smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)[C@@H](N)c1nnc(C)[nH]1 48630527 537855665 /nfs/dbraw/zinc/85/56/65/537855665.db2.gz VGMXCYGOFAIOLY-CAHLUQPWSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@H](C)[C@@H]([NH3+])c1nnc(C)[n-]1 48630527 537855671 /nfs/dbraw/zinc/85/56/71/537855671.db2.gz VGMXCYGOFAIOLY-CAHLUQPWSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@@H](C)[C@H](N)c1nnc(C)[nH]1 48630524 537855688 /nfs/dbraw/zinc/85/56/88/537855688.db2.gz VGMXCYGOFAIOLY-VDTYLAMSSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@@H](C)[C@H]([NH3+])c1nnc(C)[n-]1 48630524 537855699 /nfs/dbraw/zinc/85/56/99/537855699.db2.gz VGMXCYGOFAIOLY-VDTYLAMSSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@H](C)[C@H](N)c1nnc(C)[nH]1 48630525 537855903 /nfs/dbraw/zinc/85/59/03/537855903.db2.gz VGMXCYGOFAIOLY-FSPLSTOPSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@H](C)[C@H]([NH3+])c1nnc(C)[n-]1 48630525 537855910 /nfs/dbraw/zinc/85/59/10/537855910.db2.gz VGMXCYGOFAIOLY-FSPLSTOPSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@@H](C)[C@@H](N)c1nnc(C)[nH]1 48630526 537856341 /nfs/dbraw/zinc/85/63/41/537856341.db2.gz VGMXCYGOFAIOLY-IYSWYEEDSA-N 0 3 168.244 1.159 40 0 ADABHN CC[C@@H](C)[C@@H]([NH3+])c1nnc(C)[n-]1 48630526 537856357 /nfs/dbraw/zinc/85/63/57/537856357.db2.gz VGMXCYGOFAIOLY-IYSWYEEDSA-N 0 3 168.244 1.159 40 0 ADABHN CCc1nc([C@H](N)C(C)(C)C)n[nH]1 48630813 537859069 /nfs/dbraw/zinc/85/90/69/537859069.db2.gz BCAANVOMDASSAS-ZETCQYMHSA-N 0 3 182.271 1.413 40 0 ADABHN Cc1nc([C@H](N)C(C)(C)C)n[nH]1 48630574 537860125 /nfs/dbraw/zinc/86/01/25/537860125.db2.gz NPBMWFYGVYRKTL-LURJTMIESA-N 0 3 168.244 1.159 40 0 ADABHN C[C@H](O)[C@@H](N)c1ccccc1Cl 41203321 571980703 /nfs/dbraw/zinc/98/07/03/571980703.db2.gz ZASARIKEPRMRES-IMTBSYHQSA-N 0 3 185.654 1.721 40 0 ADABHN CN1CC[C@H](Oc2ccc(F)cn2)C1 585653492 757246984 /nfs/dbraw/zinc/24/69/84/757246984.db2.gz GLLFNCGWRXMEJD-VIFPVBQESA-N 0 3 196.225 1.304 40 0 ADABHN CN1CC[C@@H](Oc2ccc(F)cn2)C1 585653491 757250093 /nfs/dbraw/zinc/25/00/93/757250093.db2.gz GLLFNCGWRXMEJD-SECBINFHSA-N 0 3 196.225 1.304 40 0 ADABHN CCO[C@H](CN)c1ccsc1 43124335 572101304 /nfs/dbraw/zinc/10/13/04/572101304.db2.gz AVDJVMOFYVMSIG-MRVPVSSYSA-N 0 3 171.265 1.784 40 0 ADABHN CCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C 59128657 572965794 /nfs/dbraw/zinc/96/57/94/572965794.db2.gz YNQKCHQJQNRNHW-PSASIEDQSA-N 0 3 195.262 1.342 40 0 in-vitro ADABHN N[C@H](c1cccc(F)n1)C1CC1 104666293 573153854 /nfs/dbraw/zinc/15/38/54/573153854.db2.gz LBCZCZXODDPNRU-VIFPVBQESA-N 0 3 166.199 1.631 40 0 ADABHN C[C@H](O)[C@@H](N)c1ccc(F)cc1 41168232 571977999 /nfs/dbraw/zinc/97/79/99/571977999.db2.gz HPHULVZWOLCSFD-IMTBSYHQSA-N 0 3 169.199 1.206 40 0 ADABHN CC[C@H](N)c1cscn1 82409627 573030181 /nfs/dbraw/zinc/03/01/81/573030181.db2.gz MXRDASZDVHAKBF-YFKPBYRVSA-N 0 3 142.227 1.553 40 0 ADABHN CC[C@@H](N)c1ccon1 82411372 573653178 /nfs/dbraw/zinc/65/31/78/573653178.db2.gz AZXGSJJVLUISNL-RXMQYKEDSA-N 0 3 126.159 1.084 40 0 ADABHN Cc1cc2ccc(CN)nc2[nH]1 238509767 573770643 /nfs/dbraw/zinc/77/06/43/573770643.db2.gz WWHCHBLDJCTRJK-UHFFFAOYSA-N 0 3 161.208 1.330 40 0 ADABHN CC(C)(N)c1cc(F)ccn1 238150510 573849031 /nfs/dbraw/zinc/84/90/31/573849031.db2.gz CACMEUXLLGNZFX-UHFFFAOYSA-N 0 3 154.188 1.415 40 0 ADABHN Cn1ccc2ccc(CN)nc21 238551926 573877210 /nfs/dbraw/zinc/87/72/10/573877210.db2.gz GOVVDYICFDGFJH-UHFFFAOYSA-N 0 3 161.208 1.032 40 0 ADABHN C[C@H](N)c1cc(C(F)(F)F)n(C)n1 257904078 573906680 /nfs/dbraw/zinc/90/66/80/573906680.db2.gz ZDJIDKVXISJMBV-BYPYZUCNSA-N 0 3 193.172 1.459 40 0 ADABHN CC(C)[C@@H](N)c1cc(N)ccn1 104147080 573957233 /nfs/dbraw/zinc/95/72/33/573957233.db2.gz UGFVGWWBPJMTLV-SECBINFHSA-N 0 3 165.240 1.320 40 0 ADABHN CCc1ccn2cc(CN)nc2c1 84332951 1169117446 /nfs/dbraw/zinc/11/74/46/1169117446.db2.gz FRVZDOYHTUPBJL-UHFFFAOYSA-N 0 3 175.235 1.355 40 0 ADABHN OCc1cncc2cc[nH]c12 95845577 1169130980 /nfs/dbraw/zinc/13/09/80/1169130980.db2.gz QBISPLWOYBEAIJ-UHFFFAOYSA-N 0 3 148.165 1.055 40 0 ADABHN Oc1cncc2cc[nH]c12 96306935 1169132858 /nfs/dbraw/zinc/13/28/58/1169132858.db2.gz QDSZTBJKYDINPU-UHFFFAOYSA-N 0 3 134.138 1.269 40 0 ADABHN Cc1cnc(N)c(C)c1C 147584853 1169236489 /nfs/dbraw/zinc/23/64/89/1169236489.db2.gz SJVSGHLEQDJCTR-UHFFFAOYSA-N 0 3 136.198 1.589 40 0 ADABHN NCc1ncccc1C(F)F 212049227 1169332111 /nfs/dbraw/zinc/33/21/11/1169332111.db2.gz IMXKPULFCJOESX-UHFFFAOYSA-N 0 3 158.151 1.478 40 0 ADABHN COc1nc(Cl)ccc1CN 212532449 1169332449 /nfs/dbraw/zinc/33/24/49/1169332449.db2.gz FKEBUOUBEHEYDU-UHFFFAOYSA-N 0 3 172.615 1.202 40 0 ADABHN CNC(=O)[C@@H](N)CCC1CCCCC1 221275617 1169349408 /nfs/dbraw/zinc/34/94/08/1169349408.db2.gz JSTGCBMHBSGFKS-JTQLQIEISA-N 0 3 198.310 1.420 40 0 ADABHN