smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C)CC2)ccc1O ZINC000004812357 204077634 /nfs/dbraw/zinc/07/76/34/204077634.db2.gz KMZDBUVQRWIWFK-GOSISDBHSA-N 0 3 379.460 3.366 50 10 GGCAHN COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098127 204110862 /nfs/dbraw/zinc/11/08/62/204110862.db2.gz XLZMVMRYSNWJQJ-FQEVSTJZSA-N 0 3 397.519 3.093 50 10 GGCAHN CCN(CC)c1ccc(CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000008723277 204286615 /nfs/dbraw/zinc/28/66/15/204286615.db2.gz IOMUSKBAVCOYNX-UHFFFAOYSA-N 0 3 382.537 3.390 50 10 GGCAHN COc1ccc(N2CCN(C[C@H](O)c3c[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000095483316 136179715 /nfs/dbraw/zinc/17/97/15/136179715.db2.gz CBRDUXXEIWYHQP-MWTRTKDXSA-N 0 3 395.503 3.429 50 10 GGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203980 570247515 /nfs/dbraw/zinc/24/75/15/570247515.db2.gz ALHRJIVUTDDCJZ-OAQYLSRUSA-N 0 3 381.520 3.187 50 10 GGCAHN COc1cccc(CN2CCN(Cc3cc(Cl)ccc3O)C[C@H]2CCO)c1 ZINC000104554303 570260246 /nfs/dbraw/zinc/26/02/46/570260246.db2.gz WRQYFORPWJPUSH-LJQANCHMSA-N 0 3 390.911 3.123 50 10 GGCAHN Cn1cc(CNC(=O)c2ccc([C@@H]3CCCN3Cc3ccccc3O)s2)cn1 ZINC000020906086 570283725 /nfs/dbraw/zinc/28/37/25/570283725.db2.gz MIWZOCYLDDGJHC-KRWDZBQOSA-N 0 3 396.516 3.454 50 10 GGCAHN COc1ccc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998608 570287019 /nfs/dbraw/zinc/28/70/19/570287019.db2.gz DQPFVUPWHUSKNI-JOCHJYFZSA-N 0 3 395.547 3.490 50 10 GGCAHN COc1cccc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1O ZINC000023375201 570358452 /nfs/dbraw/zinc/35/84/52/570358452.db2.gz SDHOCEMTQPDYFU-IBGZPJMESA-N 0 3 399.510 3.327 50 10 GGCAHN COc1cccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1[O-] ZINC000023375201 570358455 /nfs/dbraw/zinc/35/84/55/570358455.db2.gz SDHOCEMTQPDYFU-IBGZPJMESA-N 0 3 399.510 3.327 50 10 GGCAHN COc1cccc(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1[O-] ZINC000023375201 570358458 /nfs/dbraw/zinc/35/84/58/570358458.db2.gz SDHOCEMTQPDYFU-IBGZPJMESA-N 0 3 399.510 3.327 50 10 GGCAHN CN(C)c1ccc([C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)N(C)C)cc1 ZINC000005097697 570417183 /nfs/dbraw/zinc/41/71/83/570417183.db2.gz GHXHKRAFYHYOIT-SFHVURJKSA-N 0 3 390.871 3.347 50 10 GGCAHN COc1ccc2c3c(n(CCCN(C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000524731961 570766844 /nfs/dbraw/zinc/76/68/44/570766844.db2.gz QTLYBVCCVCBBOI-UHFFFAOYSA-N 0 3 392.455 3.182 50 10 biogenic GGCAHN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000013670236 570770395 /nfs/dbraw/zinc/77/03/95/570770395.db2.gz ZGVFTTIAAWXEDD-UHFFFAOYSA-N 0 3 393.531 3.439 50 10 GGCAHN CN(C)CCNC(=O)CCC1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000015071821 570877283 /nfs/dbraw/zinc/87/72/83/570877283.db2.gz LWAGJDSZYGRNAP-UHFFFAOYSA-N 0 3 383.536 3.215 50 10 GGCAHN COc1ccc(CN[C@@H]2COc3c(cccc3OC)C2)cc1Cn1cccn1 ZINC000015074284 570878390 /nfs/dbraw/zinc/87/83/90/570878390.db2.gz DHMYPCPDDNFFEZ-IBGZPJMESA-N 0 3 379.460 3.042 50 10 GGCAHN COc1ccc(N2CCN(C[C@@H](O)c3c[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000033352760 570994488 /nfs/dbraw/zinc/99/44/88/570994488.db2.gz CBRDUXXEIWYHQP-WAIKUNEKSA-N 0 3 395.503 3.429 50 10 GGCAHN COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963201 