smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2ccc(O)c(C[N@@H+](C)Cc3ccc(Br)s3)c2c1 ZINC000007782219 221011697 /nfs/dbraw/zinc/01/16/97/221011697.db2.gz NMTYNVOBPOKEDX-UHFFFAOYSA-N 1 1 392.318 5.010 50 10 GKCAMO Cn1ccnc1[C@@H](c1ccc(Cl)cc1)[N@H+](C)Cc1c(O)ccc2ccccc21 ZINC000084321961 222315022 /nfs/dbraw/zinc/31/50/22/222315022.db2.gz AVACYRUUXFEQEK-JOCHJYFZSA-N 1 1 391.902 5.154 50 10 GKCAMO Cn1ccnc1[C@@H](c1ccc(Cl)cc1)[N@@H+](C)Cc1c(O)ccc2ccccc21 ZINC000084321961 222315027 /nfs/dbraw/zinc/31/50/27/222315027.db2.gz AVACYRUUXFEQEK-JOCHJYFZSA-N 1 1 391.902 5.154 50 10 GKCAMO Cc1ccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)s1 ZINC000001132808 570246246 /nfs/dbraw/zinc/24/62/46/570246246.db2.gz XRBPURWCUNERFH-NRFANRHFSA-N 1 1 375.497 5.524 50 10 GKCAMO Cc1ccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)cc1 ZINC000020598816 570269642 /nfs/dbraw/zinc/26/96/42/570269642.db2.gz CBRMZNJPKRDNDB-KRWDZBQOSA-N 1 1 381.907 5.124 50 10 GKCAMO CCOc1ccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002834247 570305703 /nfs/dbraw/zinc/30/57/03/570305703.db2.gz HKGVFHKMOBAOEG-QHCPKHFHSA-N 1 1 399.494 5.552 50 10 GKCAMO COc1cccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000004178197 570361221 /nfs/dbraw/zinc/36/12/21/570361221.db2.gz FEQPLAMQCMIQNR-JOCHJYFZSA-N 1 1 385.467 5.162 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc3cccnc3c2O)c2c(F)cccc2Cl)c1 ZINC000005102225 570429627 /nfs/dbraw/zinc/42/96/27/570429627.db2.gz CRIZOPXWFAJBPS-OAQYLSRUSA-N 1 1 393.849 5.638 50 10 GKCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182554 570495886 /nfs/dbraw/zinc/49/58/86/570495886.db2.gz IXPXHTIFIUQBBL-INIZCTEOSA-N 1 1 392.499 5.382 50 10 GKCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182534 570495968 /nfs/dbraw/zinc/49/59/68/570495968.db2.gz NTLNEQWBZYKIFO-HNNXBMFYSA-N 1 1 378.472 5.074 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc(C(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000013060384 570744742 /nfs/dbraw/zinc/74/47/42/570744742.db2.gz IUBFBKTYCGEBEG-QHCPKHFHSA-N 1 1 383.495 5.969 50 10 GKCAMO CSc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000001171679 209310168 /nfs/dbraw/zinc/31/01/68/209310168.db2.gz HXUCONQSWLUJMR-OAQYLSRUSA-N 1 1 387.508 5.567 50 10 GKCAMO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c21 ZINC000000634124 212143293 /nfs/dbraw/zinc/14/32/93/212143293.db2.gz PITXMSAZLCZDMS-INIZCTEOSA-N 1 1 393.483 5.214 50 10 GKCAMO Cc1cccc(N[C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)[nH+]1 ZINC000005102329 204111680 /nfs/dbraw/zinc/11/16/80/204111680.db2.gz ALVSIURCXDRPIW-FQEVSTJZSA-N 1 1 375.859 5.499 50 10 GKCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182593 204117621 /nfs/dbraw/zinc/11/76/21/204117621.db2.gz AYMYIKSUYDGIEW-HNNXBMFYSA-N 1 1 392.499 5.239 50 10 GKCAMO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c21 ZINC000000634112 206290383 /nfs/dbraw/zinc/29/03/83/206290383.db2.gz PEENJXFCZVHDDY-MRXNPFEDSA-N 1 1 393.483 5.357 50 10 GKCAMO Oc1ccc(-c2cccnc2)cc1C[N@@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020453291 207194518 /nfs/dbraw/zinc/19/45/18/207194518.db2.gz OHXQQXWRMXDFQK-UHFFFAOYSA-N 1 1 394.518 5.699 50 10 GKCAMO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]CCc1cccc(F)c1 ZINC000019840584 210302693 /nfs/dbraw/zinc/30/26/93/210302693.db2.gz