smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CC[NH+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)CC1 ZINC000000634562 568456505 /nfs/dbraw/zinc/45/65/05/568456505.db2.gz WKMNOOGFBWXMIY-UHFFFAOYSA-N 1 2 406.507 5.007 50 10 biogenic HKCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCCC2)cc1-c1nc2ccccc2s1 ZINC000000635382 568456518 /nfs/dbraw/zinc/45/65/18/568456518.db2.gz XNKWANOGEXWNFF-UHFFFAOYSA-N 1 2 406.507 5.151 50 10 HKCALO COc1ccc(-n2c[nH+]c3cc(NCc4ccc(Br)cc4)ccc32)cc1 ZINC000000860979 568714277 /nfs/dbraw/zinc/71/42/77/568714277.db2.gz JFIVTZMAXDALFV-UHFFFAOYSA-N 1 2 408.299 5.409 50 10 HKCALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)n2c3ccccc3[nH+]c2N1 ZINC000001431393 557262289 /nfs/dbraw/zinc/26/22/89/557262289.db2.gz HAEDMNUJTNJAAL-XMMPIXPASA-N 1 2 423.520 5.030 50 10 HKCALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)n2c3ccccc3[nH+]c2N1 ZINC000001431394 557262419 /nfs/dbraw/zinc/26/24/19/557262419.db2.gz HAEDMNUJTNJAAL-DEOSSOPVSA-N 1 2 423.520 5.030 50 10 HKCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000001799099 569053314 /nfs/dbraw/zinc/05/33/14/569053314.db2.gz ZDLIHEROBSNOIX-INIZCTEOSA-N 1 2 420.534 5.540 50 10 HKCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000001799099 569053315 /nfs/dbraw/zinc/05/33/15/569053315.db2.gz ZDLIHEROBSNOIX-INIZCTEOSA-N 1 2 420.534 5.540 50 10 HKCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000001799101 569053347 /nfs/dbraw/zinc/05/33/47/569053347.db2.gz ZDLIHEROBSNOIX-MRXNPFEDSA-N 1 2 420.534 5.540 50 10 HKCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000001799101 569053348 /nfs/dbraw/zinc/05/33/48/569053348.db2.gz ZDLIHEROBSNOIX-MRXNPFEDSA-N 1 2 420.534 5.540 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2Br)ccc2cccnc21 ZINC000002470329 557350837 /nfs/dbraw/zinc/35/08/37/557350837.db2.gz YZHVIFXNIMXFGO-FQEVSTJZSA-N 1 2 406.283 5.299 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2Br)ccc2cccnc21 ZINC000002470335 557350876 /nfs/dbraw/zinc/35/08/76/557350876.db2.gz YZHVIFXNIMXFGO-HXUWFJFHSA-N 1 2 406.283 5.299 50 10 HKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(Br)cc3)c(O)c2n1 ZINC000002486092 568775301 /nfs/dbraw/zinc/77/53/01/568775301.db2.gz WVDJYHRKJJUSFE-HXUWFJFHSA-N 1 2 420.310 5.608 50 10 HKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(Br)cc3)c(O)c2n1 ZINC000002486098 568775292 /nfs/dbraw/zinc/77/52/92/568775292.db2.gz WVDJYHRKJJUSFE-FQEVSTJZSA-N 1 2 420.310 5.608 50 10 HKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccccc3Br)c(O)c2n1 ZINC000002497722 557352831 /nfs/dbraw/zinc/35/28/31/557352831.db2.gz IHCROUNMYVWTAS-OAQYLSRUSA-N 1 2 420.310 5.608 50 10 HKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccccc3Br)c(O)c2n1 ZINC000002497728 557352954 /nfs/dbraw/zinc/35/29/54/557352954.db2.gz IHCROUNMYVWTAS-NRFANRHFSA-N 1 2 420.310 5.608 50 10 HKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccc(Br)c3)c(O)c2n1 ZINC000002502840 568777233 /nfs/dbraw/zinc/77/72/33/568777233.db2.gz YZUGFHRZBGXJSE-HXUWFJFHSA-N 1 2 420.310 5.608 50 10 HKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccc(Br)c3)c(O)c2n1 ZINC000002502841 568777313 /nfs/dbraw/zinc/77/73/13/568777313.db2.gz YZUGFHRZBGXJSE-FQEVSTJZSA-N 1 2 420.310 5.608 50 10 HKCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000002667107 568800280 /nfs/dbraw/zinc/80/02/80/568800280.db2.gz CQSQCZDCMNLKAV-AWEZNQCLSA-N 1 2 406.507 5.007 50 10 biogenic HKCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000002667107 568800283 /nfs/dbraw/zinc/80/02/83/568800283.db2.gz CQSQCZDCMNLKAV-AWEZNQCLSA-N 1 2 406.507 5.007 50 10 biogenic HKCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000002667108 568800335 /nfs/dbraw/zinc/80/03/35/568800335.db2.gz CQSQCZDCMNLKAV-CQSZACIVSA-N 1 2 406.507 5.007 50 10 biogenic HKCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000002667108 568800337 /nfs/dbraw/zinc/80/03/37/568800337.db2.gz CQSQCZDCMNLKAV-CQSZACIVSA-N 1 2 406.507 5.007 50 10 biogenic HKCALO CC1(C)CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000002667148 568800315 /nfs/dbraw/zinc/80/03/15/568800315.db2.gz RGTWIZBAHVMQAK-UHFFFAOYSA-N 1 2 420.534 5.397 50 10 biogenic HKCALO CC1(C)CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000002667148 568800317 /nfs/dbraw/zinc/80/03/17/568800317.db2.gz RGTWIZBAHVMQAK-UHFFFAOYSA-N 1 2 420.534 5.397 50 10 biogenic HKCALO Oc1ccc(Br)c([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000002745460 557376660 /nfs/dbraw/zinc/37/66/60/557376660.db2.gz RBAFPHOWXLPNFT-FQEVSTJZSA-N 1 2 422.282 5.005 50 10 HKCALO Oc1ccc(Br)c([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000002745461 557376601 /nfs/dbraw/zinc/37/66/01/557376601.db2.gz RBAFPHOWXLPNFT-HXUWFJFHSA-N 1 2 422.282 5.005 50 10 HKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(Cl)c(Cl)c3)c(O)c2n1 ZINC000002822268 557396346 /nfs/dbraw/zinc/39/63/46/557396346.db2.gz UKDGXYACBOKNRR-HXUWFJFHSA-N 1 2 410.304 6.152 50 10 HKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(Cl)c(Cl)c3)c(O)c2n1 ZINC000002822269 557396277 /nfs/dbraw/zinc/39/62/77/557396277.db2.gz UKDGXYACBOKNRR-FQEVSTJZSA-N 1 2 410.304 6.152 50 10 HKCALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000002863262 557411079 /nfs/dbraw/zinc/41/10/79/557411079.db2.gz HLIMAZXIHFPEFE-NRFANRHFSA-N 1 2 405.885 5.589 50 10 HKCALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000002863263 557411116 /nfs/dbraw/zinc/41/11/16/557411116.db2.gz HLIMAZXIHFPEFE-OAQYLSRUSA-N 1 2 405.885 5.589 50 10 HKCALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000002868400 557413507 /nfs/dbraw/zinc/41/35/07/557413507.db2.gz UTBZNEGNWZYYGP-FQEVSTJZSA-N 1 2 407.926 5.912 50 10 HKCALO CSc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000002868401 557413495 /nfs/dbraw/zinc/41/34/95/557413495.db2.gz UTBZNEGNWZYYGP-HXUWFJFHSA-N 1 2 407.926 5.912 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(OC3CCCC3)c2)ccc2cccnc21 ZINC000002868403 557413547 /nfs/dbraw/zinc/41/35/47/557413547.db2.gz GLUBUPGDNWUQTD-DEOSSOPVSA-N 1 2 411.505 5.858 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(OC3CCCC3)c2)ccc2cccnc21 ZINC000002868404 557413521 /nfs/dbraw/zinc/41/35/21/557413521.db2.gz GLUBUPGDNWUQTD-XMMPIXPASA-N 1 2 411.505 5.858 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(Oc3ccccc3)c2)ccc2cccnc21 ZINC000003003529 557440263 /nfs/dbraw/zinc/44/02/63/557440263.db2.gz WJNJQDQWGRQWCD-VWLOTQADSA-N 1 2 419.484 6.329 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(Oc3ccccc3)c2)ccc2cccnc21 ZINC000003003530 557440241 /nfs/dbraw/zinc/44/02/41/557440241.db2.gz WJNJQDQWGRQWCD-RUZDIDTESA-N 1 2 419.484 6.329 50 10 HKCALO Cn1[nH+]c(-c2ccccc2)c2c(Cl)cc(C(=O)C(F)(F)F)c-2c1-c1ccccc1 ZINC000003114712 559274910 /nfs/dbraw/zinc/27/49/10/559274910.db2.gz HBAQPSOSPZVPDL-UHFFFAOYSA-N 1 2 414.814 6.257 50 10 HKCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc12 ZINC000003626317 132267299 /nfs/dbraw/zinc/26/72/99/132267299.db2.gz OYYOAIKNBTYXHP-FMIVXFBMSA-N 1 2 405.929 5.839 50 10 HKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccc(Cl)c3Cl)c(O)c2n1 ZINC000003634558 557495430 /nfs/dbraw/zinc/49/54/30/557495430.db2.gz XFEWMVHDNGEETH-OAQYLSRUSA-N 1 2 410.304 6.152 50 10 HKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccc(Cl)c3Cl)c(O)c2n1 ZINC000003634563 557495366 /nfs/dbraw/zinc/49/53/66/557495366.db2.gz XFEWMVHDNGEETH-NRFANRHFSA-N 1 2 410.304 6.152 50 10 HKCALO CCOc1cc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)ccc1OC ZINC000003640831 557496002 /nfs/dbraw/zinc/49/60/02/557496002.db2.gz HZFXBOSCUCIPSU-QHCPKHFHSA-N 1 2 415.493 5.253 50 10 HKCALO CCOc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)ccc1OC ZINC000003640837 557496043 /nfs/dbraw/zinc/49/60/43/557496043.db2.gz HZFXBOSCUCIPSU-HSZRJFAPSA-N 1 2 415.493 5.253 50 10 HKCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc12 ZINC000003648716 132267706 /nfs/dbraw/zinc/26/77/06/132267706.db2.gz VDLOYHPPGYEXEA-DHZHZOJOSA-N 1 2 405.929 5.839 50 10 HKCALO C[NH+](C)c1ccc(Nc2cc(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741825 568925525 /nfs/dbraw/zinc/92/55/25/568925525.db2.gz GAQQNRFLCOQARI-UHFFFAOYSA-N 1 2 424.504 5.449 50 10 HKCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000004247251 568953624 /nfs/dbraw/zinc/95/36/24/568953624.db2.gz NLUMALRDFQBAAL-CQSZACIVSA-N 1 2 406.507 5.150 50 10 biogenic HKCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000004247251 568953627 /nfs/dbraw/zinc/95/36/27/568953627.db2.gz NLUMALRDFQBAAL-CQSZACIVSA-N 1 2 406.507 5.150 50 10 biogenic HKCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000004247252 568953552 /nfs/dbraw/zinc/95/35/52/568953552.db2.gz NLUMALRDFQBAAL-AWEZNQCLSA-N 