1398850770 /nfs/dbraw/zinc/85/07/70/1398850770.db2.gz UZAZRNIBXYQQRG-HSZRJFAPSA-N 0 3 393.531 3.183 50 10 GGCAHN CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3F)N3CCCC3)ccc21 ZINC000008963395 1398850786 /nfs/dbraw/zinc/85/07/86/1398850786.db2.gz DDGIYVRGFJBZFR-OAQYLSRUSA-N 0 3 397.494 3.150 50 10 GGCAHN CN1CCc2cc([C@H](CNC(=O)COc3ccccc3F)N3CCCC3)ccc21 ZINC000008963396 1398850849 /nfs/dbraw/zinc/85/08/49/1398850849.db2.gz DDGIYVRGFJBZFR-NRFANRHFSA-N 0 3 397.494 3.150 50 10 GGCAHN O=C(NC1CC1)C1CC[NH+](C2CCN(Cc3cc(Cl)ccc3[O-])CC2)CC1 ZINC000012717271 1399055319 /nfs/dbraw/zinc/05/53/19/1399055319.db2.gz JNNDOJVKZVDFFW-UHFFFAOYSA-N 0 3 391.943 3.001 50 10 GGCAHN CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(O)ccc3O)=NN12 ZINC000010214223 206374266 /nfs/dbraw/zinc/37/42/66/206374266.db2.gz MFJCOXNASBANBM-IBGZPJMESA-N 0 3 379.460 3.453 50 10 GGCAHN COc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)CC1 ZINC000020350947 207189005 /nfs/dbraw/zinc/18/90/05/207189005.db2.gz MBRBBFFMDCWBPC-FQEVSTJZSA-N 0 3 381.520 3.187 50 10 GGCAHN COc1ccccc1N1CCN([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)CC1 ZINC000020350947 207189008 /nfs/dbraw/zinc/18/90/08/207189008.db2.gz MBRBBFFMDCWBPC-FQEVSTJZSA-N 0 3 381.520 3.187 50 10 GGCAHN CN(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)N(C)C)cc1 ZINC000032593718 207397582 /nfs/dbraw/zinc/39/75/82/207397582.db2.gz LHMRROJDTYKDSU-FQEVSTJZSA-N 0 3 378.476 3.440 50 10 GGCAHN COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4ccccc4[O-])C3)CC2)cc1 ZINC000096405068 136187026 /nfs/dbraw/zinc/18/70/26/136187026.db2.gz MNGKAULVUKIQSF-NRFANRHFSA-N 0 3 381.520 3.187 50 10 GGCAHN COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4ccccc4[O-])C3)CC2)cc1 ZINC000096405068 136187027 /nfs/dbraw/zinc/18/70/27/136187027.db2.gz MNGKAULVUKIQSF-NRFANRHFSA-N 0 3 381.520 3.187 50 10 GGCAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000002362066 564187648 /nfs/dbraw/zinc/18/76/48/564187648.db2.gz GXHICXNEPYYXQE-KAMYIIQDSA-N 0 3 398.937 3.036 50 10 GGCAHN CN(C)[C@@H](CNC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCN2C ZINC000008963114 564251765 /nfs/dbraw/zinc/25/17/65/564251765.db2.gz LPGCEBMQFPTMSH-HNNXBMFYSA-N 0 3 392.297 3.067 50 10 GGCAHN COc1ccc(CN2CCN(Cc3ccccc3O)C[C@H]2CCO)c(C)c1C ZINC000104433428 570258800 /nfs/dbraw/zinc/25/88/00/570258800.db2.gz IYPUZTZDZMAANX-OAQYLSRUSA-N 0 3 384.520 3.086 50 10 GGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)N(C)C)cc1 ZINC000005097696 570417094 /nfs/dbraw/zinc/41/70/94/570417094.db2.gz GHXHKRAFYHYOIT-GOSISDBHSA-N 0 3 390.871 3.347 50 10 GGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2)N2CCCC2)cc1 ZINC000005097917 570417193 /nfs/dbraw/zinc/41/71/93/570417193.db2.gz PVRNLIODTFSKRK-HXUWFJFHSA-N 0 3 382.464 3.228 50 10 GGCAHN COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005097932 570417197 /nfs/dbraw/zinc/41/71/97/570417197.db2.gz HCMRWDQHKBQUOF-IBGZPJMESA-N 0 3 397.519 3.337 50 10 GGCAHN CC(C)[NH2+]CCCNc1ccc(N=Nc2c[nH]c(=O)[n-]c2=O)c2ccccc12 ZINC000071767018 570652272 /nfs/dbraw/zinc/65/22/72/570652272.db2.gz IOMCHMRKNKDYHF-OCEACIFDSA-N 0 3 380.452 3.432 50 10 GGCAHN CCOc1cccc(C[NH+]2CCC(Cc3nnc(SC)n3C)CC2)c1[O-] ZINC000055242201 570688154 /nfs/dbraw/zinc/68/81/54/570688154.db2.gz