PEHYFBSOBOQKPZ-UHFFFAOYSA-N 1 1 378.472 5.140 50 10 GKCAMO Oc1ccc2cc(Br)ccc2c1C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000016353582 221360780 /nfs/dbraw/zinc/36/07/80/221360780.db2.gz YPAYLTLVZAAMJM-GFCCVEGCSA-N 1 1 388.227 5.082 50 10 GKCAMO CCOc1ccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002834248 570305660 /nfs/dbraw/zinc/30/56/60/570305660.db2.gz HKGVFHKMOBAOEG-HSZRJFAPSA-N 1 1 399.494 5.552 50 10 GKCAMO CCCOc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002834636 570305768 /nfs/dbraw/zinc/30/57/68/570305768.db2.gz VWFITOYWQVZLRO-HSZRJFAPSA-N 1 1 399.494 5.634 50 10 GKCAMO CCCC[N@@H+](Cc1ccccc1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000002893961 570317302 /nfs/dbraw/zinc/31/73/02/570317302.db2.gz OTPIQWGABDQMJC-UHFFFAOYSA-N 1 1 381.604 6.790 50 10 GKCAMO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]CCc1ccc(F)cc1 ZINC000023128798 570345464 /nfs/dbraw/zinc/34/54/64/570345464.db2.gz FGMPHSLKNIEWGM-UHFFFAOYSA-N 1 1 378.472 5.140 50 10 GKCAMO COc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000004178223 570361142 /nfs/dbraw/zinc/36/11/42/570361142.db2.gz BFPBMCYGOUABQS-QFIPXVFZSA-N 1 1 385.467 5.162 50 10 GKCAMO CCOc1ccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000005102200 570429451 /nfs/dbraw/zinc/42/94/51/570429451.db2.gz KELBRRFGLICPTL-QFIPXVFZSA-N 1 1 385.467 5.244 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc3cccnc3c2O)c2c(F)cccc2Cl)c1 ZINC000005102224 570429455 /nfs/dbraw/zinc/42/94/55/570429455.db2.gz CRIZOPXWFAJBPS-NRFANRHFSA-N 1 1 393.849 5.638 50 10 GKCAMO Cc1ccsc1[C@H]1CCCCC[N@H+]1Cc1cc(Br)ccc1O ZINC000033087163 570519945 /nfs/dbraw/zinc/51/99/45/570519945.db2.gz AMIIPLSKVZSRLT-MRXNPFEDSA-N 1 1 380.351 5.642 50 10 GKCAMO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347499 570629232 /nfs/dbraw/zinc/62/92/32/570629232.db2.gz LBLXKFCYZUSRQN-OAQYLSRUSA-N 1 1 387.310 5.496 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347499 570629233 /nfs/dbraw/zinc/62/92/33/570629233.db2.gz LBLXKFCYZUSRQN-OAQYLSRUSA-N 1 1 387.310 5.496 50 10 GKCAMO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)Cc1cc2c(cc1O)[nH]c1ccccc12 ZINC000012844761 210017547 /nfs/dbraw/zinc/01/75/47/210017547.db2.gz VBQJLAGDGBQYIH-UHFFFAOYSA-N 1 1 385.294 5.966 50 10 GKCAMO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c21 ZINC000000634116 212142908 /nfs/dbraw/zinc/14/29/08/212142908.db2.gz PEENJXFCZVHDDY-INIZCTEOSA-N 1 1 393.483 5.357 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc(OC(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000004178179 204031726 /nfs/dbraw/zinc/03/17/26/204031726.db2.gz YKZKWSQMGGRFSG-HSZRJFAPSA-N 1 1 399.494 5.633 50 10 GKCAMO Cc1cccc(C[N@H+]2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c1O ZINC000067919632 211028263 /nfs/dbraw/zinc/02/82/63/211028263.db2.gz OLTXQZYHAUIROI-UHFFFAOYSA-N 1 1 395.886 5.121 50 10 GKCAMO CSc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000001171678 570253281 /nfs/dbraw/zinc/25/32/81/570253281.db2.gz HXUCONQSWLUJMR-NRFANRHFSA-N 1 1 387.508 5.567 50 10 GKCAMO CCc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002838754 570306588 /nfs/dbraw/zinc/30/65/88/570306588.db2.gz VMJSGPIXIRITKR-HSZRJFAPSA-N 1 1 383.495 5.716 50 10 GKCAMO Cc1ccc2ccc([C@@H](Nc3cccc(C)[nH+]3)c3ccc(N(C)C)cc3)c(O)c2n1 ZINC000004164725 