1 2 406.507 5.150 50 10 biogenic HKCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000004247252 568953555 /nfs/dbraw/zinc/95/35/55/568953555.db2.gz NLUMALRDFQBAAL-AWEZNQCLSA-N 1 2 406.507 5.150 50 10 biogenic HKCALO Cc1ccc(-c2[nH+]c3ccc(Br)cn3c2Nc2ccc3c(c2)OCO3)o1 ZINC000004597433 558833150 /nfs/dbraw/zinc/83/31/50/558833150.db2.gz ASFLZHSCIZRVPS-UHFFFAOYSA-N 1 2 412.243 5.138 50 10 HKCALO CCOc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccc(OC)cc2)cc1OC ZINC000004624602 558888491 /nfs/dbraw/zinc/88/84/91/558888491.db2.gz WPWFAJXPVYISFT-UHFFFAOYSA-N 1 2 403.482 5.054 50 10 HKCALO Cc1ccc2[nH+]c(-c3ccc(Br)o3)c(Nc3ccc(Cl)cc3)n2c1 ZINC000004733521 559034470 /nfs/dbraw/zinc/03/44/70/559034470.db2.gz LZIXEOCUCDARHC-UHFFFAOYSA-N 1 2 402.679 6.062 50 10 HKCALO Cc1ccccc1Nc1c(-c2ccc(Br)o2)[nH+]c2ccc(Cl)cn21 ZINC000004733823 559033738 /nfs/dbraw/zinc/03/37/38/559033738.db2.gz NVAITLBPCJVURJ-UHFFFAOYSA-N 1 2 402.679 6.062 50 10 HKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000004735043 559034213 /nfs/dbraw/zinc/03/42/13/559034213.db2.gz IQKMFWHBMMDJDH-UHFFFAOYSA-N 1 2 402.679 6.062 50 10 HKCALO CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccc3OC(C)C)ccc2[nH+]1 ZINC000004757358 557594523 /nfs/dbraw/zinc/59/45/23/557594523.db2.gz VKSDHKNPPHGPQF-NTCAYCPXSA-N 1 2 417.553 5.829 50 10 HKCALO CCOc1ccccc1/C=C/C(=O)Nc1ccc2[nH+]c(N(CC)CC)cc(C)c2c1 ZINC000004757359 557594544 /nfs/dbraw/zinc/59/45/44/557594544.db2.gz KJFWPYOTEZWINP-NTCAYCPXSA-N 1 2 403.526 5.440 50 10 HKCALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc12 ZINC000004757619 132287832 /nfs/dbraw/zinc/28/78/32/132287832.db2.gz SZQAJIFPRANXMX-RMKNXTFCSA-N 1 2 419.956 6.085 50 10 HKCALO COc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1 ZINC000004757652 132287899 /nfs/dbraw/zinc/28/78/99/132287899.db2.gz ZVWBYHKNNYFADF-IZZDOVSWSA-N 1 2 415.537 5.440 50 10 HKCALO Cn1c(/N=N/c2c(Nc3ccc([NH+](C)C)cc3)ccc3ccccc32)nc2ccccc21 ZINC000004786118 559063918 /nfs/dbraw/zinc/06/39/18/559063918.db2.gz ZVLTXVDZARCTQX-QVIHXGFCSA-N 1 2 420.520 6.952 50 10 HKCALO O=C(c1ccccc1)c1ccc(O)c([C@@H](c2ccccc2Cl)[NH+]2CCCCC2)c1O ZINC000004854753 560877300 /nfs/dbraw/zinc/87/73/00/560877300.db2.gz JKYBXTTWNPIXTM-HSZRJFAPSA-N 1 2 421.924 5.558 50 10 HKCALO O=C(c1ccccc1)c1ccc(O)c([C@H](c2ccccc2Cl)[NH+]2CCCCC2)c1O ZINC000004854755 559192440 /nfs/dbraw/zinc/19/24/40/559192440.db2.gz JKYBXTTWNPIXTM-QHCPKHFHSA-N 1 2 421.924 5.558 50 10 HKCALO O=[N+]([O-])c1ccccc1[C@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000005049622 557630162 /nfs/dbraw/zinc/63/01/62/557630162.db2.gz OCYVWYYXKBHAPT-IBGZPJMESA-N 1 2 406.829 5.099 50 10 HKCALO O=[N+]([O-])c1ccccc1[C@@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000005049624 557630152 /nfs/dbraw/zinc/63/01/52/557630152.db2.gz OCYVWYYXKBHAPT-LJQANCHMSA-N 1 2 406.829 5.099 50 10 HKCALO