MYYKSBNRHBQVKV-UHFFFAOYSA-N 0 3 376.526 3.096 50 10 GGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccccc1 ZINC000013582955 570760449 /nfs/dbraw/zinc/76/04/49/570760449.db2.gz CDDLFXDKCXDPNN-NJDAHSKKSA-N 0 3 386.407 3.443 50 10 GGCAHN COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963062 1398850816 /nfs/dbraw/zinc/85/08/16/1398850816.db2.gz CTSVJSFRBGRXSZ-IBGZPJMESA-N 0 3 387.911 3.374 50 10 GGCAHN COc1ccc(CN[C@@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cc1C ZINC000012458156 1399043762 /nfs/dbraw/zinc/04/37/62/1399043762.db2.gz YRILRPRLACSCJW-HXUWFJFHSA-N 0 3 396.535 3.170 50 10 GGCAHN COc1ccc(N2CCN(C(=O)c3ccc(CN4CCCC4)cc3)CC2)cc1 ZINC000013680326 210077991 /nfs/dbraw/zinc/07/79/91/210077991.db2.gz AAEDUNRPKBWHNY-UHFFFAOYSA-N 0 3 379.504 3.253 50 10 GGCAHN Cc1cccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963340 211600449 /nfs/dbraw/zinc/60/04/49/211600449.db2.gz IKZZSERIBIPVFX-HSZRJFAPSA-N 0 3 377.532 3.483 50 10 GGCAHN [O-]c1ccccc1C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095361653 211223488 /nfs/dbraw/zinc/22/34/88/211223488.db2.gz DZFJKQXXMBEART-CDNPAEQRSA-N 0 3 378.472 3.183 50 10 GGCAHN [O-]c1ccccc1C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095361653 211223492 /nfs/dbraw/zinc/22/34/92/211223492.db2.gz DZFJKQXXMBEART-CDNPAEQRSA-N 0 3 378.472 3.183 50 10 GGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203983 210321150 /nfs/dbraw/zinc/32/11/50/210321150.db2.gz ALHRJIVUTDDCJZ-NRFANRHFSA-N 0 3 381.520 3.187 50 10 GGCAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794020 210298254 /nfs/dbraw/zinc/29/82/54/210298254.db2.gz ATDCFPVVNXUWOT-UHFFFAOYSA-N 0 3 393.487 3.124 50 10 GGCAHN CN(C)c1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)N2CCCC2)cc1 ZINC000005097918 220829200 /nfs/dbraw/zinc/82/92/00/220829200.db2.gz PVRNLIODTFSKRK-FQEVSTJZSA-N 0 3 382.464 3.228 50 10 GGCAHN CN(C)[C@H](CNC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCN2C ZINC000008963113 564251864 /nfs/dbraw/zinc/25/18/64/564251864.db2.gz LPGCEBMQFPTMSH-OAHLLOKOSA-N 0 3 392.297 3.067 50 10 GGCAHN COc1ccc(N2CCN(CCCOc3cc(=O)oc4ccccc34)CC2)cc1 ZINC000575413763 570302466 /nfs/dbraw/zinc/30/24/66/570302466.db2.gz VTJCOOGVMJBASO-UHFFFAOYSA-N 0 3 394.471 3.393 50 10 GGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)NCCc3ccccc3)CC2)c1[O-] ZINC000005713986 570323897 /nfs/dbraw/zinc/32/38/97/570323897.db2.gz RAYBPGWBLGXLBW-UHFFFAOYSA-N 0 3 382.504 3.362 50 10 GGCAHN COc1cc([C@@H](c2cc3c(cc2O)OCO3)N2CCCC2)cc(OC)c1OC ZINC000003053319 570327320 /nfs/dbraw/zinc/32/73/20/570327320.db2.gz QCXGNLZKUHBIHD-FQEVSTJZSA-N 0 3 387.432 3.332 50 10 GGCAHN CN1CCc2cc([C@H](CNC(=O)NCc3ccccc3)N3CCCC3)ccc21 ZINC000035597208 570399999 /nfs/dbraw/zinc/39/99/99/570399999.db2.gz FHASIBSSWGJSNZ-QFIPXVFZSA-N 0 3 378.520 3.315 50 10 GGCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1 ZINC000005098034 570417410 /nfs/dbraw/zinc/41/74/10/570417410.db2.gz LSMHWUGTVCUVHH-FQEVSTJZSA-N 0 3 382.464 3.228 50 10 GGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)N(C)C)cc1 ZINC000032593719 570679517 /nfs/dbraw/zinc/67/95/17/570679517.db2.gz LHMRROJDTYKDSU-HXUWFJFHSA-N 0 3 378.476 3.440 50 10 GGCAHN Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963389 1398850661 /nfs/dbraw/zinc/85/06/61/1398850661.db2.gz