NCc1cc(OC(F)F)ccn1 238675871 1169422978 /nfs/dbraw/zinc/42/29/78/1169422978.db2.gz KTVKTRDXKTXJRH-UHFFFAOYSA-N 0 3 174.150 1.142 40 0 ADABHN NCc1cccnc1OC(F)F 1504245042 1170608705 /nfs/dbraw/zinc/60/87/05/1170608705.db2.gz POSZZQITJAAYAV-UHFFFAOYSA-N 0 3 174.150 1.142 40 0 ADABHN NCc1cc(OC(F)F)c(F)cn1 1504244877 1170610081 /nfs/dbraw/zinc/61/00/81/1170610081.db2.gz LELMJCWIVSNNEZ-UHFFFAOYSA-N 0 3 192.140 1.281 40 0 ADABHN C[C@H](N)c1ccn(CC(F)F)n1 1548919203 1170650302 /nfs/dbraw/zinc/65/03/02/1170650302.db2.gz JMYWAZYZQYKLHD-YFKPBYRVSA-N 0 3 175.182 1.168 40 0 ADABHN CCCn1nc([C@@H](C)N)cc1C 1548919453 1170650420 /nfs/dbraw/zinc/65/04/20/1170650420.db2.gz WPFNUCOGRYSTSY-MRVPVSSYSA-N 0 3 167.256 1.621 40 0 ADABHN C[C@@H](N)c1ccn(CC(F)(F)F)n1 1548919472 1170651598 /nfs/dbraw/zinc/65/15/98/1170651598.db2.gz ZCAQGYSJESYHBT-RXMQYKEDSA-N 0 3 193.172 1.465 40 0 ADABHN C[C@H](N)c1ccn(CC(F)(F)F)n1 1548919473 1170651762 /nfs/dbraw/zinc/65/17/62/1170651762.db2.gz ZCAQGYSJESYHBT-YFKPBYRVSA-N 0 3 193.172 1.465 40 0 ADABHN C[C@@H](N)c1ccn(CC(F)F)n1 1548919200 1170651771 /nfs/dbraw/zinc/65/17/71/1170651771.db2.gz JMYWAZYZQYKLHD-RXMQYKEDSA-N 0 3 175.182 1.168 40 0 ADABHN CCCn1nc([C@H](C)N)cc1C 1548919454 1170651786 /nfs/dbraw/zinc/65/17/86/1170651786.db2.gz WPFNUCOGRYSTSY-QMMMGPOBSA-N 0 3 167.256 1.621 40 0 ADABHN N[C@H]1c2ccccc2CC1O 1560410122 1170662712 /nfs/dbraw/zinc/66/27/12/1170662712.db2.gz RVLSCUSWOXMMGX-VIFPVBQESA-N 0 3 148.185 1.147 40 0 ADABHN CNc1nc(C)c(C)c2c1CNC2 1772715301 1170979829 /nfs/dbraw/zinc/97/98/29/1170979829.db2.gz SBTVSVXGIQCJMG-UHFFFAOYSA-N 0 3 177.251 1.343 40 0 ADABHN CC(C)[C@H]1SC=C(CN)N1C 141931386 571762416 /nfs/dbraw/zinc/76/24/16/571762416.db2.gz PXAUDAATUWOCOX-MRVPVSSYSA-N 0 3 172.297 1.447 40 0 ADABHN CCOP(=O)(OCC)C1(N)CC1 39148395 571787188 /nfs/dbraw/zinc/78/71/88/571787188.db2.gz JPVFXGCRRJXOJC-UHFFFAOYSA-N 0 3 193.183 1.701 40 0 ADABHN C[C@H](O)[C@@H](N)c1cccc(Cl)c1 41203338 571980492 /nfs/dbraw/zinc/98/04/92/571980492.db2.gz MZZURCGUMUSESO-IMTBSYHQSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@H](O)[C@@H](N)c1ccc(Cl)cc1 41203355 571980782 /nfs/dbraw/zinc/98/07/82/571980782.db2.gz XBAXSYKCTIVRON-IMTBSYHQSA-N 0 3 185.654 1.721 40 0 ADABHN CC(C)c1ncc(CN)cn1 48329467 571989903 /nfs/dbraw/zinc/98/99/03/571989903.db2.gz JNKBUCYGSZEIMB-UHFFFAOYSA-N 0 3 151.213 1.059 40 0 ADABHN O=[n+]1[n-]ccc2ccccc21 165207489 572010105 /nfs/dbraw/zinc/01/01/05/572010105.db2.gz WYLQWZHAYJQUGZ-UHFFFAOYSA-N 0 3 147.157 1.082 40 0 ADABHN CCO[C@@H](CN)c1cccs1 43107678 572097772 /nfs/dbraw/zinc/09/77/72/572097772.db2.gz TXQGXLKVGQJUFT-ZETCQYMHSA-N 0 3 171.265 1.784 40 0 ADABHN CCO[C@H](CN)c1cccs1 43107681 572098035 /nfs/dbraw/zinc/09/80/35/572098035.db2.gz TXQGXLKVGQJUFT-SSDOTTSWSA-N 0 3 171.265 1.784 40 0 ADABHN CCO[C@@H](CN)c1ccsc1 43124334 572101099 /nfs/dbraw/zinc/10/10/99/572101099.db2.gz AVDJVMOFYVMSIG-QMMMGPOBSA-N 0 3 171.265 1.784 40 0 ADABHN CN(C)CCNc1ccc(N)cc1F 20474832 572221758 /nfs/dbraw/zinc/22/17/58/572221758.db2.gz NNONTXQMXZGJSI-UHFFFAOYSA-N 0 3 197.257 1.381 40 0 ADABHN CC(C)(N)c1cccc(Cl)n1 83271587 572620845 /nfs/dbraw/zinc/62/08/45/572620845.db2.gz CWDGNJNQYYIGPE-UHFFFAOYSA-N 0 3 170.643 1.929 40 0 ADABHN CC(C)(C)OCCNC1CSC1 308114380 572757547 /nfs/dbraw/zinc/75/75/47/572757547.db2.gz LTWREKURJUZPGD-UHFFFAOYSA-N 0 3 189.324 1.507 40 0 ADABHN CN1CCC[C@@H]1COc1ccccn1 21555 572765956 /nfs/dbraw/zinc/76/59/56/572765956.db2.gz FVYOREQUPSCRIR-SNVBAGLBSA-N 0 3 192.262 1.555 40 0 ADABHN CN(C)Cc1cn(C)c2ncccc12 141541336 572772390 /nfs/dbraw/zinc/77/23/90/572772390.db2.gz HYHPNEIWVRPQJJ-UHFFFAOYSA-N 0 3 189.262 1.635 40 0 ADABHN Cc1cc([C@H](N)CC(N)=O)c(C)s1 49685262 572799468 /nfs/dbraw/zinc/79/94/68/572799468.db2.gz CSPCYNIGAMDVCY-MRVPVSSYSA-N 0 3 198.291 1.240 40 0 ADABHN Cc1cc([C@@H](N)CC(N)=O)c(C)s1 49685264 572799956 /nfs/dbraw/zinc/79/99/56/572799956.db2.gz CSPCYNIGAMDVCY-QMMMGPOBSA-N 0 3 198.291 1.240 40 0 ADABHN CC[C@@H](N)c1cscn1 82409628 573033031 /nfs/dbraw/zinc/03/30/31/573033031.db2.gz MXRDASZDVHAKBF-RXMQYKEDSA-N 0 3 142.227 1.553 40 0 ADABHN CCn1nc([C@@H](C)N)cc1C 258565502 573173964 /nfs/dbraw/zinc/17/39/64/573173964.db2.gz RCTGHPDQOMNZRH-SSDOTTSWSA-N 0 3 153.229 1.231 40 0 ADABHN CCn1nc([C@H](C)N)cc1C 258565505 573175007 /nfs/dbraw/zinc/17/50/07/573175007.db2.gz RCTGHPDQOMNZRH-ZETCQYMHSA-N 0 3 153.229 1.231 40 0 ADABHN CNC[C@H](F)c1ccccc1 238313547 573209898 /nfs/dbraw/zinc/20/98/98/573209898.db2.gz DAVMVZKODCLKHQ-VIFPVBQESA-N 0 3 153.200 1.917 40 0 ADABHN CNC[C@@H](F)c1ccccc1 238357315 573342885 /nfs/dbraw/zinc/34/28/85/573342885.db2.gz DAVMVZKODCLKHQ-SECBINFHSA-N 0 3 153.200 1.917 40 0 ADABHN NCC1(c2ccccc2F)CC(=O)C1 82999618 573354457 /nfs/dbraw/zinc/35/44/57/573354457.db2.gz