570360601 /nfs/dbraw/zinc/36/06/01/570360601.db2.gz HOCWFUDKLDDDRQ-QHCPKHFHSA-N 1 1 398.510 5.220 50 10 GKCAMO CCc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2O)cc1 ZINC000036348098 570630779 /nfs/dbraw/zinc/63/07/79/570630779.db2.gz MKYONUCYGXKGDV-QHCPKHFHSA-N 1 1 380.919 5.405 50 10 GKCAMO Oc1ccc2ccccc2c1C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007778591 571036504 /nfs/dbraw/zinc/03/65/04/571036504.db2.gz GYKNCMUFQFWVHR-NRFANRHFSA-N 1 1 375.468 5.044 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2cccc(Cl)c2)c2ccc3ccc(C)nc3c2O)c1 ZINC000015016658 210143489 /nfs/dbraw/zinc/14/34/89/210143489.db2.gz KJAOWXWSRYJKIM-OAQYLSRUSA-N 1 1 389.886 5.807 50 10 GKCAMO C[N@@H+](Cc1cccs1)Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1O ZINC000014881812 210129173 /nfs/dbraw/zinc/12/91/73/210129173.db2.gz UFWKTIFPIIRAQB-UHFFFAOYSA-N 1 1 394.927 5.954 50 10 GKCAMO CC[N@@H+](CC[C@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000003999253 209231438 /nfs/dbraw/zinc/23/14/38/209231438.db2.gz KLOPJCYKQLMTCP-SANMLTNESA-N 1 1 394.603 5.492 50 10 biogenic GKCAMO COc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000004178224 204031389 /nfs/dbraw/zinc/03/13/89/204031389.db2.gz BFPBMCYGOUABQS-JOCHJYFZSA-N 1 1 385.467 5.162 50 10 GKCAMO COc1ccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000004631200 204058991 /nfs/dbraw/zinc/05/89/91/204058991.db2.gz AZRSNEKCPHXKFJ-QFIPXVFZSA-N 1 1 385.467 5.162 50 10 GKCAMO CCOC(=O)c1c(C)oc2ccc(O)c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c21 ZINC000005182757 204117708 /nfs/dbraw/zinc/11/77/08/204117708.db2.gz IHEALTAVBHOTTP-WNSKOXEYSA-N 1 1 385.504 5.024 50 10 GKCAMO Cn1ccnc1[C@H](c1ccc(Cl)cc1)[N@H+](C)Cc1c(O)ccc2ccccc21 ZINC000084321962 205393677 /nfs/dbraw/zinc/39/36/77/205393677.db2.gz AVACYRUUXFEQEK-QFIPXVFZSA-N 1 1 391.902 5.154 50 10 GKCAMO Cn1ccnc1[C@H](c1ccc(Cl)cc1)[N@@H+](C)Cc1c(O)ccc2ccccc21 ZINC000084321962 205393681 /nfs/dbraw/zinc/39/36/81/205393681.db2.gz AVACYRUUXFEQEK-QFIPXVFZSA-N 1 1 391.902 5.154 50 10 GKCAMO CCOc1cccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000002095017 206398974 /nfs/dbraw/zinc/39/89/74/206398974.db2.gz KGZSXOLZAURDIX-HSZRJFAPSA-N 1 1 399.494 5.552 50 10 GKCAMO CC(C)(C)c1cc([C@@H](c2ccccc2O)[NH+]2CCOCC2)cc(C(C)(C)C)c1O ZINC000020840272 210362194 /nfs/dbraw/zinc/36/21/94/210362194.db2.gz GYYGKFKKUKBBRU-QFIPXVFZSA-N 1 1 397.559 5.114 50 10 GKCAMO COc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1C ZINC000015016791 221326960 /nfs/dbraw/zinc/32/69/60/221326960.db2.gz RIINSJBWIPMKCE-QFIPXVFZSA-N 1 1 385.467 5.162 50 10 GKCAMO Oc1ccc2cc(Br)ccc2c1C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016353584 221360983 /nfs/dbraw/zinc/36/09/83/221360983.db2.gz YPAYLTLVZAAMJM-LBPRGKRZSA-N 1 1 388.227 5.082 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc3ccc(C)nc3c2O)c2cc(C)ccc2C)c1 ZINC000002839075 570306742 /nfs/dbraw/zinc/30/67/42/570306742.db2.gz LWRIRUDIKOTCLE-DEOSSOPVSA-N 1 1 383.495 5.771 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc3ccccc3c2)c2ccc3cccnc3c2O)c1 ZINC000002874078 570314269 /nfs/dbraw/zinc/31/42/69/570314269.db2.gz ACOPCCNQZUNLPD-DEOSSOPVSA-N 1 1 391.474 5.999 50 10 GKCAMO CCC[NH+](CCC)Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCCC1 ZINC000005182454 570496586 /nfs/dbraw/zinc/49/65/86/570496586.db2.gz