JMBTXGCCNHFNFV-QFIPXVFZSA-N 0 3 393.531 3.319 50 10 GGCAHN COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963061 1398850751 /nfs/dbraw/zinc/85/07/51/1398850751.db2.gz CTSVJSFRBGRXSZ-LJQANCHMSA-N 0 3 387.911 3.374 50 10 GGCAHN COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963202 1398850843 /nfs/dbraw/zinc/85/08/43/1398850843.db2.gz UZAZRNIBXYQQRG-QHCPKHFHSA-N 0 3 393.531 3.183 50 10 GGCAHN COc1cccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1OC ZINC000022418333 1399462297 /nfs/dbraw/zinc/46/22/97/1399462297.db2.gz MXUZVGHPNKXBEE-GOSISDBHSA-N 0 3 386.496 3.194 50 10 GGCAHN COc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1OC ZINC000022418335 1399462371 /nfs/dbraw/zinc/46/23/71/1399462371.db2.gz MXUZVGHPNKXBEE-SFHVURJKSA-N 0 3 386.496 3.194 50 10 GGCAHN C[NH+](C)CCCN[C@@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090856 1410440894 /nfs/dbraw/zinc/44/08/94/1410440894.db2.gz KJRNIEOGPMQUII-LYEHZDMLSA-N 0 3 397.479 3.425 50 10 GGCAHN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1 ZINC000001833880 212256926 /nfs/dbraw/zinc/25/69/26/212256926.db2.gz SUAYAPAAGSBJKU-SSZFMOIBSA-N 0 3 392.546 3.081 50 10 GGCAHN Cc1cccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963339 221065749 /nfs/dbraw/zinc/06/57/49/221065749.db2.gz IKZZSERIBIPVFX-QHCPKHFHSA-N 0 3 377.532 3.483 50 10 GGCAHN CC(C)NC(=O)C1CC[NH+](C2CCN(Cc3cc(Cl)ccc3[O-])CC2)CC1 ZINC000012196893 221166330 /nfs/dbraw/zinc/16/63/30/221166330.db2.gz OZXOAGPMSDZRIO-UHFFFAOYSA-N 0 3 393.959 3.247 50 10 GGCAHN COc1ccc(N(C)CCNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000072437237 222261354 /nfs/dbraw/zinc/26/13/54/222261354.db2.gz KXMVJCNGVSCXLF-UHFFFAOYSA-N 0 3 381.520 3.160 50 10 GGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204328 570247444 /nfs/dbraw/zinc/24/74/44/570247444.db2.gz CZXOMBBXTOBKEK-JOCHJYFZSA-N 0 3 395.547 3.490 50 10 GGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204332 570247676 /nfs/dbraw/zinc/24/76/76/570247676.db2.gz CZXOMBBXTOBKEK-QFIPXVFZSA-N 0 3 395.547 3.490 50 10 GGCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598408 570269280 /nfs/dbraw/zinc/26/92/80/570269280.db2.gz ALDCDBQJRJUPMH-FQEVSTJZSA-N 0 3 395.547 3.496 50 10 GGCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598408 570269283 /nfs/dbraw/zinc/26/92/83/570269283.db2.gz ALDCDBQJRJUPMH-FQEVSTJZSA-N 0 3 395.547 3.496 50 10 GGCAHN COc1ccc2c(c1)[C@H](N1CCN(CCCO)CC1)Cc1ccccc1S2 ZINC000022041525 570303270 /nfs/dbraw/zinc/30/32/70/570303270.db2.gz QLLPMKXGTXHYPG-HXUWFJFHSA-N 0 3 384.545 3.444 50 10 GGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1 ZINC000005098033 570417154 /nfs/dbraw/zinc/41/71/54/570417154.db2.gz LSMHWUGTVCUVHH-HXUWFJFHSA-N 0 3 382.464 3.228 50 10 GGCAHN COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098126 570417460 /nfs/dbraw/zinc/41/74/60/570417460.db2.gz XLZMVMRYSNWJQJ-HXUWFJFHSA-N 0 3 397.519 3.093 50 10 GGCAHN Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c(C)c1 ZINC000004330476 570574776 /nfs/dbraw/zinc/57/47/76/570574776.db2.gz RTMQNHXDYASUDY-HXUWFJFHSA-N 0 3 396.535 3.035 50 10 GGCAHN CCOc1cccc(CN2CCN(Cc3ccccc3C)[C@H](CCO)C2)c1O ZINC000039537364 570593412 /nfs/dbraw/zinc/59/34/12/570593412.db2.gz YEUOMUONFJJRNS-OAQYLSRUSA-N 0 3 384.520 