SHGFSQFIIFHSEO-UHFFFAOYSA-N 0 3 193.221 1.385 40 0 ADABHN C[C@@H](N)c1cc(C2CC2)n(C)n1 107160959 573391378 /nfs/dbraw/zinc/39/13/78/573391378.db2.gz SSIMPUYVBQQBMU-ZCFIWIBFSA-N 0 3 165.240 1.317 40 0 ADABHN COc1cccnc1C(C)(C)N 75085277 573476515 /nfs/dbraw/zinc/47/65/15/573476515.db2.gz LOWFFKHFHVZSPS-UHFFFAOYSA-N 0 3 166.224 1.284 40 0 ADABHN C[C@H](N)c1cnc(Cl)nc1 238435228 573540900 /nfs/dbraw/zinc/54/09/00/573540900.db2.gz IIPPNGGHPWLUHP-BYPYZUCNSA-N 0 3 157.604 1.150 40 0 ADABHN CC(C)(N)c1ccc(F)cn1 96868455 573651357 /nfs/dbraw/zinc/65/13/57/573651357.db2.gz SNVOEFAFELPMAG-UHFFFAOYSA-N 0 3 154.188 1.415 40 0 ADABHN C[C@@H](N)c1cc(C(F)(F)F)n(C)n1 257904082 573904073 /nfs/dbraw/zinc/90/40/73/573904073.db2.gz ZDJIDKVXISJMBV-SCSAIBSYSA-N 0 3 193.172 1.459 40 0 ADABHN CC(C)[C@@H](N)c1ccc(N)cn1 104147076 573956897 /nfs/dbraw/zinc/95/68/97/573956897.db2.gz YJIDXJHRWSTELB-SECBINFHSA-N 0 3 165.240 1.320 40 0 ADABHN C[C@@H]1CN([C@@H]2CCC[C@@H]2O)C[C@@H](C)O1 37489614 486720069 /nfs/dbraw/zinc/72/00/69/486720069.db2.gz RXDJMFGLRZRFCA-DBIOUOCHSA-N 0 3 199.294 1.009 40 0 ADABHN C[C@H]1CN([C@@H]2CCC[C@@H]2O)C[C@@H](C)O1 37489612 486720412 /nfs/dbraw/zinc/72/04/12/486720412.db2.gz RXDJMFGLRZRFCA-YTWAJWBKSA-N 0 3 199.294 1.009 40 0 ADABHN CCCC[C@@H]1C[C@@H](O)CN1CCF 217882330 487027944 /nfs/dbraw/zinc/02/79/44/487027944.db2.gz FSDFQWCYNJXZSZ-NXEZZACHSA-N 0 3 189.274 1.581 40 0 ADABHN CCCC[C@@H]1C[C@H](O)CN1CCF 217882484 487028067 /nfs/dbraw/zinc/02/80/67/487028067.db2.gz FSDFQWCYNJXZSZ-ZJUUUORDSA-N 0 3 189.274 1.581 40 0 ADABHN CCCC[C@H]1C[C@H](O)CN1CCF 217882545 487028324 /nfs/dbraw/zinc/02/83/24/487028324.db2.gz FSDFQWCYNJXZSZ-UWVGGRQHSA-N 0 3 189.274 1.581 40 0 ADABHN CCCC[C@H]1C[C@@H](O)CN1CCF 217882381 487028338 /nfs/dbraw/zinc/02/83/38/487028338.db2.gz FSDFQWCYNJXZSZ-VHSXEESVSA-N 0 3 189.274 1.581 40 0 ADABHN CC[C@H](C)CN1CCc2nn[nH]c2C1 682674769 487066542 /nfs/dbraw/zinc/06/65/42/487066542.db2.gz RGTXPASSTUVDFV-QMMMGPOBSA-N 0 3 194.282 1.209 40 0 ADABHN CC[C@H](C)CN1CCc2n[nH]nc2C1 682674769 487066548 /nfs/dbraw/zinc/06/65/48/487066548.db2.gz RGTXPASSTUVDFV-QMMMGPOBSA-N 0 3 194.282 1.209 40 0 ADABHN CC[C@@H](C)CN1CCc2nn[nH]c2C1 682674768 487066649 /nfs/dbraw/zinc/06/66/49/487066649.db2.gz RGTXPASSTUVDFV-MRVPVSSYSA-N 0 3 194.282 1.209 40 0 ADABHN CC[C@@H](C)CN1CCc2n[nH]nc2C1 682674768 487066654 /nfs/dbraw/zinc/06/66/54/487066654.db2.gz RGTXPASSTUVDFV-MRVPVSSYSA-N 0 3 194.282 1.209 40 0 ADABHN FC1(F)CNCC12CCC2 307107432 582520777 /nfs/dbraw/zinc/52/07/77/582520777.db2.gz ZIJNPRJTAWFXFT-UHFFFAOYSA-N 0 3 147.168 1.395 40 0 ADABHN CC(C)N(C)c1ccnc(CN)c1 51396386 582713190 /nfs/dbraw/zinc/71/31/90/582713190.db2.gz TXSXHRWKLGLWHM-UHFFFAOYSA-N 0 3 179.267 1.385 40 0 ADABHN CCC(=O)N1CCC12CCN(C)CC2 742186054 582734539 /nfs/dbraw/zinc/73/45/39/582734539.db2.gz RNUJWBRFXKRRAX-UHFFFAOYSA-N 0 3 196.294 1.093 40 0 ADABHN CC1(C)C[C@@H]1Nc1ccnc(CO)c1 858567592 583272401 /nfs/dbraw/zinc/27/24/01/583272401.db2.gz GGYMWSKNWRGVEE-JTQLQIEISA-N 0 3 192.262 1.784 40 0 ADABHN CCOC[C@H](C)NC1CSC1 307858682 491070791 /nfs/dbraw/zinc/07/07/91/491070791.db2.gz DVXUOJWIXWBBTH-ZETCQYMHSA-N 0 3 175.297 1.116 40 0 ADABHN CC(C)OCCNC1CSC1 307886435 491071071 /nfs/dbraw/zinc/07/10/71/491071071.db2.gz VMZDJMNTFBERNV-UHFFFAOYSA-N 0 3 175.297 1.116 40 0 ADABHN CC[C@@H](COC)NC1CSC1 307912734 491071419 /nfs/dbraw/zinc/07/14/19/491071419.db2.gz YCZBJKPBEJQKQG-ZETCQYMHSA-N 0 3 175.297 1.116 40 0 ADABHN CC[C@H](COC)NC1CSC1 307912731 491071474 /nfs/dbraw/zinc/07/14/74/491071474.db2.gz YCZBJKPBEJQKQG-SSDOTTSWSA-N 0 3 175.297 1.116 40 0 ADABHN CCCCOCCNC1CSC1 307979151 491074373 /nfs/dbraw/zinc/07/43/73/491074373.db2.gz NPGPWTRMGGDGJU-UHFFFAOYSA-N 0 3 189.324 1.508 40 0 ADABHN Cc1c[nH]c2nc(CN)ccc12 214955036 1188785734 /nfs/dbraw/zinc/78/57/34/1188785734.db2.gz AVSOAEBWPUUDQO-UHFFFAOYSA-N 0 3 161.208 1.330 40 0 ADABHN CN1CC[C@@H](Oc2ccccn2)C1 26652439 697619048 /nfs/dbraw/zinc/61/90/48/697619048.db2.gz DYDHHAHLVCSNJZ-SECBINFHSA-N 0 3 178.235 1.165 40 0 ADABHN CN1CCC[C@@H]1COc1nccs1 80135160 697626384 /nfs/dbraw/zinc/62/63/84/697626384.db2.gz RKDLHJFSQBIIOP-MRVPVSSYSA-N 0 3 198.291 1.616 40 0 ADABHN CN1CCC[C@H]1COc1nccs1 80135162 697626648 /nfs/dbraw/zinc/62/66/48/697626648.db2.gz RKDLHJFSQBIIOP-QMMMGPOBSA-N 0 3 198.291 1.616 40 0 ADABHN CN1N=C(N)C[C@H]1c1ccc(F)cc1 260788417 325638214 /nfs/dbraw/zinc/63/82/14/325638214.db2.gz ZYXXQKWEQIARQK-VIFPVBQESA-N 0 3 193.225 1.475 40 0 ADABHN c1cc(N2CCSCC2)ccn1 245170838 132176838 /nfs/dbraw/zinc/17/68/38/132176838.db2.gz XINUNZSLYIVRNB-UHFFFAOYSA-N 0 3 180.276 1.635 40 0 ADABHN OCC1CCN(c2ccncc2)CC1 2527176 132179217 /nfs/dbraw/zinc/17/92/17/132179217.db2.gz BNGWWBRWRZGBLP-UHFFFAOYSA-N 0 3 192.262 1.290 40 0 in-vitro ADABHN Clc1cncc(N2CCNCC2)c1 