GWCGFYOFOCENHY-UHFFFAOYSA-N 1 1 386.536 5.131 50 10 GKCAMO Cc1ccsc1[C@@H]1CCCCC[N@H+]1Cc1cc(Br)ccc1O ZINC000033087162 570519763 /nfs/dbraw/zinc/51/97/63/570519763.db2.gz AMIIPLSKVZSRLT-INIZCTEOSA-N 1 1 380.351 5.642 50 10 GKCAMO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347498 570629129 /nfs/dbraw/zinc/62/91/29/570629129.db2.gz LBLXKFCYZUSRQN-NRFANRHFSA-N 1 1 387.310 5.496 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347498 570629131 /nfs/dbraw/zinc/62/91/31/570629131.db2.gz LBLXKFCYZUSRQN-NRFANRHFSA-N 1 1 387.310 5.496 50 10 GKCAMO COc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1C ZINC000015016790 570871846 /nfs/dbraw/zinc/87/18/46/570871846.db2.gz RIINSJBWIPMKCE-JOCHJYFZSA-N 1 1 385.467 5.162 50 10 GKCAMO CC(C)(C)c1cc(CN2CC[NH+](Cc3ccccc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000019633988 571022301 /nfs/dbraw/zinc/02/23/01/571022301.db2.gz OROPZOODADQDSL-UHFFFAOYSA-N 1 1 394.603 5.305 50 10 GKCAMO Oc1ccc2ccccc2c1C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007778590 571036016 /nfs/dbraw/zinc/03/60/16/571036016.db2.gz GYKNCMUFQFWVHR-OAQYLSRUSA-N 1 1 375.468 5.044 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc(C(C)(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000015015551 210143874 /nfs/dbraw/zinc/14/38/74/210143874.db2.gz ZTZYFPVPRKUORH-QHCPKHFHSA-N 1 1 397.522 6.143 50 10 GKCAMO CCC[NH+](CCC)Cc1c2c(ccc1O)oc(C)c2C(=O)Nc1ccccc1C ZINC000005182450 204117743 /nfs/dbraw/zinc/11/77/43/204117743.db2.gz MAJWUYTZNFDTCI-UHFFFAOYSA-N 1 1 394.515 5.630 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037523141 205027335 /nfs/dbraw/zinc/02/73/35/205027335.db2.gz KEFOMMJEVYBVDI-NRFANRHFSA-N 1 1 386.417 5.208 50 10 GKCAMO C[C@@H](c1ccccc1)[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccccc1O ZINC000095410940 208181721 /nfs/dbraw/zinc/18/17/21/208181721.db2.gz IGFSLPHQSBVPAB-SFHVURJKSA-N 1 1 385.467 5.206 50 10 GKCAMO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccccc1O ZINC000095410940 208181726 /nfs/dbraw/zinc/18/17/26/208181726.db2.gz IGFSLPHQSBVPAB-SFHVURJKSA-N 1 1 385.467 5.206 50 10 GKCAMO CC(C)(C)c1cc([C@H](c2ccccc2O)[NH+]2CCOCC2)cc(C(C)(C)C)c1O ZINC000020840269 210363723 /nfs/dbraw/zinc/36/37/23/210363723.db2.gz GYYGKFKKUKBBRU-JOCHJYFZSA-N 1 1 397.559 5.114 50 10 GKCAMO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000020920283 570285057 /nfs/dbraw/zinc/28/50/57/570285057.db2.gz MZHZYJIAMFIQQJ-UHFFFAOYSA-N 1 1 399.519 5.483 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc(OC(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000004178177 570361160 /nfs/dbraw/zinc/36/11/60/570361160.db2.gz YKZKWSQMGGRFSG-QHCPKHFHSA-N 1 1 399.494 5.633 50 10 GKCAMO COc1ccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000004631201 570389035 /nfs/dbraw/zinc/38/90/35/570389035.db2.gz AZRSNEKCPHXKFJ-JOCHJYFZSA-N 1 1 385.467 5.162 50 10 GKCAMO COc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C ZINC000004631185 570389104 /nfs/dbraw/zinc/38/91/04/570389104.db2.gz DKQBPEMVMILWCL-QHCPKHFHSA-N 1 1 399.494 5.471 50 10 GKCAMO Cc1ccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)s1 ZINC000004998388 570422668 /nfs/dbraw/zinc/42/26/68/570422668.db2.gz XRBPURWCUNERFH-OAQYLSRUSA-N 1 1 375.497 5.524 50 10 GKCAMO Cc1cccc(N[C@H](c2cccc(Cl)c2)c2ccc3cccnc3c2O)[nH+]1 ZINC000005102441 570429558 /nfs/dbraw/zinc/42/95/58/570429558.db2.gz AQUHDFIBNORODJ-HXUWFJFHSA-N 1 1 375.859 5.499 50 10 aggregator GKCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182557 570495954 /nfs/dbraw/zinc/49/59/54/570495954.db2.gz IXPXHTIFIUQBBL-MRXNPFEDSA-N 1 1 392.499 5.382 50 10 GKCAMO Cc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)s1 ZINC000005533966 570627873 /nfs/dbraw/zinc/62/78/73/570627873.db2.gz YKPWXWMEESFCMT-NRFANRHFSA-N 1 1 375.497 5.524 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc(C(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000013060381 570744797 /nfs/dbraw/zinc/74/47/97/570744797.db2.gz IUBFBKTYCGEBEG-HSZRJFAPSA-N 1 1 383.495 5.969 50 10 GKCAMO Oc1ccccc1C[N@H+](Cc1ccco1)Cc1ccc(Cl)nc1C(F)(F)F ZINC000170605226 570863790 /nfs/dbraw/zinc/86/37/90/570863790.db2.gz OUYMEPVTWZRXTK-UHFFFAOYSA-N 1 1 396.796 5.255 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc(N(C)C)cc2)c2ccc3ccc(C)nc3c2O)c1 ZINC000015016649 210143406 /nfs/dbraw/zinc/14/34/06/210143406.db2.gz QYAJBOGTVUKEEW-QHCPKHFHSA-N 1 1 398.510 5.220 50 10 GKCAMO CCOc1cccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000002095013 209346180 /nfs/dbraw/zinc/34/61/80/209346180.db2.gz KGZSXOLZAURDIX-QHCPKHFHSA-N 1 1 399.494 5.552 50 10 GKCAMO CCOc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1C ZINC000002073836 209344606 /nfs/dbraw/zinc/34/46/06/209344606.db2.gz WNNRRYFKFYPPNA-HSZRJFAPSA-N 1 1 399.494 5.552 50 10 GKCAMO COc1cccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000004178195 204032206 /nfs/dbraw/zinc/03/22/06/204032206.db2.gz FEQPLAMQCMIQNR-QFIPXVFZSA-N 1 1 385.467 5.162 50 10 GKCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182536 204118117 /nfs/dbraw/zinc/11/81/17/204118117.db2.gz NTLNEQWBZYKIFO-OAHLLOKOSA-N 1 1 378.472 5.074 50 10 GKCAMO CC[C@@H]1CCCC[N@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1[O-] ZINC000001107987 206352567 /nfs/dbraw/zinc/35/25/67/206352567.db2.gz DHLUXVBUPADWQA-LJQANCHMSA-N 1 1 377.484 5.239 50 10 GKCAMO CC[C@@H]1CCCC[N@@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O ZINC000001107987 206352572 /nfs/dbraw/zinc/35/25/72/206352572.db2.gz DHLUXVBUPADWQA-LJQANCHMSA-N 1 1 377.484 5.239 50 10 GKCAMO CC[C@@H]1CCCC[N@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O ZINC000001107987 206352575 /nfs/dbraw/zinc/35/25/75/206352575.db2.gz DHLUXVBUPADWQA-LJQANCHMSA-N 1 1 377.484 5.239 50 10 GKCAMO Cc1cccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000019739544 207157413 /nfs/dbraw/zinc/15/74/13/207157413.db2.gz UYJKVJJUUZXJNX-QGZVFWFLSA-N 1 1 381.907 5.124 50 10 GKCAMO C[C@H](c1ccccc1)[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccccc1O ZINC000095410941 208181093 /nfs/dbraw/zinc/18/10/93/208181093.db2.gz IGFSLPHQSBVPAB-GOSISDBHSA-N 1 1 385.467 5.206 50 10 GKCAMO C[C@H](c1ccccc1)[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccccc1O ZINC000095410941 208181099 /nfs/dbraw/zinc/18/10/99/208181099.db2.gz IGFSLPHQSBVPAB-GOSISDBHSA-N 1 1 385.467 5.206 50 10 GKCAMO CCN1CC[NH+]([C@@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802328 210298298 /nfs/dbraw/zinc/29/82/98/210298298.db2.gz RSZANTQJONILJX-OAQYLSRUSA-N 1 1 384.564 5.335 50 10 GKCAMO CCc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002838753 570306758 /nfs/dbraw/zinc/30/67/58/570306758.db2.gz VMJSGPIXIRITKR-QHCPKHFHSA-N 1 1 383.495 5.716 50 10 