3.168 50 10 GGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000103077016 570875180 /nfs/dbraw/zinc/87/51/80/570875180.db2.gz CDDLFXDKCXDPNN-PWRODBHTSA-N 0 3 386.407 3.443 50 10 GGCAHN COc1ccc(CN2CCN(Cc3ccccc3O)C[C@@H]2CCO)c(C)c1C ZINC000019228568 570964632 /nfs/dbraw/zinc/96/46/32/570964632.db2.gz IYPUZTZDZMAANX-NRFANRHFSA-N 0 3 384.520 3.086 50 10 GGCAHN O=C(CNCCc1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009047206 1398852381 /nfs/dbraw/zinc/85/23/81/1398852381.db2.gz GXDOOADDGWRDQK-UHFFFAOYSA-N 0 3 384.435 3.233 50 10 GGCAHN CCOc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1O ZINC000020453868 1399346647 /nfs/dbraw/zinc/34/66/47/1399346647.db2.gz QAPXBJAGYQKTRR-UHFFFAOYSA-N 0 3 392.503 3.226 50 10 GGCAHN COc1cc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc(OC)c1 ZINC000022418323 1399462243 /nfs/dbraw/zinc/46/22/43/1399462243.db2.gz JWJWGBAKXITGLQ-FQEVSTJZSA-N 0 3 386.496 3.194 50 10 GGCAHN COc1ccc(CN[C@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cc1C ZINC000012458157 204413323 /nfs/dbraw/zinc/41/33/23/204413323.db2.gz YRILRPRLACSCJW-FQEVSTJZSA-N 0 3 396.535 3.170 50 10 GGCAHN COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000015077802 204561214 /nfs/dbraw/zinc/56/12/14/204561214.db2.gz LOFKZRSPWGHSLO-UHFFFAOYSA-N 0 3 396.487 3.336 50 10 GGCAHN CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(O)ccc3O)=NN12 ZINC000010214225 221097908 /nfs/dbraw/zinc/09/79/08/221097908.db2.gz MFJCOXNASBANBM-LJQANCHMSA-N 0 3 379.460 3.453 50 10 GGCAHN Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008199 136200802 /nfs/dbraw/zinc/20/08/02/136200802.db2.gz KFFLFDMYDHILIU-OAQYLSRUSA-N 0 3 381.520 3.175 50 10 GGCAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794013 570219586 /nfs/dbraw/zinc/21/95/86/570219586.db2.gz SQXDVZLQBMZTMB-UHFFFAOYSA-N 0 3 379.460 3.447 50 10 GGCAHN COc1ccc(N2CCN(C[C@@H](O)c3c[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000020029221 570235925 /nfs/dbraw/zinc/23/59/25/570235925.db2.gz CBRDUXXEIWYHQP-QMHKHESXSA-N 0 3 395.503 3.429 50 10 GGCAHN COc1cc([C@H](c2cc3c(cc2O)OCO3)N2CCCC2)cc(OC)c1OC ZINC000001587301 570265321 /nfs/dbraw/zinc/26/53/21/570265321.db2.gz QCXGNLZKUHBIHD-HXUWFJFHSA-N 0 3 387.432 3.332 50 10 GGCAHN COc1ccc2c(c1)[C@@H](N1CCN(CCCO)CC1)Cc1ccccc1S2 ZINC000022041521 570303206 /nfs/dbraw/zinc/30/32/06/570303206.db2.gz QLLPMKXGTXHYPG-FQEVSTJZSA-N 0 3 384.545 3.444 50 10 GGCAHN CCOc1cccc(CN2CCN(Cc3ccccc3C)[C@@H](CCO)C2)c1O ZINC000023372936 570357893 /nfs/dbraw/zinc/35/78/93/570357893.db2.gz YEUOMUONFJJRNS-NRFANRHFSA-N 0 3 384.520 3.168 50 10 GGCAHN COc1cccc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1O ZINC000023375200 570358302 /nfs/dbraw/zinc/35/83/02/570358302.db2.gz SDHOCEMTQPDYFU-LJQANCHMSA-N 0 3 399.510 3.327 50 10 GGCAHN COc1cccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1[O-] ZINC000023375200 570358304 /nfs/dbraw/zinc/35/83/04/570358304.db2.gz SDHOCEMTQPDYFU-LJQANCHMSA-N 0 3 399.510 3.327 50 10 GGCAHN COc1cccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1[O-] ZINC000023375200 570358307 /nfs/dbraw/zinc/35/83/07/570358307.db2.gz SDHOCEMTQPDYFU-LJQANCHMSA-N 0 3 399.510 3.327 50 10 GGCAHN OCCN(CCO)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071766933 570651946 /nfs/dbraw/zinc/65/19/46/570651946.db2.gz