPFBXJD-UHFFFAOYSA-N 1 1 239.334 3.446 10 10 BGCEMO Oc1c(F)cccc1C[NH2+][C@H]1CC2CCC1CC2 ZINC000311075002 634211372 /nfs/dbraw/zinc/21/13/72/634211372.db2.gz MZJAOEFDPOVSDX-MGULZYLOSA-N 1 1 249.329 3.200 10 10 BGCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CC2CCC1CC2 ZINC000311075004 634212273 /nfs/dbraw/zinc/21/22/73/634212273.db2.gz MZJAOEFDPOVSDX-QIMFLAQGSA-N 1 1 249.329 3.200 10 10 BGCEMO CC(C)[C@@H]([NH2+]Cc1cccc(F)c1O)C1CC1 ZINC000324061851 641390038 /nfs/dbraw/zinc/39/00/38/641390038.db2.gz DRDDPKAZWMKEHJ-CYBMUJFWSA-N 1 1 237.318 3.056 10 10 BGCEMO CC(C)[C@H]([NH2+]Cc1cccc(F)c1O)C1CC1 ZINC000324061865 641390820 /nfs/dbraw/zinc/39/08/20/641390820.db2.gz DRDDPKAZWMKEHJ-ZDUSSCGKSA-N 1 1 237.318 3.056 10 10 BGCEMO Oc1c(F)cccc1C[NH2+][C@H](C1CC1)C1CCC1 ZINC000324664190 641919370 /nfs/dbraw/zinc/91/93/70/641919370.db2.gz JALONSGGBJXMRY-AWEZNQCLSA-N 1 1 249.329 3.200 10 10 BGCEMO Oc1c(F)cccc1C[NH2+][C@@H](C1CC1)C1CCC1 ZINC000324664191 641919052 /nfs/dbraw/zinc/91/90/52/641919052.db2.gz JALONSGGBJXMRY-CQSZACIVSA-N 1 1 249.329 3.200 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]C[C@@H]1CC[C@H]2C[C@H]2C1 ZINC000403214057 345129670 /nfs/dbraw/zinc/12/96/70/345129670.db2.gz IUOASYPQOMSOAA-NTZNESFSSA-N 1 1 249.329 3.057 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]C[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000403214058 345129365 /nfs/dbraw/zinc/12/93/65/345129365.db2.gz IUOASYPQOMSOAA-WZRBSPASSA-N 1 1 249.329 3.057 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]CC[C@@H]1CC=CCC1 ZINC000529667319 324373867 /nfs/dbraw/zinc/37/38/67/324373867.db2.gz ZDFBSIUZWKECAZ-GFCCVEGCSA-N 1 1 249.329 3.367 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]CC[C@H]1CC=CCC1 ZINC000529667320 324373385 /nfs/dbraw/zinc/37/33/85/324373385.db2.gz ZDFBSIUZWKECAZ-LBPRGKRZSA-N 1 1 249.329 3.367 10 10 BGCEMO [NH3+][C@@H](CCF)c1c(O)cc(Cl)cc1Cl ZINC000575438189 387106644 /nfs/dbraw/zinc/10/66/44/387106644.db2.gz HDLWPVDGPJNVFU-ZETCQYMHSA-N 1 1 238.089 3.058 10 10 BGCEMO [NH3+][C@H](CCF)c1c(O)cc(Cl)cc1Cl ZINC000575438320 387129066 /nfs/dbraw/zinc/12/90/66/387129066.db2.gz HDLWPVDGPJNVFU-SSDOTTSWSA-N 1 1 238.089 3.058 10 10 BGCEMO CC([NH2+]Cc1cccc(F)c1O)(C1CC1)C1CC1 ZINC000700851650 712008297 /nfs/dbraw/zinc/00/82/97/712008297.db2.gz YCRXNMQTQYLIPU-UHFFFAOYSA-N 1 1 249.329 3.200 10 10 BGCEMO CC1(C)CC(C[NH2+]Cc2cccc(F)c2O)C1 ZINC000701693570 712028079 /nfs/dbraw/zinc/02/80/79/712028079.db2.gz SXRCMSYIMXZAGW-UHFFFAOYSA-N 1 1 237.318 3.057 10 10 BGCEMO CC[N@@H+](Cc1cccc(F)c1[O-])[C@H](C)C(C)C ZINC000706644874 712150513 /nfs/dbraw/zinc/15/05/13/712150513.db2.gz HHLRSWWYZZMAGA-LLVKDONJSA-N 1 1 239.334 3.398 10 10 BGCEMO CC[N@@H+](Cc1cccc(F)c1[O-])[C@@H](C)C(C)C ZINC000706644939 712150525 /nfs/dbraw/zinc/15/05/25/712150525.db2.gz HHLRSWWYZZMAGA-NSHDSACASA-N 1 1 239.334 3.398 10 10 BGCEMO C[C@@H](CC1CCC1)[NH2+]Cc1cccc(F)c1O ZINC000710280261 712250101 /nfs/dbraw/zinc/25/01/01/712250101.db2.gz YZRRBGQUCBYJNH-JTQLQIEISA-N 1 1 237.318 3.200 10 10 BGCEMO C[C@H](CC1CCC1)[NH2+]Cc1cccc(F)c1O ZINC000710280262 712250012 /nfs/dbraw/zinc/25/00/12/712250012.db2.gz YZRRBGQUCBYJNH-SNVBAGLBSA-N 1 1 237.318 3.200 10 10 BGCEMO Oc1c(F)cccc1C[NH2+][C@@H]1C[C@@H]2CCCC[C@H]12 ZINC000712379749 712428895 /nfs/dbraw/zinc/42/88/95/712428895.db2.gz UHXXZROANUBENU-VHRBIJSZSA-N 1 1 249.329 3.200 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]CC[C@@H]1C[C@H]1C1CC1 ZINC000712630497 712439268 /nfs/dbraw/zinc/43/92/68/712439268.db2.gz MGJNECWHWRJYLC-YPMHNXCESA-N 1 1 249.329 3.057 10 10 BGCEMO Oc1c(F)cccc1C[NH2+]C1CCC=CCC1 ZINC000718125462 712746161 /nfs/dbraw/zinc/74/61/61/712746161.db2.gz XHGHXPGWGLKFKZ-UHFFFAOYSA-N 1 1 235.302 3.120 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@H]([NH3+])CC(C)C)c1 ZINC000757133799 582510210 /nfs/dbraw/zinc/51/02/10/582510210.db2.gz XVUMNOUOQUVLFR-LLVKDONJSA-N 1 1 227.735 3.400 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@@H]([NH3+])CC(C)C)c1 ZINC000757133814 582510516 /nfs/dbraw/zinc/51/05/16/582510516.db2.gz XVUMNOUOQUVLFR-NSHDSACASA-N 1 1 227.735 3.400 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@H]([NH3+])c2ccccc2)c1 ZINC000757141907 643303786 /nfs/dbraw/zinc/30/37/86/643303786.db2.gz BJWABOVEGAIUGZ-CYBMUJFWSA-N 1 1 247.725 3.402 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@@H]([NH3+])c2ccccc2)c1 ZINC000757141913 643303645 /nfs/dbraw/zinc/30/36/45/643303645.db2.gz BJWABOVEGAIUGZ-ZDUSSCGKSA-N 1 1 247.725 3.402 10 10 BGCEMO CC(C)C[C@H]([NH3+])c1cc(Cl)c(F)cc1O ZINC000757142242 643303812 /nfs/dbraw/zinc/30/38/12/643303812.db2.gz CALSBCYEBGKXDF-JTQLQIEISA-N 1 1 231.698 3.231 10 10 BGCEMO CC(C)C[C@@H]([NH3+])c1cc(Cl)c(F)cc1O ZINC000757142243 643304071 /nfs/dbraw/zinc/30/40/71/643304071.db2.gz CALSBCYEBGKXDF-SNVBAGLBSA-N 1 1 231.698 3.231 10 10 BGCEMO CC(C)(C)[C@@H]([NH3+])c1cc(Cl)c(F)cc1O ZINC000757146000 586428397 /nfs/dbraw/zinc/42/83/97/586428397.db2.gz QWNXJLUETBBUNI-JTQLQIEISA-N 1 1 231.698 3.231 10 10 BGCEMO CC(C)(C)[C@H]([NH3+])c1cc(Cl)c(F)cc1O ZINC000757146001 582528925 /nfs/dbraw/zinc/52/89/25/582528925.db2.gz QWNXJLUETBBUNI-SNVBAGLBSA-N 1 1 231.698 3.231 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@@H]([NH3+])C(C)(C)C)c1 ZINC000757146341 582529753 /nfs/dbraw/zinc/52/97/53/582529753.db2.gz SOMRNDHEWQBQJU-LLVKDONJSA-N 1 1 227.735 3.400 10 10 BGCEMO Cc1cc(Cl)c(O)c([C@H]([NH3+])C(C)(C)C)c1 ZINC000757146353 582529635 /nfs/dbraw/zinc/52/96/35/582529635.db2.gz SOMRNDHEWQBQJU-NSHDSACASA-N 1 1 227.735 3.400 10 10 BGCEMO