13703908 132182437 /nfs/dbraw/zinc/18/24/37/132182437.db2.gz MYRHBCKCPROFGA-UHFFFAOYSA-N 0 3 197.669 1.145 40 0 ADABHN Clc1ccc(N2CCNCC2)cn1 26898968 132186991 /nfs/dbraw/zinc/18/69/91/132186991.db2.gz YCNYFOCYIRBMRV-UHFFFAOYSA-N 0 3 197.669 1.145 40 0 ADABHN CN1C(=O)C[C@@H](N)c2ccccc21 37184031 132188537 /nfs/dbraw/zinc/18/85/37/132188537.db2.gz FLIBAMYYJXENAJ-MRVPVSSYSA-N 0 3 176.219 1.053 40 0 ADABHN CN1C(=O)C[C@H](N)c2ccccc21 37184032 132188831 /nfs/dbraw/zinc/18/88/31/132188831.db2.gz FLIBAMYYJXENAJ-QMMMGPOBSA-N 0 3 176.219 1.053 40 0 ADABHN Clc1ncccc1N1CCNCC1 45949434 132191378 /nfs/dbraw/zinc/19/13/78/132191378.db2.gz SVEARIPLBKYTHN-UHFFFAOYSA-N 0 3 197.669 1.145 40 0 ADABHN Cc1ccnc(N2CCN[C@@H](C)C2)c1 52783568 132192683 /nfs/dbraw/zinc/19/26/83/132192683.db2.gz XDOKYYDCEMWKRK-JTQLQIEISA-N 0 3 191.278 1.188 40 0 ADABHN Cc1ccnc(N2CCN[C@H](C)C2)c1 52783567 132192970 /nfs/dbraw/zinc/19/29/70/132192970.db2.gz XDOKYYDCEMWKRK-SNVBAGLBSA-N 0 3 191.278 1.188 40 0 ADABHN C[C@H]1NCCO[C@@H]1c1ccccc1 609 342923576 /nfs/dbraw/zinc/92/35/76/342923576.db2.gz OOBHFESNSZDWIU-KOLCDFICSA-N 0 3 177.247 1.736 40 0 world ADABHN CCCCCC[C@@H](N)C(C)=O 1561203 342947518 /nfs/dbraw/zinc/94/75/18/342947518.db2.gz LAXBEPYQJYRZIH-SECBINFHSA-N 0 3 157.257 1.873 40 0 ADABHN CC(C)c1ccc(CNCCO)cc1 1621059 342952691 /nfs/dbraw/zinc/95/26/91/342952691.db2.gz UYUSTTXMMHFJKN-UHFFFAOYSA-N 0 3 193.290 1.892 40 0 ADABHN C[C@H](O)CN(C)Cc1ccccc1 1656361 342954896 /nfs/dbraw/zinc/95/48/96/342954896.db2.gz WLQCOCGZDBXUME-JTQLQIEISA-N 0 3 179.263 1.499 40 0 ADABHN CN(C)Cc1ccncc1 1662338 342955225 /nfs/dbraw/zinc/95/52/25/342955225.db2.gz VJOFNWDVXXUHAG-UHFFFAOYSA-N 0 3 136.198 1.143 40 0 ADABHN CCCC(=O)[C@@H](N)CC(C)C 1600053 342950683 /nfs/dbraw/zinc/95/06/83/342950683.db2.gz QJEIJLPKUZGKNY-QMMMGPOBSA-N 0 3 157.257 1.729 40 0 ADABHN CN(C)CCC(=O)[C@H]1CCCS1 1675330 342956779 /nfs/dbraw/zinc/95/67/79/342956779.db2.gz QOCNROZQRPPTIW-SECBINFHSA-N 0 3 187.308 1.403 40 0 ADABHN CC1(C)CN[C@@H]([C@H]2CCC=CO2)O1 1678751 342957675 /nfs/dbraw/zinc/95/76/75/342957675.db2.gz NYAOFCQJVCBGHZ-RKDXNWHRSA-N 0 3 183.251 1.404 40 0 ADABHN CN(C)C[C@@H]1OCCc2ccccc21 1718133 342961981 /nfs/dbraw/zinc/96/19/81/342961981.db2.gz HMKHRDJKNWYCGA-LBPRGKRZSA-N 0 3 191.274 1.862 40 0 ADABHN CN(C)[C@@H]1CCCC/C=C\C(=O)NC1 4973198 342997331 /nfs/dbraw/zinc/99/73/31/342997331.db2.gz BMTGLNIPZKSQPM-BJPMOSCESA-N 0 3 196.294 1.163 40 0 ADABHN CN(C)[C@H]1CCCC/C=C\C(=O)NC1 4973199 342997440 /nfs/dbraw/zinc/99/74/40/342997440.db2.gz BMTGLNIPZKSQPM-ZEBCKKTISA-N 0 3 196.294 1.163 40 0 ADABHN CN(C)C[C@H]1CSC(=N)S1 5509069 343004291 /nfs/dbraw/zinc/00/42/91/343004291.db2.gz XCMPHSVHEXXFBQ-YFKPBYRVSA-N 0 3 176.310 1.331 40 0 ADABHN CN1CC[C@@H](c2ccccc2)[C@H](O)C1 5551292 343005185 /nfs/dbraw/zinc/00/51/85/343005185.db2.gz NBAFFAPYTHGFLN-NWDGAFQWSA-N 0 3 191.274 1.467 40 0 ADABHN C[C@H]1CC(=O)[C@H]2CCCC[C@H]2N1 6007973 343011188 /nfs/dbraw/zinc/01/11/88/343011188.db2.gz SEAPKWHFVCCJBB-XHNCKOQMSA-N 0 3 167.252 1.496 40 0 ADABHN CC1=C[C@H]2[C@@H](N=C1)C1CCN2CC1 6755500 343016435 /nfs/dbraw/zinc/01/64/35/343016435.db2.gz INAYCRVGTVBHBY-QWRGUYRKSA-N 0 3 176.263 1.480 40 0 ADABHN CC(C)Nc1ccncc1 8699352 343020067 /nfs/dbraw/zinc/02/00/67/343020067.db2.gz BIPRNRDNBVGHNV-UHFFFAOYSA-N 0 3 136.198 1.902 40 0 ADABHN Cc1ccc2nc(C)c(CN)n2c1 11570081 343022655 /nfs/dbraw/zinc/02/26/55/343022655.db2.gz QUXAFKRJILAGIB-UHFFFAOYSA-N 0 3 175.235 1.410 40 0 ADABHN Cc1nc2c(s1)[C@@H](C)NCC2 11595195 343023047 /nfs/dbraw/zinc/02/30/47/343023047.db2.gz VXFFWLSKWSDLMZ-RXMQYKEDSA-N 0 3 168.265 1.658 40 0 ADABHN CN1CCC[C@H]1c1ccncc1 13512921 343035649 /nfs/dbraw/zinc/03/56/49/343035649.db2.gz DMRUVRQCQAKJTQ-JTQLQIEISA-N 0 3 162.236 1.848 40 0 ADABHN CNCC(=O)Nc1ccc(C)cc1C 19439536 343055237 /nfs/dbraw/zinc/05/52/37/343055237.db2.gz CDWSAGVATWGDKM-UHFFFAOYSA-N 0 3 192.262 1.461 40 0 ADABHN CC(C)[C@H](N)C(=O)Nc1cccnc1 19432775 343055239 /nfs/dbraw/zinc/05/52/39/343055239.db2.gz ICBRQZUKWAXAHT-VIFPVBQESA-N 0 3 193.250 1.003 40 0 ADABHN CC[C@H](C)[C@@H](N)C(=O)NCC(C)C 19519616 343057707 /nfs/dbraw/zinc/05/77/07/343057707.db2.gz VYGKZHCHWPFYHL-DTWKUNHWSA-N 0 3 186.299 1.132 40 0 ADABHN CCc1ccc(NC(=O)CNC)cc1 19474064 343055655 /nfs/dbraw/zinc/05/56/55/343055655.db2.gz CWBKOJTYVFVRCG-UHFFFAOYSA-N 0 3 192.262 1.407 40 0 ADABHN CC(C)[C@@H](N)C(=O)Nc1nccs1 19514942 343057238 /nfs/dbraw/zinc/05/72/38/343057238.db2.gz WNCFYVAHRZXVLP-ZCFIWIBFSA-N 0 3 199.279 1.065 40 0 ADABHN CC[C@H](C)[C@H](N)C(=O)N[C@H](C)CC 19518981 343057693 /nfs/dbraw/zinc/05/76/93/343057693.db2.gz MGGGBJJNLFCEPU-YIZRAAEISA-N 0 3 186.299 1.275 40 0 ADABHN Cc1ccc(CNCCCO)o1 20187834 343068730 /nfs/dbraw/zinc/06/87/30/343068730.db2.gz OUBUSFNFYSUYOA-UHFFFAOYSA-N 0 3 169.224 