SLDTZGRWJMJTDT-UHFFFAOYSA-N 0 3 387.867 3.124 50 10 GGCAHN CC[NH+](CC)CCNc1ccc(N=Nc2c[nH]c(=O)[n-]c2=O)c2ccccc12 ZINC000071767004 570652310 /nfs/dbraw/zinc/65/23/10/570652310.db2.gz CUJCNGLNKQKCPR-OCOZRVBESA-N 0 3 380.452 3.386 50 10 GGCAHN Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963394 1398850607 /nfs/dbraw/zinc/85/06/07/1398850607.db2.gz PBPANHYPCKKJEI-HSZRJFAPSA-N 0 3 393.531 3.319 50 10 GGCAHN CN1CCc2cc([C@H](CNC(=O)Cc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000008963284 1398850668 /nfs/dbraw/zinc/85/06/68/1398850668.db2.gz DNTAZZXOZYRWIX-QFIPXVFZSA-N 0 3 381.495 3.314 50 10 GGCAHN COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963328 1398850682 /nfs/dbraw/zinc/85/06/82/1398850682.db2.gz BLWPQTKKHZCOBD-QFIPXVFZSA-N 0 3 379.504 3.254 50 10 GGCAHN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963199 1398850700 /nfs/dbraw/zinc/85/07/00/1398850700.db2.gz DCFXRLTZZGGKIG-JOCHJYFZSA-N 0 3 379.504 3.254 50 10 GGCAHN CN(C)c1ccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)cc1 ZINC000014980012 207037680 /nfs/dbraw/zinc/03/76/80/207037680.db2.gz OZXIMALKMGUJSY-UHFFFAOYSA-N 0 3 375.520 3.188 50 10 GGCAHN COc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)CC1 ZINC000020350945 207187941 /nfs/dbraw/zinc/18/79/41/207187941.db2.gz MBRBBFFMDCWBPC-HXUWFJFHSA-N 0 3 381.520 3.187 50 10 GGCAHN COc1ccccc1N1CCN([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)CC1 ZINC000020350945 207187943 /nfs/dbraw/zinc/18/79/43/207187943.db2.gz MBRBBFFMDCWBPC-HXUWFJFHSA-N 0 3 381.520 3.187 50 10 GGCAHN Cn1cc(CNC(=O)c2ccc([C@H]3CCCN3Cc3ccccc3O)s2)cn1 ZINC000020906088 207219014 /nfs/dbraw/zinc/21/90/14/207219014.db2.gz MIWZOCYLDDGJHC-QGZVFWFLSA-N 0 3 396.516 3.454 50 10 GGCAHN COc1cc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc(OC)c1 ZINC000022418321 208842054 /nfs/dbraw/zinc/84/20/54/208842054.db2.gz JWJWGBAKXITGLQ-HXUWFJFHSA-N 0 3 386.496 3.194 50 10 GGCAHN Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008195 136200792 /nfs/dbraw/zinc/20/07/92/136200792.db2.gz KFFLFDMYDHILIU-NRFANRHFSA-N 0 3 381.520 3.175 50 10 GGCAHN CN1CCc2cc([C@H](CNC(=O)NCc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000035597220 570399943 /nfs/dbraw/zinc/39/99/43/570399943.db2.gz TZYLNPGEXPODIG-QFIPXVFZSA-N 0 3 396.510 3.454 50 10 GGCAHN O=C(NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3[O-])CC2)O1)c1ccccc1 ZINC000011995813 570597485 /nfs/dbraw/zinc/59/74/85/570597485.db2.gz BZFQGHUKSAAPSE-FQEVSTJZSA-N 0 3 380.488 3.336 50 10 GGCAHN COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963321 1398850569 /nfs/dbraw/zinc/85/05/69/1398850569.db2.gz BJDOKFXMOYMSSM-OAQYLSRUSA-N 0 3 379.504 3.254 50 10 GGCAHN Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963393 1398850575 /nfs/dbraw/zinc/85/05/75/1398850575.db2.gz PBPANHYPCKKJEI-QHCPKHFHSA-N 0 3 393.531 3.319 50 10 GGCAHN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963200 1398850599 /nfs/dbraw/zinc/85/05/99/1398850599.db2.gz DCFXRLTZZGGKIG-QFIPXVFZSA-N 0 3 379.504 3.254 50 10 GGCAHN COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963322 1398850675 /nfs/dbraw/zinc/85/06/75/1398850675.db2.gz BJDOKFXMOYMSSM-NRFANRHFSA-N 0 3 379.504 3.254 50 10 GGCAHN CN1CCc2cc([C@H](CNC(=O)COc3ccccc3)N3CCCC3)ccc21 