GKCAMO Cc1cc(C(=O)C[NH2+]Cc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1 ZINC000006329398 570392174 /nfs/dbraw/zinc/39/21/74/570392174.db2.gz MNRZJCTULAOGNT-UHFFFAOYSA-N 1 1 387.310 5.373 50 10 GKCAMO CCCCCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000001798410 570425358 /nfs/dbraw/zinc/42/53/58/570425358.db2.gz ZXNVFMKNIXRBTK-UHFFFAOYSA-N 1 1 392.330 6.241 50 10 GKCAMO Cc1cccc(N[C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)[nH+]1 ZINC000005102331 570429470 /nfs/dbraw/zinc/42/94/70/570429470.db2.gz ALVSIURCXDRPIW-HXUWFJFHSA-N 1 1 375.859 5.499 50 10 GKCAMO Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182594 570495983 /nfs/dbraw/zinc/49/59/83/570495983.db2.gz AYMYIKSUYDGIEW-OAHLLOKOSA-N 1 1 392.499 5.239 50 10 GKCAMO CC[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCCC1 ZINC000005182644 570496563 /nfs/dbraw/zinc/49/65/63/570496563.db2.gz FADPSCDBRRILSK-GOSISDBHSA-N 1 1 398.547 5.274 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc3cccnc3c2O)c2c(C)cc(C)cc2C)c1 ZINC000002882453 570539076 /nfs/dbraw/zinc/53/90/76/570539076.db2.gz AIYGOCRMUXRJCZ-XMMPIXPASA-N 1 1 383.495 5.771 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2ccc3cccnc3c2O)c2c(C)cc(C)cc2C)c1 ZINC000002882452 570539102 /nfs/dbraw/zinc/53/91/02/570539102.db2.gz AIYGOCRMUXRJCZ-DEOSSOPVSA-N 1 1 383.495 5.771 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347377 570628488 /nfs/dbraw/zinc/62/84/88/570628488.db2.gz NMDLUOBRTZFJGZ-OAQYLSRUSA-N 1 1 386.417 5.208 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347376 570628804 /nfs/dbraw/zinc/62/88/04/570628804.db2.gz NMDLUOBRTZFJGZ-NRFANRHFSA-N 1 1 386.417 5.208 50 10 GKCAMO CCc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2O)cc1 ZINC000036348097 570630880 /nfs/dbraw/zinc/63/08/80/570630880.db2.gz MKYONUCYGXKGDV-HSZRJFAPSA-N 1 1 380.919 5.405 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc(C(C)(C)C)cc2)c2ccc3cccnc3c2O)c1 ZINC000015015552 210142956 /nfs/dbraw/zinc/14/29/56/210142956.db2.gz ZTZYFPVPRKUORH-HSZRJFAPSA-N 1 1 397.522 6.143 50 10 GKCAMO CCC[NH+](CCC)Cc1c2c(ccc1O)oc(C)c2C(=O)c1ccc(Cl)cc1 ZINC000001314896 203901291 /nfs/dbraw/zinc/90/12/91/203901291.db2.gz ALXSPGMINQCULW-UHFFFAOYSA-N 1 1 399.918 5.953 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)c1 ZINC000004138532 204029582 /nfs/dbraw/zinc/02/95/82/204029582.db2.gz HHGMSICOFPELRA-HXUWFJFHSA-N 1 1 375.859 5.499 50 10 GKCAMO Cc1cc(C(=O)C[NH+]2CCC(C)CC2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000005530401 204137779 /nfs/dbraw/zinc/13/77/79/204137779.db2.gz KAHDLKFUFHHVPX-UHFFFAOYSA-N 1 1 386.539 5.676 50 10 GKCAMO Cc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000000710414 206317604 /nfs/dbraw/zinc/31/76/04/206317604.db2.gz VWUROGBXCFDDHX-UHFFFAOYSA-N 1 1 398.856 5.435 50 10 GKCAMO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]CCc1ccccc1Cl ZINC000019839880 207166697 /nfs/dbraw/zinc/16/66/97/207166697.db2.gz JWHSXJKIQFQAOV-UHFFFAOYSA-N 1 1 394.927 5.655 50 10 GKCAMO Cc1ccc([C@@H](c2ccccc2O)[N@@H+](C)Cc2cnn(-c3ccccc3)c2)cc1 ZINC000095948657 208241816 /nfs/dbraw/zinc/24/18/16/208241816.db2.gz SNVZPIXAGDNWRX-VWLOTQADSA-N 1 1 383.495 5.108 50 10 GKCAMO Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000019739546 570212358 /nfs/dbraw/zinc/21/23/58/570212358.db2.gz UYJKVJJUUZXJNX-KRWDZBQOSA-N 1 1 381.907 