1.060 40 0 ADABHN CC[C@H](CO)N[C@H](C)c1cccnc1 20194993 343068830 /nfs/dbraw/zinc/06/88/30/343068830.db2.gz ZWCRHJZPEWBBIR-MWLCHTKSSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@@H](CO)N[C@H](C)c1ccccn1 20194967 343068835 /nfs/dbraw/zinc/06/88/35/343068835.db2.gz LRBAOZAOCQNQCD-ZJUUUORDSA-N 0 3 194.278 1.503 40 0 ADABHN CN1[C@H]2CC[C@@H]1c1sc(N)nc1C2 20523837 343074388 /nfs/dbraw/zinc/07/43/88/343074388.db2.gz RCDQMUKYNPDWJS-CAHLUQPWSA-N 0 3 195.291 1.417 40 0 ADABHN CC[C@@H](CO)N[C@@H](C)c1ccncc1 20194972 343068845 /nfs/dbraw/zinc/06/88/45/343068845.db2.gz CIWAWCZZGYOOJU-ONGXEEELSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@@H](CO)N[C@@H](C)c1ccccn1 20194961 343068849 /nfs/dbraw/zinc/06/88/49/343068849.db2.gz LRBAOZAOCQNQCD-UWVGGRQHSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@H](CO)N[C@H](C)c1ccncc1 20194981 343068853 /nfs/dbraw/zinc/06/88/53/343068853.db2.gz CIWAWCZZGYOOJU-MWLCHTKSSA-N 0 3 194.278 1.503 40 0 ADABHN C[C@H](NCCO)c1ccc(F)cc1 20360728 343072023 /nfs/dbraw/zinc/07/20/23/343072023.db2.gz CSVQGDSSGYJZSP-QMMMGPOBSA-N 0 3 183.226 1.469 40 0 ADABHN CN1CCc2cccc3c2[C@@H]1CNC3 22027304 343077570 /nfs/dbraw/zinc/07/75/70/343077570.db2.gz ONUGFRQAKBQUQV-NSHDSACASA-N 0 3 188.274 1.319 40 0 ADABHN CN1CCc2cc(N)sc2C1 31861647 343094410 /nfs/dbraw/zinc/09/44/10/343094410.db2.gz MJKBKIXBDBTREB-UHFFFAOYSA-N 0 3 168.265 1.318 40 0 ADABHN NCc1ccc2cccc(O)c2n1 32220082 343101257 /nfs/dbraw/zinc/10/12/57/343101257.db2.gz CKRNQNYGXBRTOB-UHFFFAOYSA-N 0 3 174.203 1.399 40 0 ADABHN CN(C)Cc1cc[nH]c1 32225475 343101590 /nfs/dbraw/zinc/10/15/90/343101590.db2.gz HJEGIOSAQHGQIF-UHFFFAOYSA-N 0 3 124.187 1.076 40 0 ADABHN CN1CCC[C@H](c2ccccn2)C1 33608779 343105931 /nfs/dbraw/zinc/10/59/31/343105931.db2.gz QSRDMJLZGFNRPM-JTQLQIEISA-N 0 3 176.263 1.891 40 0 ADABHN CN(C)[C@@](C)(CO)c1cccs1 34335457 343117191 /nfs/dbraw/zinc/11/71/91/343117191.db2.gz HWAYRYLDFIVGAQ-VIFPVBQESA-N 0 3 185.292 1.517 40 0 ADABHN CC[C@H](C)NC(=O)[C@@H](N)[C@H](C)CC 34754840 343124778 /nfs/dbraw/zinc/12/47/78/343124778.db2.gz MGGGBJJNLFCEPU-VGMNWLOBSA-N 0 3 186.299 1.275 40 0 ADABHN CC[C@H](C)NC(=O)[C@H](N)[C@H](C)CC 34754841 343124860 /nfs/dbraw/zinc/12/48/60/343124860.db2.gz MGGGBJJNLFCEPU-HRDYMLBCSA-N 0 3 186.299 1.275 40 0 ADABHN CCC1=NO[C@@](CC)(CN)C1 35655710 343135981 /nfs/dbraw/zinc/13/59/81/343135981.db2.gz FHVNESMOFBWLAH-MRVPVSSYSA-N 0 3 156.229 1.280 40 0 ADABHN C[C@H](O)CNCc1cccc(F)c1 35111392 343128206 /nfs/dbraw/zinc/12/82/06/343128206.db2.gz VAMIDKOYBCGMHO-QMMMGPOBSA-N 0 3 183.226 1.296 40 0 ADABHN CCCCOc1ccc(CN)cn1 37093134 343159182 /nfs/dbraw/zinc/15/91/82/343159182.db2.gz STKJSVZCRUKXFQ-UHFFFAOYSA-N 0 3 180.251 1.719 40 0 ADABHN CCCC[C@@H](N)C(=O)NCCC 37480359 343170718 /nfs/dbraw/zinc/17/07/18/343170718.db2.gz UHAOPJJWHUBMBR-MRVPVSSYSA-N 0 3 172.272 1.030 40 0 ADABHN CCCC[C@H](N)C(=O)NCCC 37480358 343170772 /nfs/dbraw/zinc/17/07/72/343170772.db2.gz UHAOPJJWHUBMBR-QMMMGPOBSA-N 0 3 172.272 1.030 40 0 ADABHN C[C@H](NCC(C)(C)O)c1ccccn1 37692317 343174599 /nfs/dbraw/zinc/17/45/99/343174599.db2.gz CNTHWSVNLQWCKW-VIFPVBQESA-N 0 3 194.278 1.503 40 0 ADABHN C[C@](N)(CO)c1c(F)cccc1F 38124531 343185223 /nfs/dbraw/zinc/18/52/23/343185223.db2.gz JKINSVNATQTCGM-VIFPVBQESA-N 0 3 187.189 1.131 40 0 ADABHN CCc1ccc([C@@H](CO)NC)cc1 38121211 343185251 /nfs/dbraw/zinc/18/52/51/343185251.db2.gz LAKRERPTLHCWKW-LLVKDONJSA-N 0 3 179.263 1.502 40 0 ADABHN CN1CCN[C@@H](c2cccs2)C1 39114390 343201175 /nfs/dbraw/zinc/20/11/75/343201175.db2.gz LQUMPDKIHCGDTG-MRVPVSSYSA-N 0 3 182.292 1.324 40 0 ADABHN Cc1cnc2c(c1)CNCC2 39213574 343206469 /nfs/dbraw/zinc/20/64/69/343206469.db2.gz LFTZMPMTTQWRLY-UHFFFAOYSA-N 0 3 148.209 1.036 40 0 in-vitro ADABHN CNC(C)(C)c1nc(C)cs1 41060485 343229688 /nfs/dbraw/zinc/22/96/88/343229688.db2.gz URNNDMYDMFJUCC-UHFFFAOYSA-N 0 3 170.281 1.906 40 0 ADABHN CN(C)[C@H](CO)c1ccc(Cl)cc1 41210117 343232852 /nfs/dbraw/zinc/23/28/52/343232852.db2.gz RIWGPWSAIILDNJ-SNVBAGLBSA-N 0 3 199.681 1.935 40 0 ADABHN CN(CCO)Cc1cccc(Cl)c1 42221840 343238299 /nfs/dbraw/zinc/23/82/99/343238299.db2.gz YVHOCVIYYYGNSV-UHFFFAOYSA-N 0 3 199.681 1.764 40 0 ADABHN C[C@H](N[C@H]1CCN(C)C1)c1ccco1 42544251 343245726 /nfs/dbraw/zinc/24/57/26/343245726.db2.gz YNKMHHKRJKIOCN-UWVGGRQHSA-N 0 3 194.278 1.634 40 0 ADABHN Cc1cncc2cc[nH]c12 43220701 343250834 /nfs/dbraw/zinc/25/08/34/343250834.db2.gz FKNWWJJPQGBGFW-UHFFFAOYSA-N 0 3 132.166 1.871 40 0 ADABHN Cc1cc(C(F)(F)F)c(CN)cn1 44249962 343262903 /nfs/dbraw/zinc/26/29/03/343262903.db2.gz KGCAUQUXXNYIEK-UHFFFAOYSA-N 0 3 190.168 1.868 40 0 ADABHN CC(C)[C@@H](N)c1ccco1 44467213 343265781 /nfs/dbraw/zinc/26/57/81/343265781.db2.gz PXVNXKHDHZIQNP-MRVPVSSYSA-N 0 3 139.198 1.935 40 0 ADABHN Cc1ccc(F)c([C@H](N)CN)c1 44472251 