O=[N+]([O-])c1cccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000005065737 557633645 /nfs/dbraw/zinc/63/36/45/557633645.db2.gz UHSSEKBLOXZQBL-IBGZPJMESA-N 1 2 406.829 5.099 50 10 HKCALO O=[N+]([O-])c1cccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000005065738 557633875 /nfs/dbraw/zinc/63/38/75/557633875.db2.gz UHSSEKBLOXZQBL-LJQANCHMSA-N 1 2 406.829 5.099 50 10 HKCALO O=[N+]([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000005077534 557634273 /nfs/dbraw/zinc/63/42/73/557634273.db2.gz USIQCHRWOBQZTQ-IBGZPJMESA-N 1 2 406.829 5.099 50 10 HKCALO O=[N+]([O-])c1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000005077537 557634161 /nfs/dbraw/zinc/63/41/61/557634161.db2.gz USIQCHRWOBQZTQ-LJQANCHMSA-N 1 2 406.829 5.099 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)ccc2cccnc21 ZINC000005102077 557635957 /nfs/dbraw/zinc/63/59/57/557635957.db2.gz GJOFFFPLJMPGBK-IBGZPJMESA-N 1 2 406.283 5.299 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)ccc2cccnc21 ZINC000005102079 557635914 /nfs/dbraw/zinc/63/59/14/557635914.db2.gz GJOFFFPLJMPGBK-LJQANCHMSA-N 1 2 406.283 5.299 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(Br)c2)ccc2cccnc21 ZINC000005590462 560627260 /nfs/dbraw/zinc/62/72/60/560627260.db2.gz CEZRPXUKXINVND-IBGZPJMESA-N 1 2 406.283 5.299 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(Br)c2)ccc2cccnc21 ZINC000005590469 560627299 /nfs/dbraw/zinc/62/72/99/560627299.db2.gz CEZRPXUKXINVND-LJQANCHMSA-N 1 2 406.283 5.299 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(OC3CCCC3)cc2)ccc2cccnc21 ZINC000005660957 557666973 /nfs/dbraw/zinc/66/69/73/557666973.db2.gz LTZWVBLOCVAVAH-DEOSSOPVSA-N 1 2 411.505 5.858 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(OC3CCCC3)cc2)ccc2cccnc21 ZINC000005660958 557667073 /nfs/dbraw/zinc/66/70/73/557667073.db2.gz LTZWVBLOCVAVAH-XMMPIXPASA-N 1 2 411.505 5.858 50 10 HKCALO CC[NH+](CC)c1ccc(NN=C2C=CC=C(C(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000005794922 557674975 /nfs/dbraw/zinc/67/49/75/557674975.db2.gz IPWSWHFLSWKECV-CYYJNZCTSA-N 1 2 418.497 5.915 50 10 HKCALO CCCC[NH+](CCCC)c1ccc(/C=C/c2ccc(C(=O)C(F)(F)F)cc2)cc1 ZINC000006203662 557693975 /nfs/dbraw/zinc/69/39/75/557693975.db2.gz HVWDIHBWRAWRHS-BQYQJAHWSA-N 1 2 403.488 7.009 50 10 HKCALO Clc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000009289118 571245366 /nfs/dbraw/zinc/24/53/66/571245366.db2.gz BNWNUAAZVXHHCO-UHFFFAOYSA-N 1 2 423.097 6.407 50 10 HKCALO Cn1cc(/C=C2/c3ccc(Cl)cc3N(C[NH+]3CCCCCC3)C2=O)c2ccccc21 ZINC000009423418 571257530 /nfs/dbraw/zinc/25/75/30/571257530.db2.gz CGNURARBAHRMDM-HMAPJEAMSA-N 1 2 419.956 5.552 50 10 HKCALO Cn1cc(/C=C2/c3ccc(Cl)cc3N(C[NH+]3CCCCC3)C2=O)c2ccccc21 ZINC000009423603 571257568 /nfs/dbraw/zinc/25/75/68/571257568.db2.gz QNDMJMANPMHJNZ-BKUYFWCQSA-N 1 2 405.929 5.162 50 10 HKCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1cccc(Br)c1 ZINC000009775241 557849667 /nfs/dbraw/zinc/84/96/67/557849667.db2.gz IOJCTGUDFQVUEZ-NRFANRHFSA-N 1 2 406.283 5.299 50 10 HKCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(Br)cc1 ZINC000009775244 557849683 /nfs/dbraw/zinc/84/96/83/557849683.db2.gz RLKMCPRJMIJCJK-NRFANRHFSA-N 1 2 406.283 5.299 50 10 HKCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(Br)cc1 ZINC000009775245 557849574 /nfs/dbraw/zinc/84/95/74/557849574.db2.gz RLKMCPRJMIJCJK-OAQYLSRUSA-N 1 2 406.283 5.299 50 10 HKCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1cccc(Br)c1 ZINC000009777395 557849677 /nfs/dbraw/zinc/84/96/77/557849677.db2.gz IOJCTGUDFQVUEZ-OAQYLSRUSA-N 1 2 406.283 5.299 50 10 HKCALO CCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000013535670 558537287 /nfs/dbraw/zinc/53/72/87/558537287.db2.gz FKAMNBDKFVTICX-UHFFFAOYSA-N 1 2 402.336 5.697 50 10 HKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2c(F)cccc2Cl)cc(Cl)c2cccnc12 ZINC000015016963 558702735 /nfs/dbraw/zinc/70/27/35/558702735.db2.gz QPRHRZANSCEYHV-LJQANCHMSA-N 1 2 414.267 5.983 50 10 HKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2c(F)cccc2Cl)cc(Cl)c2cccnc12 ZINC000015016964 558702698 /nfs/dbraw/zinc/70/26/98/558702698.db2.gz QPRHRZANSCEYHV-IBGZPJMESA-N 1 2 414.267 5.983 50 10 HKCALO COc1cc(C2SCCS2)cc(C[N@H+](C)Cc2c(F)cccc2Cl)c1O ZINC000015497250 558741592 /nfs/dbraw/zinc/74/15/92/558741592.db2.gz ZMHFEWGKEMJUDV-UHFFFAOYSA-N 1 2 413.967 5.304 50 10 HKCALO COc1cc(C2SCCS2)cc(C[N@@H+](C)Cc2c(F)cccc2Cl)c1O ZINC000015497250 558741593 /nfs/dbraw/zinc/74/15/93/558741593.db2.gz ZMHFEWGKEMJUDV-UHFFFAOYSA-N 1 2 413.967 5.304 50 10 HKCALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1OC ZINC000018190477 558832879 /nfs/dbraw/zinc/83/28/79/558832879.db2.gz HKCRQZKYEZZYKD-HSZRJFAPSA-N 1 2 415.493 5.253 50 10 HKCALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1OC ZINC000018190480 558832923 /nfs/dbraw/zinc/83/29/23/558832923.db2.gz HKCRQZKYEZZYKD-QHCPKHFHSA-N 1 2 415.493 5.253 50 10 HKCALO CCN(CC)c1ccc(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)c(O)c1 ZINC000019323313 558867596 /nfs/dbraw/zinc/86/75/96/558867596.db2.gz FSMOGYAYOBTPSD-UHFFFAOYSA-N 1 2 415.581 5.255 50 10 HKCALO CCN(CC)c1ccc(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)c(O)c1 ZINC000019323313 558867599 /nfs/dbraw/zinc/86/75/99/558867599.db2.gz FSMOGYAYOBTPSD-UHFFFAOYSA-N 1 2 415.581 5.255 50 10 HKCALO CN(C)c1ccc(/C=C/C2N(Cc3ccccc3)CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000019324969 558867791 /nfs/dbraw/zinc/86/77/91/558867791.db2.gz GWPLRBJONSCRSH-KNTRCKAVSA-N 1 2 411.593 5.500 50 10 HKCALO CN(C)c1ccc(/C=C/C2N(Cc3ccccc3)CCC[N@H+]2Cc2ccccc2)cc1 ZINC000019324969 558867795 /nfs/dbraw/zinc/86/77/95/558867795.db2.gz GWPLRBJONSCRSH-KNTRCKAVSA-N 1 2 411.593 5.500 50 10 HKCALO CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCOCC2)cc1 ZINC000019419685 558885386 /nfs/dbraw/zinc/88/53/86/558885386.db2.gz