ZINC000008963222 1398850713 /nfs/dbraw/zinc/85/07/13/1398850713.db2.gz GTHFNFACUMLYIF-QFIPXVFZSA-N 0 3 379.504 3.011 50 10 GGCAHN COc1ccc(CN[C@H]2COc3c(cccc3OC)C2)cc1Cn1cccn1 ZINC000015074285 210150756 /nfs/dbraw/zinc/15/07/56/210150756.db2.gz DHMYPCPDDNFFEZ-LJQANCHMSA-N 0 3 379.460 3.042 50 10 GGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1ccccc1 ZINC000013582958 210070643 /nfs/dbraw/zinc/07/06/43/210070643.db2.gz CDDLFXDKCXDPNN-QHAWAJNXSA-N 0 3 386.407 3.443 50 10 GGCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCN(c2ccccc2F)CC1 ZINC000002828230 209390689 /nfs/dbraw/zinc/39/06/89/209390689.db2.gz ANPWRYMUHBKATI-UHFFFAOYSA-N 0 3 397.494 3.092 50 10 GGCAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794019 210297175 /nfs/dbraw/zinc/29/71/75/210297175.db2.gz FTCDLLRIFNIDNF-UHFFFAOYSA-N 0 3 385.508 3.257 50 10 GGCAHN COc1ccc(N2CCN(C[C@H](O)c3c[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000095483317 136179613 /nfs/dbraw/zinc/17/96/13/136179613.db2.gz CBRDUXXEIWYHQP-HJPURHCSSA-N 0 3 395.503 3.429 50 10 GGCAHN COc1ccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c([O-])c1 ZINC000023375132 570358202 /nfs/dbraw/zinc/35/82/02/570358202.db2.gz ONLPRQGTTSYLMH-NRFANRHFSA-N 0 3 399.510 3.327 50 10 GGCAHN COc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c([O-])c1 ZINC000023375132 570358203 /nfs/dbraw/zinc/35/82/03/570358203.db2.gz ONLPRQGTTSYLMH-NRFANRHFSA-N 0 3 399.510 3.327 50 10 GGCAHN COc1ccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c([O-])c1 ZINC000023375131 570358528 /nfs/dbraw/zinc/35/85/28/570358528.db2.gz ONLPRQGTTSYLMH-OAQYLSRUSA-N 0 3 399.510 3.327 50 10 GGCAHN COc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c([O-])c1 ZINC000023375131 570358530 /nfs/dbraw/zinc/35/85/30/570358530.db2.gz ONLPRQGTTSYLMH-OAQYLSRUSA-N 0 3 399.510 3.327 50 10 GGCAHN CN1CCc2cc([C@@H](CNC(=O)NCc3ccccc3)N3CCCC3)ccc21 ZINC000035597207 570400042 /nfs/dbraw/zinc/40/00/42/570400042.db2.gz FHASIBSSWGJSNZ-JOCHJYFZSA-N 0 3 378.520 3.315 50 10 GGCAHN COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C)CC2)ccc1O ZINC000004812354 570407752 /nfs/dbraw/zinc/40/77/52/570407752.db2.gz KMZDBUVQRWIWFK-SFHVURJKSA-N 0 3 379.460 3.366 50 10 GGCAHN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005097931 570417186 /nfs/dbraw/zinc/41/71/86/570417186.db2.gz HCMRWDQHKBQUOF-LJQANCHMSA-N 0 3 397.519 3.337 50 10 GGCAHN Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c(C)c1 ZINC000004330475 570574521 /nfs/dbraw/zinc/57/45/21/570574521.db2.gz RTMQNHXDYASUDY-FQEVSTJZSA-N 0 3 396.535 3.035 50 10 GGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000103081400 570875642 /nfs/dbraw/zinc/87/56/42/570875642.db2.gz CDDLFXDKCXDPNN-PCCBWWKXSA-N 0 3 386.407 3.443 50 10 GGCAHN CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3)N3CCCC3)ccc21 ZINC000008963221 1398850630 /nfs/dbraw/zinc/85/06/30/1398850630.db2.gz GTHFNFACUMLYIF-JOCHJYFZSA-N 0 3 379.504 3.011 50 10 GGCAHN Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963390 1398850691 /nfs/dbraw/zinc/85/06/91/1398850691.db2.gz JMBTXGCCNHFNFV-JOCHJYFZSA-N 0 3 393.531 3.319 50 10 GGCAHN CN1CCc2cc([C@@H](CNC(=O)Cc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000008963283 1398850724 /nfs/dbraw/zinc/85/07/24/1398850724.db2.gz