343266140 /nfs/dbraw/zinc/26/61/40/343266140.db2.gz FJCPOTWIKINTJF-SECBINFHSA-N 0 3 168.215 1.093 40 0 ADABHN Cc1cc2c(N)ccc(N)c2cn1 45817301 343272479 /nfs/dbraw/zinc/27/24/79/343272479.db2.gz CLXGDIDYRSOQFG-UHFFFAOYSA-N 0 3 173.219 1.708 40 0 in-vitro ADABHN Cc1cccc(CNCCO)c1C 48408674 343274603 /nfs/dbraw/zinc/27/46/03/343274603.db2.gz NHHIVAOAYDBESF-UHFFFAOYSA-N 0 3 179.263 1.385 40 0 ADABHN CCCN1CCc2n[nH]c(C)c2C1 49474122 343275784 /nfs/dbraw/zinc/27/57/84/343275784.db2.gz XUOUBMSOZSHMMG-UHFFFAOYSA-N 0 3 179.267 1.486 40 0 ADABHN Cc1cc(CNCCCO)ccc1F 49956661 343277322 /nfs/dbraw/zinc/27/73/22/343277322.db2.gz BKOLYGHMWZXHBO-UHFFFAOYSA-N 0 3 197.253 1.606 40 0 ADABHN CC(C)N(CCO)Cc1ccco1 50103721 343278072 /nfs/dbraw/zinc/27/80/72/343278072.db2.gz UUPLCZLEPIEPES-UHFFFAOYSA-N 0 3 183.251 1.482 40 0 ADABHN Cc1cc(F)ccc1[C@H](N)CO 50580844 343284773 /nfs/dbraw/zinc/28/47/73/343284773.db2.gz ORMVQCBVLBZZFR-SECBINFHSA-N 0 3 169.199 1.126 40 0 ADABHN CN(c1ccnc(CN)c1)C1CC1 51396626 343290128 /nfs/dbraw/zinc/29/01/28/343290128.db2.gz PQJJNPYRWZRSJH-UHFFFAOYSA-N 0 3 177.251 1.139 40 0 ADABHN Cc1nn(CC2CC2)c(C)c1CN 54716394 343327687 /nfs/dbraw/zinc/32/76/87/343327687.db2.gz SVUYIJFAJFPSEX-UHFFFAOYSA-N 0 3 179.267 1.369 40 0 ADABHN C[C@H](N)c1cc(F)cc2c1NC(=O)C2 58101075 343338926 /nfs/dbraw/zinc/33/89/26/343338926.db2.gz CNTDBVSBGIHYEM-YFKPBYRVSA-N 0 3 194.209 1.340 40 0 ADABHN CC(C)Cc1nnc([C@H](C)N)[nH]1 61843929 343365383 /nfs/dbraw/zinc/36/53/83/343365383.db2.gz NBVNXPZOPKZWHA-LURJTMIESA-N 0 3 168.244 1.023 40 0 ADABHN CC(C)Cc1nnc([C@H](C)[NH3+])[n-]1 61843929 343365384 /nfs/dbraw/zinc/36/53/84/343365384.db2.gz NBVNXPZOPKZWHA-LURJTMIESA-N 0 3 168.244 1.023 40 0 ADABHN CCCCCNCc1cnc(N)nc1 62717369 343378487 /nfs/dbraw/zinc/37/84/87/343378487.db2.gz HRENUZNFGYXJMU-UHFFFAOYSA-N 0 3 194.282 1.339 40 0 ADABHN Cc1noc(C)c1CNC1CCC1 70130418 343474416 /nfs/dbraw/zinc/47/44/16/343474416.db2.gz QMNDTBIODCDDQW-UHFFFAOYSA-N 0 3 180.251 1.934 40 0 ADABHN CN1CCC[C@H](c2cc[nH]n2)C1 72187707 343559928 /nfs/dbraw/zinc/55/99/28/343559928.db2.gz UXTUOUILDWJSSB-QMMMGPOBSA-N 0 3 165.240 1.219 40 0 ADABHN Cc1cc(N)ncc1[C@@H]1CCCN1C 72218485 343564428 /nfs/dbraw/zinc/56/44/28/343564428.db2.gz CCUMIOCGQWSRAK-JTQLQIEISA-N 0 3 191.278 1.739 40 0 ADABHN Cc1cncnc1C1CCN(C)CC1 72348436 343569890 /nfs/dbraw/zinc/56/98/90/343569890.db2.gz AUDUPHDPYZJTSD-UHFFFAOYSA-N 0 3 191.278 1.594 40 0 ADABHN Cc1c[nH]nc1[C@H]1CCCN(C)C1 72381223 343569923 /nfs/dbraw/zinc/56/99/23/343569923.db2.gz ZCBCLZJALQFLTK-VIFPVBQESA-N 0 3 179.267 1.527 40 0 ADABHN CN1CCC[C@H](Cc2ncccn2)C1 72381304 343569932 /nfs/dbraw/zinc/56/99/32/343569932.db2.gz SRSWESHFPRBAIH-SNVBAGLBSA-N 0 3 191.278 1.361 40 0 ADABHN CC(C)NC(=O)CC1CCN(C)CC1 74920885 343575098 /nfs/dbraw/zinc/57/50/98/343575098.db2.gz RKIDJGJSGBHDTI-UHFFFAOYSA-N 0 3 198.310 1.243 40 0 ADABHN NCc1cncn1Cc1cccs1 75121126 343576024 /nfs/dbraw/zinc/57/60/24/343576024.db2.gz AMSASZSIXBUCHF-UHFFFAOYSA-N 0 3 193.275 1.452 40 0 ADABHN CCn1ccc([C@H](C)NCCOC)c1 78406125 343583236 /nfs/dbraw/zinc/58/32/36/343583236.db2.gz ULALTTSTHNYYPV-JTQLQIEISA-N 0 3 196.294 1.805 40 0 ADABHN CCCCn1cnc(CN)c1 82522469 343605893 /nfs/dbraw/zinc/60/58/93/343605893.db2.gz TUMLBWQLXYTQOY-UHFFFAOYSA-N 0 3 153.229 1.142 40 0 ADABHN CCSc1cc(C)nc(NN)n1 82707652 343610724 /nfs/dbraw/zinc/61/07/24/343610724.db2.gz GEKHDAOZWSPNBX-UHFFFAOYSA-N 0 3 184.268 1.183 40 0 ADABHN CN1CCc2sc(CN)cc2C1 82635400 343608507 /nfs/dbraw/zinc/60/85/07/343608507.db2.gz OGKSHLXPCKPWIW-UHFFFAOYSA-N 0 3 182.292 1.195 40 0 ADABHN C[C@H](N)c1ccc(C(C)(C)C)[nH]c1=O 82672053 343609712 /nfs/dbraw/zinc/60/97/12/343609712.db2.gz SBJCIYWNGFNAND-ZETCQYMHSA-N 0 3 194.278 1.692 40 0 ADABHN CC[C@H]1NCCc2nccnc21 90415830 343675787 /nfs/dbraw/zinc/67/57/87/343675787.db2.gz VESUYEJVVHXOES-SSDOTTSWSA-N 0 3 163.224 1.073 40 0 ADABHN CC[C@@H]1NCCc2nccnc21 90415831 343675800 /nfs/dbraw/zinc/67/58/00/343675800.db2.gz VESUYEJVVHXOES-ZETCQYMHSA-N 0 3 163.224 1.073 40 0 ADABHN NC1(c2ccnc(F)c2)CC1 95094334 343681450 /nfs/dbraw/zinc/68/14/50/343681450.db2.gz LKXIURJYTGQFTN-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN C[C@]1(O)CCN(c2ccncc2)C1 95098146 343681877 /nfs/dbraw/zinc/68/18/77/343681877.db2.gz KUPUPDFUEFHTIB-JTQLQIEISA-N 0 3 178.235 1.043 40 0 ADABHN CC(F)(F)c1ncncc1CN 95643279 343685479 /nfs/dbraw/zinc/68/54/79/343685479.db2.gz XEKYGFQRDJMXGC-UHFFFAOYSA-N 0 3 173.166 1.047 40 0 in-vitro ADABHN CCc1nc(N)c2ccccn12 107308749 343749063 /nfs/dbraw/zinc/74/90/63/343749063.db2.gz AAIPCBWGNBDCOZ-UHFFFAOYSA-N 0 3 161.208 1.479 40 0 ADABHN C/C(=C/Cl)CN(C)C 1639903 166048910 /nfs/dbraw/zinc/04/89/10/166048910.db2.gz OEADZERSOZSOBG-XQRVVYSFSA-N 0 3 133.622 1.691 40 0 ADABHN C/C(=C\Cl)CN(C)C 16970428 166052161 /nfs/dbraw/zinc/05/21/61/166052161.db2.gz OEADZERSOZSOBG-GQCTYLIASA-N 0 3 133.622 1.691 40 0 ADABHN C/C=C/C1C=CC(=O)O1 1668307 166064519 /nfs/dbraw/zinc/06/45/19/166064519.db2.gz TZLLXDPPDTZWJU-SZKDQXIBSA-N 0 3 124.139 1.044 40 0 ADABHN C/C=C/[C@H](N)CC(=O)OC(C)(C)C 2569673 166065431 /nfs/dbraw/zinc/06/54/31/166065431.db2.gz LHUYXHJTMVKEOM-GJIOHYHPSA-N 0 3 185.267 1.622 40 0 ADABHN C/C=C/C1C=CC(=O)O1 1668309 166066202 /nfs/dbraw/zinc/06/62/02/166066202.db2.gz TZLLXDPPDTZWJU-YRFDSLTASA-N 0 3 124.139 1.044 40 0 ADABHN C/C=C\C(=O)OCCN(CC)CC 17044553 166068040 /nfs/dbraw/zinc/06/80/40/166068040.db2.gz LROKBBBYXPDNEJ-DAXSKMNVSA-N 0 3 185.267 1.448 40 0 ADABHN C/C=C\C1C=CC(=O)O1 17299313 166069532 /nfs/dbraw/zinc/06/95/32/166069532.db2.gz TZLLXDPPDTZWJU-GFNSNHMOSA-N 0 3 124.139 1.044 40 0 ADABHN C1CCC(COC2CNC2)CC1 54931742 166088196 /nfs/dbraw/zinc/08/81/96/166088196.db2.gz JJQXRTIJFLNQNJ-UHFFFAOYSA-N 0 3 169.268 1.555 40 0 ADABHN C1CCC2(C1)CNC[C@H](C1CC1)O2 83586612 166090322 /nfs/dbraw/zinc/09/03/22/166090322.db2.gz YDRCVAGGIXSZLJ-SNVBAGLBSA-N 0 3 181.279 1.698 40 0 ADABHN C1CCC2(C1)CNC[C@@H](C1CC1)O2 83586614 166090374 /nfs/dbraw/zinc/09/03/74/166090374.db2.gz YDRCVAGGIXSZLJ-JTQLQIEISA-N 0 3 181.279 1.698 40 0 ADABHN C1CCC[C@@H]2OCCN[C@H]2CC1 37405055 166091086 /nfs/dbraw/zinc/09/10/86/166091086.db2.gz MRFRCARDQKAYCC-UWVGGRQHSA-N 0 3 169.268 1.698 40 0 ADABHN C1CCC[C@H]2NCCO[C@H]2CC1 37405053 166091162 /nfs/dbraw/zinc/09/11/62/166091162.db2.gz MRFRCARDQKAYCC-ZJUUUORDSA-N 0 3 169.268 1.698 40 0 ADABHN C1CCC[C@H]2OCCN[C@@H]2CC1 37405052 166091467 /nfs/dbraw/zinc/09/14/67/166091467.db2.gz MRFRCARDQKAYCC-NXEZZACHSA-N 0 3 169.268 1.698 40 0 ADABHN C1CCC[C@H]2OCCN[C@H]2CC1 37405054 166092001 /nfs/dbraw/zinc/09/20/01/166092001.db2.gz MRFRCARDQKAYCC-VHSXEESVSA-N 0 3 169.268 1.698 40 0 ADABHN C1CCOC(CN2CCCC2)OC1 206536 166092456 /nfs/dbraw/zinc/09/24/56/166092456.db2.gz RYJGKMVKRNMXTH-UHFFFAOYSA-N 0 3 185.267 1.235 40 0 ADABHN C1CC[C@@H]2OCCN[C@@H]2CC1 21378325 166094600 /nfs/dbraw/zinc/09/46/00/166094600.db2.gz IXEBRCGZYBWGDL-BDAKNGLRSA-N 0 3 155.241 1.308 40 0 ADABHN C1CC[C@@H]2NCCO[C@@H]2CC1 21378316 166094774 /nfs/dbraw/zinc/09/47/74/166094774.db2.gz IXEBRCGZYBWGDL-DTWKUNHWSA-N 0 3 155.241 1.308 40 0 ADABHN C1CC[C@@H]2NCCO[C@H]2CC1 21378322 166095003 /nfs/dbraw/zinc/09/50/03/166095003.db2.gz IXEBRCGZYBWGDL-IUCAKERBSA-N 0 3 155.241 1.308 40 0 ADABHN C1CC[C@H]2NCCO[C@@H]2CC1 21378319 166095108 /nfs/dbraw/zinc/09/51/08/166095108.db2.gz IXEBRCGZYBWGDL-RKDXNWHRSA-N 0 3 155.241 1.308 40 0 ADABHN C=C(N)/C=C1\NC(C)=CS1 100243939 166138446 /nfs/dbraw/zinc/13/84/46/166138446.db2.gz RGJPXXXJDSHWOP-XVNBXDOJSA-N 0 3 154.238 1.498 40 0 ADABHN C=C(N)/C=C1/NC(C)=CS1 104268710 166140005 /nfs/dbraw/zinc/14/00/05/166140005.db2.gz RGJPXXXJDSHWOP-CLTKARDFSA-N 0 3 154.238 1.498 40 0 ADABHN C=CNCCc1nc2ccccc2[nH]1 5235847 166210492 /nfs/dbraw/zinc/21/04/92/166210492.db2.gz QRAAKFNCSOGSNI-UHFFFAOYSA-N 0 3 187.246 1.839 40 0 ADABHN CC(=O)C12CCN(CC1)CC2 68604022 166235702 /nfs/dbraw/zinc/23/57/02/166235702.db2.gz WJGRWKUEMXLLRF-UHFFFAOYSA-N 0 3 153.225 1.061 40 0 ADABHN CC(=O)O[C@@H]1CC[C@H]2CC[C@@H]1N2C 5496348 166290021 /nfs/dbraw/zinc/29/00/21/166290021.db2.gz FSODQZLOSLZWMP-KXUCPTDWSA-N 0 3 183.251 1.175 40 0 ADABHN CC(=O)O[C@H]1CC[C@H]2CC[C@@H]1N2C 5858070 166292290 /nfs/dbraw/zinc/29/22/90/166292290.db2.gz FSODQZLOSLZWMP-UTLUCORTSA-N 0 3 183.251 1.175 40 0 ADABHN CC(=O)S[C@H]1CCCN(C)C1 72206811 166295271 /nfs/dbraw/zinc/29/52/71/166295271.db2.gz XAKVLLBNBKEHNJ-QMMMGPOBSA-N 0 3 173.281 1.360 40 0 ADABHN CC(=O)S[C@@H]1CCCN(C)C1 72206810 166295463 /nfs/dbraw/zinc/29/54/63/166295463.db2.gz XAKVLLBNBKEHNJ-MRVPVSSYSA-N 0 3 173.281 1.360 40 0 ADABHN CC(=O)SCN1CCCCC1 31750548 166295689 /nfs/dbraw/zinc/29/56/89/166295689.db2.gz FLEPGQHCSQWISY-UHFFFAOYSA-N 0 3 173.281 1.710 40 0 ADABHN CC(=O)[C@@H](CN(C)C)c1ccccc1 1729976 166299659 /nfs/dbraw/zinc/29/96/59/166299659.db2.gz KSAFNEMTQRSMQC-GFCCVEGCSA-N 0 3 191.274 1.921 40 0 ADABHN CC(=O)[C@H](CN(C)C)c1ccccc1 5883713 166307071 /nfs/dbraw/zinc/30/70/71/166307071.db2.gz KSAFNEMTQRSMQC-LBPRGKRZSA-N 0 3 191.274 1.921 40 0 ADABHN CC(=O)c1ccc2c(c1)CCNC2 74536467 166324530 /nfs/dbraw/zinc/32/45/30/166324530.db2.gz WHFXFTCWKXJMBK-UHFFFAOYSA-N 0 3 175.231 1.535 40 0 ADABHN CC(=O)c1cnc(C)cc1N 39048532 166330097 /nfs/dbraw/zinc/33/00/97/166330097.db2.gz FYQWAPZSPLIUBS-UHFFFAOYSA-N 0 3 150.181 1.175 40 0 ADABHN CC(C)(C)C(=O)[C@H]1CCCCN1 72208893 166345411 /nfs/dbraw/zinc/34/54/11/166345411.db2.gz ZPIVWJCXVNATTI-MRVPVSSYSA-N 0 3 169.268 1.744 40 0 ADABHN CC(C)(C)C(=O)[C@@H]1CCCCN1 72208892 166346530 /nfs/dbraw/zinc/34/65/30/166346530.db2.gz ZPIVWJCXVNATTI-QMMMGPOBSA-N 0 3 169.268 1.744 40 0 ADABHN CC(C)(C)CC(=O)N1CCCNCC1 