XXYCFYHVQMQCTD-XMMPIXPASA-N 1 2 424.629 5.475 50 10 biogenic HKCALO CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCOCC2)cc1 ZINC000019419687 558885353 /nfs/dbraw/zinc/88/53/53/558885353.db2.gz XXYCFYHVQMQCTD-DEOSSOPVSA-N 1 2 424.629 5.475 50 10 biogenic HKCALO O=C1C=CC(=NNc2ccccc2)C=C1C(=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019873639 558299680 /nfs/dbraw/zinc/29/96/80/558299680.db2.gz WOQPEEYMBIDEKI-OCEACIFDSA-N 1 2 416.550 5.301 50 10 HKCALO Oc1c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000020265752 558352567 /nfs/dbraw/zinc/35/25/67/558352567.db2.gz AVMAPEYTCJBJBG-IBGZPJMESA-N 1 2 422.834 5.034 50 10 HKCALO Oc1c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000020265756 558352513 /nfs/dbraw/zinc/35/25/13/558352513.db2.gz AVMAPEYTCJBJBG-LJQANCHMSA-N 1 2 422.834 5.034 50 10 HKCALO CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc2ccc(C)cc2[nH+]c1N1CCCCC1 ZINC000021581182 568719989 /nfs/dbraw/zinc/71/99/89/568719989.db2.gz QUHAOQRSSOXKLW-QJOMJCCJSA-N 1 2 410.521 5.340 50 10 HKCALO Cc1ccc(-c2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)o2)cc1Cl ZINC000023115457 559012918 /nfs/dbraw/zinc/01/29/18/559012918.db2.gz GNRBLISCUBZYDC-UHFFFAOYSA-N 1 2 410.970 5.402 50 10 HKCALO Cn1c2ccccc2c([C@@H](Nc2cccc[nH+]2)c2ccccc2O)c1-c1ccccc1 ZINC000023203369 527108868 /nfs/dbraw/zinc/10/88/68/527108868.db2.gz RJORGMZQWYTEET-SANMLTNESA-N 1 2 405.501 6.147 50 10 HKCALO Cn1c2ccccc2c([C@H](Nc2cccc[nH+]2)c2ccccc2O)c1-c1ccccc1 ZINC000023203372 527110345 /nfs/dbraw/zinc/11/03/45/527110345.db2.gz RJORGMZQWYTEET-AREMUKBSSA-N 1 2 405.501 6.147 50 10 HKCALO Oc1ccc[nH+]c1N[C@H](c1ccc(Br)cc1)c1ccc2cccnc2c1O ZINC000049564998 568452215 /nfs/dbraw/zinc/45/22/15/568452215.db2.gz DHWYBHIHZZDTBZ-GOSISDBHSA-N 1 2 422.282 5.005 50 10 HKCALO Oc1ccc[nH+]c1N[C@@H](c1ccc(Br)cc1)c1ccc2cccnc2c1O ZINC000049565000 568452166 /nfs/dbraw/zinc/45/21/66/568452166.db2.gz DHWYBHIHZZDTBZ-SFHVURJKSA-N 1 2 422.282 5.005 50 10 HKCALO CC[NH+](CC)/C(=C\c1cccc2c1C(=O)c1ccccc1C2=O)COc1ccccc1 ZINC000049717464 568453464 /nfs/dbraw/zinc/45/34/64/568453464.db2.gz FSICVFKGBPOUHC-JZJYNLBNSA-N 1 2 411.501 5.224 50 10 HKCALO Oc1c(Cl)cc(Cl)cc1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000055292376 558878561 /nfs/dbraw/zinc/87/85/61/558878561.db2.gz SSKIVDIAEYKORI-UHFFFAOYSA-N 1 2 405.247 5.040 50 10 HKCALO CCN(CC)c1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000057396358 558888298 /nfs/dbraw/zinc/88/82/98/558888298.db2.gz AKJYCLYHRZMBBN-DEOSSOPVSA-N 1 2 412.537 5.692 50 10 HKCALO CCN(CC)c1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000057396361 558888263 /nfs/dbraw/zinc/88/82/63/558888263.db2.gz AKJYCLYHRZMBBN-XMMPIXPASA-N 1 2 412.537 5.692 50 10 HKCALO O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Nc1ccc([NH2+]C2CCOCC2)cc1 ZINC000058265974 558915537 /nfs/dbraw/zinc/91/55/37/558915537.db2.gz