DNTAZZXOZYRWIX-JOCHJYFZSA-N 0 3 381.495 3.314 50 10 GGCAHN CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3)N3CCCCC3)ccc21 ZINC000013007677 1399071895 /nfs/dbraw/zinc/07/18/95/1399071895.db2.gz OPEUIHJIKIRMCX-HSZRJFAPSA-N 0 3 393.531 3.401 50 10 GGCAHN COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963327 221065218 /nfs/dbraw/zinc/06/52/18/221065218.db2.gz BLWPQTKKHZCOBD-JOCHJYFZSA-N 0 3 379.504 3.254 50 10 GGCAHN O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccccc3[O-])CC2)O1)c1ccccc1 ZINC000011995814 221141622 /nfs/dbraw/zinc/14/16/22/221141622.db2.gz BZFQGHUKSAAPSE-HXUWFJFHSA-N 0 3 380.488 3.336 50 10 GGCAHN CCOc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1O ZINC000012454858 221198334 /nfs/dbraw/zinc/19/83/34/221198334.db2.gz FJTJOAIDZHVBFX-UHFFFAOYSA-N 0 3 384.480 3.173 50 10 GGCAHN CCOc1cccc(C[NH+]2CCC(n3nccc3NC(=O)C3CC3)CC2)c1[O-] ZINC000012454858 221198336 /nfs/dbraw/zinc/19/83/36/221198336.db2.gz FJTJOAIDZHVBFX-UHFFFAOYSA-N 0 3 384.480 3.173 50 10 GGCAHN CN1CCc2cc([C@H](CNC(=O)COc3ccccc3)N3CCCCC3)ccc21 ZINC000013007680 221256373 /nfs/dbraw/zinc/25/63/73/221256373.db2.gz OPEUIHJIKIRMCX-QHCPKHFHSA-N 0 3 393.531 3.401 50 10 GGCAHN COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4ccccc4[O-])C3)CC2)cc1 ZINC000096405067 136187042 /nfs/dbraw/zinc/18/70/42/136187042.db2.gz MNGKAULVUKIQSF-OAQYLSRUSA-N 0 3 381.520 3.187 50 10 GGCAHN COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4ccccc4[O-])C3)CC2)cc1 ZINC000096405067 136187043 /nfs/dbraw/zinc/18/70/43/136187043.db2.gz MNGKAULVUKIQSF-OAQYLSRUSA-N 0 3 381.520 3.187 50 10 GGCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598407 570269184 /nfs/dbraw/zinc/26/91/84/570269184.db2.gz ALDCDBQJRJUPMH-HXUWFJFHSA-N 0 3 395.547 3.496 50 10 GGCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598407 570269187 /nfs/dbraw/zinc/26/91/87/570269187.db2.gz ALDCDBQJRJUPMH-HXUWFJFHSA-N 0 3 395.547 3.496 50 10 GGCAHN COc1ccc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998610 570286748 /nfs/dbraw/zinc/28/67/48/570286748.db2.gz DQPFVUPWHUSKNI-QFIPXVFZSA-N 0 3 395.547 3.490 50 10 GGCAHN COc1cccc(CN2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c1 ZINC000023375347 570359033 /nfs/dbraw/zinc/35/90/33/570359033.db2.gz WRQYFORPWJPUSH-IBGZPJMESA-N 0 3 390.911 3.123 50 10 GGCAHN CN1CCc2cc([C@@H](CNC(=O)NCc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000035597219 570400070 /nfs/dbraw/zinc/40/00/70/570400070.db2.gz TZYLNPGEXPODIG-JOCHJYFZSA-N 0 3 396.510 3.454 50 10 GGCAHN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000044910851 570642423 /nfs/dbraw/zinc/64/24/23/570642423.db2.gz ACKTUYCCWZDGAR-UHFFFAOYSA-N 0 3 393.531 3.052 50 10 GGCAHN CCc1nc(C)c(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)[nH]1 ZINC000020908020 1399356716 /nfs/dbraw/zinc/35/67/16/1399356716.db2.gz UPTPQPIZLDEGIA-HXUWFJFHSA-N 0 3 397.567 3.076 50 10 GGCAHN CCc1nc(C)c(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)[nH]1 ZINC000020908024 1399356806 /nfs/dbraw/zinc/35/68/06/1399356806.db2.gz UPTPQPIZLDEGIA-FQEVSTJZSA-N 0 3 397.567 3.076 50 10 GGCAHN C[NH+](C)CCCN[C@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090858 1410440936 /nfs/dbraw/zinc/44/09/36/1410440936.db2.gz KJRNIEOGPMQUII-KRXRYSOXSA-N 0 3 397.479 3.425 50 10 GGCAHN