5.124 50 10 GKCAMO CCN1CC[NH+]([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802330 570220678 /nfs/dbraw/zinc/22/06/78/570220678.db2.gz RSZANTQJONILJX-NRFANRHFSA-N 1 1 384.564 5.335 50 10 GKCAMO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(C(C)C)CC1)Cc1ccc(F)cc1S2 ZINC000019802332 570220690 /nfs/dbraw/zinc/22/06/90/570220690.db2.gz SIUADEOMEOQVCA-JOCHJYFZSA-N 1 1 398.591 5.724 50 10 GKCAMO Cc1ccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)cc1 ZINC000020598815 570269542 /nfs/dbraw/zinc/26/95/42/570269542.db2.gz CBRMZNJPKRDNDB-QGZVFWFLSA-N 1 1 381.907 5.124 50 10 GKCAMO CCCOc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002834635 570305676 /nfs/dbraw/zinc/30/56/76/570305676.db2.gz VWFITOYWQVZLRO-QHCPKHFHSA-N 1 1 399.494 5.634 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc3ccc(C)nc3c2O)c2cc(C)ccc2C)c1 ZINC000002839074 570306634 /nfs/dbraw/zinc/30/66/34/570306634.db2.gz LWRIRUDIKOTCLE-XMMPIXPASA-N 1 1 383.495 5.771 50 10 GKCAMO Cc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3ccc(N(C)C)cc3)c(O)c2n1 ZINC000004164726 570360524 /nfs/dbraw/zinc/36/05/24/570360524.db2.gz HOCWFUDKLDDDRQ-HSZRJFAPSA-N 1 1 398.510 5.220 50 10 GKCAMO Cc1cccc(N[C@@H](c2cccc(Cl)c2)c2ccc3cccnc3c2O)[nH+]1 ZINC000005102440 570429530 /nfs/dbraw/zinc/42/95/30/570429530.db2.gz AQUHDFIBNORODJ-FQEVSTJZSA-N 1 1 375.859 5.499 50 10 aggregator GKCAMO Cc1ccsc1[C@H](Nc1cccc(C)[nH+]1)c1ccc2ccc(C)nc2c1O ZINC000005740673 570454596 /nfs/dbraw/zinc/45/45/96/570454596.db2.gz DDEXKWRWFNUKNE-HXUWFJFHSA-N 1 1 375.497 5.524 50 10 GKCAMO C[C@@H]([NH2+]Cc1ccc(OCC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1O ZINC000225406063 570570419 /nfs/dbraw/zinc/57/04/19/570570419.db2.gz CWKSDTFOGWGMAB-LLVKDONJSA-N 1 1 393.327 5.203 50 10 GKCAMO Cc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)s1 ZINC000005533953 570664166 /nfs/dbraw/zinc/66/41/66/570664166.db2.gz YKPWXWMEESFCMT-OAQYLSRUSA-N 1 1 375.497 5.524 50 10 GKCAMO CC[C@H]1CCCC[N@@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O ZINC000001107986 570753324 /nfs/dbraw/zinc/75/33/24/570753324.db2.gz DHLUXVBUPADWQA-IBGZPJMESA-N 1 1 377.484 5.239 50 10 GKCAMO CC[C@H]1CCCC[N@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1O ZINC000001107986 570753328 /nfs/dbraw/zinc/75/33/28/570753328.db2.gz DHLUXVBUPADWQA-IBGZPJMESA-N 1 1 377.484 5.239 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067723565 570787809 /nfs/dbraw/zinc/78/78/09/570787809.db2.gz HMXYIFSAVSOFMX-UHFFFAOYSA-N 1 1 381.479 5.008 50 10 GKCAMO CSc1ccc2cc(C[N@H+](C)Cc3ccc(N(C)C)cc3)c(Cl)nc2c1 ZINC000012553964 570857148 /nfs/dbraw/zinc/85/71/48/570857148.db2.gz MHJKTKKHIVDPSP-UHFFFAOYSA-N 1 1 385.964 5.308 50 10 GKCAMO CSc1ccc2cc(C[N@@H+](C)Cc3ccc(N(C)C)cc3)c(Cl)nc2c1 ZINC000012553964 570857150 /nfs/dbraw/zinc/85/71/50/570857150.db2.gz MHJKTKKHIVDPSP-UHFFFAOYSA-N 1 1 385.964 5.308 50 10 GKCAMO Cc1cc[nH+]c(N[C@@H](c2cccc(Cl)c2)c2ccc3ccc(C)nc3c2O)c1 ZINC000015016657 570871827 /nfs/dbraw/zinc/87/18/27/570871827.db2.gz KJAOWXWSRYJKIM-NRFANRHFSA-N 1 1 389.886 5.807 50 10 GKCAMO CCOc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)cc1C ZINC000002073835 209345316 /nfs/dbraw/zinc/34/53/16/209345316.db2.gz WNNRRYFKFYPPNA-QHCPKHFHSA-N 1 1 399.494 5.552 50 10 GKCAMO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c21 ZINC000000634121 212142256 /nfs/dbraw/zinc/14/22/56/212142256.db2.gz PITXMSAZLCZDMS-MRXNPFEDSA-N 1 1 393.483 5.214 50 10 GKCAMO CCOc1ccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000005102202 204111345 /nfs/dbraw/zinc/11/13/45/204111345.db2.gz KELBRRFGLICPTL-JOCHJYFZSA-N 1 1 385.467 5.244 50 10 GKCAMO C[N@@H+](Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cccc2ccccc21 ZINC000004985731 204099653 /nfs/dbraw/zinc/09/96/53/204099653.db2.gz WLAYEVQRQBPQKO-UHFFFAOYSA-N 1 1 389.583 6.772 50 10 GKCAMO COc1ccc2ccc(O)c(C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)c2c1 ZINC000007092224 204233095 /nfs/dbraw/zinc/23/30/95/204233095.db2.gz VUFOFDNKNDZIRT-HXUWFJFHSA-N 1 1 390.508 5.501 50 10 GKCAMO Oc1ccc(-c2ncccn2)cc1C[NH2+]CCC(c1ccccc1)c1ccccc1 ZINC000011870262 204359236 /nfs/dbraw/zinc/35/92/36/204359236.db2.gz DQHPWXQQKOGZEZ-UHFFFAOYSA-N 1 1 395.506 5.161 50 10 GKCAMO CC[N@@H+](CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000003999254 206293902 /nfs/dbraw/zinc/29/39/02/206293902.db2.gz KLOPJCYKQLMTCP-AREMUKBSSA-N 1 1 394.603 5.492 50 10 biogenic GKCAMO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]CCc1cccc(Cl)c1 ZINC000014887389 207031766 /nfs/dbraw/zinc/03/17/66/207031766.db2.gz CUTCPVMBUJRIAH-UHFFFAOYSA-N 1 1 394.927 5.655 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc(N(C)C)cc2)c2ccc3ccc(C)nc3c2O)c1 ZINC000015016648 221327004 /nfs/dbraw/zinc/32/70/04/221327004.db2.gz QYAJBOGTVUKEEW-HSZRJFAPSA-N 1 1 398.510 5.220 50 10 GKCAMO Cc1ccc([C@H](c2ccccc2O)[N@@H+](C)Cc2cnn(-c3ccccc3)c2)cc1 ZINC000095948658 222362436 /nfs/dbraw/zinc/36/24/36/222362436.db2.gz SNVZPIXAGDNWRX-RUZDIDTESA-N 1 1 383.495 5.108 50 10 GKCAMO CC(C)c1ccc2c(c1)[C@@H]([NH+]1CCN(C(C)C)CC1)Cc1ccc(F)cc1S2 ZINC000019802335 570220663 /nfs/dbraw/zinc/22/06/63/570220663.db2.gz SIUADEOMEOQVCA-QFIPXVFZSA-N 1 1 398.591 5.724 50 10 GKCAMO Cc1cc[nH+]c(N[C@H](c2ccc3ccccc3c2)c2ccc3cccnc3c2O)c1 ZINC000002874079 570314086 /nfs/dbraw/zinc/31/40/86/570314086.db2.gz ACOPCCNQZUNLPD-XMMPIXPASA-N 1 1 391.474 5.999 50 10 GKCAMO COc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C ZINC000004631186 570389044 /nfs/dbraw/zinc/38/90/44/570389044.db2.gz DKQBPEMVMILWCL-HSZRJFAPSA-N 1 1 399.494 5.471 50 10 GKCAMO Cc1ccsc1[C@@H](Nc1cccc(C)[nH+]1)c1ccc2ccc(C)nc2c1O ZINC000005740674 570454641 /nfs/dbraw/zinc/45/46/41/570454641.db2.gz DDEXKWRWFNUKNE-FQEVSTJZSA-N 1 1 375.497 5.524 50 10 GKCAMO CC[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCCC1 ZINC000005182646 570496688 /nfs/dbraw/zinc/49/66/88/570496688.db2.gz FADPSCDBRRILSK-SFHVURJKSA-N 1 1 398.547 5.274 50 10 GKCAMO Cn1[nH+]c(-c2ccccc2)c2ccc(C(=O)C(F)(F)F)c-2c1-c1ccccc1 ZINC000022014410 570537857 /nfs/dbraw/zinc/53/78/57/570537857.db2.gz VXNOKNUBLSKCLA-UHFFFAOYSA-N 1 1 380.369 5.604 50 10 GKCAMO C[C@H]([NH2+]Cc1ccc(OCC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1O ZINC000225406020 570570076 /nfs/dbraw/zinc/57/00/76/570570076.db2.gz CWKSDTFOGWGMAB-NSHDSACASA-N 1 1 393.327 5.203 50 10 GKCAMO COc1ccc2ccc(O)c(C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)c2c1 ZINC000007092228 570788088 /nfs/dbraw/zinc/78/80/88/570788088.db2.gz VUFOFDNKNDZIRT-FQEVSTJZSA-N 1 1 390.508 5.501 50 10 GKCAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000037523142 571024404 /nfs/dbraw/zinc/02/44/04/571024404.db2.gz KEFOMMJEVYBVDI-OAQYLSRUSA-N 1 1 386.417 5.208 50 10 GKCAMO