HNMMOJVKAKFQIO-UHFFFAOYSA-N 1 2 415.799 5.602 50 10 HKCALO Cc1cc(NCc2ccc(N3CCC(O)CC3)c(F)c2)[nH+]c2c1cccc2C(C)C ZINC000058402189 558924169 /nfs/dbraw/zinc/92/41/69/558924169.db2.gz AKNSSPYNWPYFQH-UHFFFAOYSA-N 1 2 407.533 5.379 50 10 HKCALO CC(C)CO[C@@H](C)c1noc(C[N@H+](Cc2ccccc2O)[C@@H](C)c2ccccc2)n1 ZINC000095451556 568614655 /nfs/dbraw/zinc/61/46/55/568614655.db2.gz ROAPKVMCQPAHHN-OALUTQOASA-N 1 2 409.530 5.272 50 10 HKCALO CC(C)CO[C@@H](C)c1noc(C[N@@H+](Cc2ccccc2O)[C@@H](C)c2ccccc2)n1 ZINC000095451556 568614657 /nfs/dbraw/zinc/61/46/57/568614657.db2.gz ROAPKVMCQPAHHN-OALUTQOASA-N 1 2 409.530 5.272 50 10 HKCALO CC(C)CO[C@H](C)c1noc(C[N@H+](Cc2ccccc2O)[C@@H](C)c2ccccc2)n1 ZINC000095451557 568614753 /nfs/dbraw/zinc/61/47/53/568614753.db2.gz ROAPKVMCQPAHHN-RBUKOAKNSA-N 1 2 409.530 5.272 50 10 HKCALO CC(C)CO[C@H](C)c1noc(C[N@@H+](Cc2ccccc2O)[C@@H](C)c2ccccc2)n1 ZINC000095451557 568614756 /nfs/dbraw/zinc/61/47/56/568614756.db2.gz ROAPKVMCQPAHHN-RBUKOAKNSA-N 1 2 409.530 5.272 50 10 HKCALO CCN1C(=O)C(=C2C=C(C)[NH+](CCc3ccc(Cl)cc3)C(C)=C2)SC1=S ZINC000096346846 568737878 /nfs/dbraw/zinc/73/78/78/568737878.db2.gz OMNCRUJTUBFZJH-UHFFFAOYSA-N 1 2 404.988 5.140 50 10 HKCALO COc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1 ZINC000100287968 559192745 /nfs/dbraw/zinc/19/27/45/559192745.db2.gz IVNQBDUJXNLIHN-MDWZMJQESA-N 1 2 401.510 5.194 50 10 HKCALO CC(C)CO[C@H](C)c1noc(C[N@H+](Cc2ccccc2O)[C@H](C)c2ccccc2)n1 ZINC000108149717 560897995 /nfs/dbraw/zinc/89/79/95/560897995.db2.gz ROAPKVMCQPAHHN-RTBURBONSA-N 1 2 409.530 5.272 50 10 HKCALO CC(C)CO[C@H](C)c1noc(C[N@@H+](Cc2ccccc2O)[C@H](C)c2ccccc2)n1 ZINC000108149717 560897997 /nfs/dbraw/zinc/89/79/97/560897997.db2.gz ROAPKVMCQPAHHN-RTBURBONSA-N 1 2 409.530 5.272 50 10 HKCALO CC(C)CO[C@@H](C)c1noc(C[N@H+](Cc2ccccc2O)[C@H](C)c2ccccc2)n1 ZINC000108149720 560898229 /nfs/dbraw/zinc/89/82/29/560898229.db2.gz ROAPKVMCQPAHHN-MOPGFXCFSA-N 1 2 409.530 5.272 50 10 HKCALO CC(C)CO[C@@H](C)c1noc(C[N@@H+](Cc2ccccc2O)[C@H](C)c2ccccc2)n1 ZINC000108149720 560898231 /nfs/dbraw/zinc/89/82/31/560898231.db2.gz ROAPKVMCQPAHHN-MOPGFXCFSA-N 1 2 409.530 5.272 50 10 HKCALO COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1[nH]c[nH+]c1C ZINC000299758971 569382332 /nfs/dbraw/zinc/38/23/32/569382332.db2.gz MMZAVLWXCWFZCB-FQEVSTJZSA-N 1 2 401.482 5.249 50 10 HKCALO COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1[nH]c[nH+]c1C ZINC000299758992 569382386 /nfs/dbraw/zinc/38/23/86/569382386.db2.gz MMZAVLWXCWFZCB-HXUWFJFHSA-N 1 2 401.482 5.249 50 10 HKCALO COc1ccc2c(c1)S[C@@H](c1ccc(OC)c(C)c1)CCN2Cc1[nH]c[nH+]c1C ZINC000299784566 569382394 /nfs/dbraw/zinc/38/23/94/569382394.db2.gz HFVIFQYQTKVSSE-JOCHJYFZSA-N 1 2 409.555 5.287 50 10 HKCALO COc1ccc2c(c1)S[C@H](c1ccc(OC)c(C)c1)CCN2Cc1[nH]c[nH+]c1C ZINC000299784582 569382317 /nfs/dbraw/zinc/38/23/17/569382317.db2.gz HFVIFQYQTKVSSE-QFIPXVFZSA-N 1 2 409.555 5.287 50 10 HKCALO