22177889 166348246 /nfs/dbraw/zinc/34/82/46/166348246.db2.gz RIPLHLJAVPBJEQ-UHFFFAOYSA-N 0 3 198.310 1.245 40 0 ADABHN CC(C)(C)COc1ncccc1CN 95097506 166354212 /nfs/dbraw/zinc/35/42/12/166354212.db2.gz XMOCLBZLLZLDAQ-UHFFFAOYSA-N 0 3 194.278 1.965 40 0 ADABHN CC(C)(C)CNCc1cnccn1 54766594 166355140 /nfs/dbraw/zinc/35/51/40/166355140.db2.gz CSKQLOIPICSWQO-UHFFFAOYSA-N 0 3 179.267 1.612 40 0 ADABHN CC(C)(C)Cn1ccc(CN)n1 96524111 166360967 /nfs/dbraw/zinc/36/09/67/166360967.db2.gz ITQXHFWYMQZHFS-UHFFFAOYSA-N 0 3 167.256 1.388 40 0 ADABHN CC(C)(C)N1C[C@@H]2C[C@H](C1)C2=O 47845171 166361066 /nfs/dbraw/zinc/36/10/66/166361066.db2.gz NFEBNYHBATVLQS-OCAPTIKFSA-N 0 3 167.252 1.306 40 0 ADABHN CC(C)(C)NCc1ncc[nH]1 49714444 166364690 /nfs/dbraw/zinc/36/46/90/166364690.db2.gz RBVSHTNHDSIRJW-UHFFFAOYSA-N 0 3 153.229 1.298 40 0 ADABHN CC(C)(C)NCc1cncnc1 54766822 166366791 /nfs/dbraw/zinc/36/67/91/166366791.db2.gz JVRFZQMHGCSKPJ-UHFFFAOYSA-N 0 3 165.240 1.365 40 0 ADABHN CC(C)(C)Oc1cc(CN)ccn1 34958109 166372946 /nfs/dbraw/zinc/37/29/46/166372946.db2.gz OBPXOACDVLEDDQ-UHFFFAOYSA-N 0 3 180.251 1.718 40 0 in-vitro ADABHN CC(C)(C)[C@@H]1COCCN1 71495334 166375689 /nfs/dbraw/zinc/37/56/89/166375689.db2.gz YGBCOMFKPPSDAN-ZETCQYMHSA-N 0 3 143.230 1.021 40 0 ADABHN CC(C)(C)[C@@H]1CC(=O)CCN1 83262700 166376133 /nfs/dbraw/zinc/37/61/33/166376133.db2.gz VIDDHEKVSHADET-QMMMGPOBSA-N 0 3 155.241 1.354 40 0 ADABHN CC(C)(C)[C@@H](N)c1n[nH]c(C2CC2)n1 41058787 166376491 /nfs/dbraw/zinc/37/64/91/166376491.db2.gz RZXYBLYPSTWRPX-ZETCQYMHSA-N 0 3 194.282 1.728 40 0 ADABHN CC(C)(C)[C@H]1CC(=O)CCN1 83262702 166378485 /nfs/dbraw/zinc/37/84/85/166378485.db2.gz VIDDHEKVSHADET-MRVPVSSYSA-N 0 3 155.241 1.354 40 0 ADABHN CC(C)(C)[C@H](N)c1n[nH]c(C2CC2)n1 41058786 166378775 /nfs/dbraw/zinc/37/87/75/166378775.db2.gz RZXYBLYPSTWRPX-SSDOTTSWSA-N 0 3 194.282 1.728 40 0 ADABHN CC(C)(C)[C@H]1COCCN1 71495335 166381020 /nfs/dbraw/zinc/38/10/20/166381020.db2.gz YGBCOMFKPPSDAN-SSDOTTSWSA-N 0 3 143.230 1.021 40 0 ADABHN CC(C)(C)c1ccc(CN)cn1 34362618 166384539 /nfs/dbraw/zinc/38/45/39/166384539.db2.gz BZVICEFUBGIHDR-UHFFFAOYSA-N 0 3 164.252 1.838 40 0 ADABHN CC(C)(C)c1cccc(C(=N)N)n1 71186750 166386312 /nfs/dbraw/zinc/38/63/12/166386312.db2.gz ATBVVFMEUSSOKZ-UHFFFAOYSA-N 0 3 177.251 1.663 40 0 ADABHN CC(C)(C)c1cccnc1C(=N)N 71186752 166386457 /nfs/dbraw/zinc/38/64/57/166386457.db2.gz UPFPLQVZNUWHFI-UHFFFAOYSA-N 0 3 177.251 1.663 40 0 ADABHN CC(C)(C)c1ncncc1CN 82403394 166388173 /nfs/dbraw/zinc/38/81/73/166388173.db2.gz RSNIJBSTBRZBAA-UHFFFAOYSA-N 0 3 165.240 1.233 40 0 ADABHN CC(C)(C)c1ncc(CN)s1 40996520 166389581 /nfs/dbraw/zinc/38/95/81/166389581.db2.gz CXWZMZLIUUZNMO-UHFFFAOYSA-N 0 3 170.281 1.899 40 0 ADABHN CC(C)(C)c1ncc(CN)cn1 54855291 166389901 /nfs/dbraw/zinc/38/99/01/166389901.db2.gz YKJFJKQSMNOYKQ-UHFFFAOYSA-N 0 3 165.240 1.233 40 0 ADABHN CC(C)(C)n1cnc(CN)c1 82522473 166392318 /nfs/dbraw/zinc/39/23/18/166392318.db2.gz CBLUDQGHIFEEDN-UHFFFAOYSA-N 0 3 153.229 1.097 40 0 ADABHN CC(C)(CO)NCc1cncs1 54770379 166397145 /nfs/dbraw/zinc/39/71/45/166397145.db2.gz LZCRCIMGGUIUDF-UHFFFAOYSA-N 0 3 186.280 1.004 40 0 ADABHN CC(C)(CO)[C@H](N)c1ccccc1F 62720134 166399262 /nfs/dbraw/zinc/39/92/62/166399262.db2.gz YUMCUSOVALUOOC-SNVBAGLBSA-N 0 3 197.253 1.844 40 0 ADABHN CC(C)(CO)[C@@H](N)c1cccc(F)c1 62720144 166399835 /nfs/dbraw/zinc/39/98/35/166399835.db2.gz DUMYEARJNZWKOT-JTQLQIEISA-N 0 3 197.253 1.844 40 0 ADABHN CC(C)(CO)[C@@H](N)c1ccccc1F 62720138 166399866 /nfs/dbraw/zinc/39/98/66/166399866.db2.gz YUMCUSOVALUOOC-JTQLQIEISA-N 0 3 197.253 1.844 40 0 ADABHN CC(C)(CO)[C@@H](N)c1ccc(F)cc1 62720148 166399925 /nfs/dbraw/zinc/39/99/25/166399925.db2.gz XHBAJABSNZQJIX-JTQLQIEISA-N 0 3 197.253 1.844 40 0 ADABHN CC(C)(CO)[C@H](N)c1ccc(F)cc1 62720146 166399978 /nfs/dbraw/zinc/39/99/78/166399978.db2.gz XHBAJABSNZQJIX-SNVBAGLBSA-N 0 3 197.253 1.844 40 0 ADABHN CC(C)C1=NO[C@@](C)(CN)C1 35655712 166431998 /nfs/dbraw/zinc/43/19/98/166431998.db2.gz HEOVNTXGEFPAKT-MRVPVSSYSA-N 0 3 156.229 1.136 40 0 ADABHN CC(C)C[C@H](CO)NCc1ccco1 40773386 166493337 /nfs/dbraw/zinc/49/33/37/166493337.db2.gz WDPGKTZOZRULAV-SNVBAGLBSA-N 0 3 197.278 1.776 40 0 ADABHN CC(C)Cn1ncc2c1CNCC2 96515726 166505754 /nfs/dbraw/zinc/50/57/54/166505754.db2.gz YBQRKRUCYRJGCW-UHFFFAOYSA-N 0 3 179.267 1.185 40 0 ADABHN CC(C)N[C@@H](C)c1cnccn1 70024375 166546074 /nfs/dbraw/zinc/54/60/74/166546074.db2.gz SNCLJOGCWSMVHG-QMMMGPOBSA-N 0 3 165.240 1.536 40 0 ADABHN CC(C)n1ccc(C2(N)CC2)n1 96509223 166650012 /nfs/dbraw/zinc/65/00/12/166650012.db2.gz USPWPYGTOHUPEP-UHFFFAOYSA-N 0 3 165.240 1.412 40 0 ADABHN CCCCC(=O)[C@@H]1CCCCN1 137278232 166845759 /nfs/dbraw/zinc/84/57/59/166845759.db2.gz OAHAUFYGYXFWQR-VIFPVBQESA-N 0 3 169.268 1.888 40 0 ADABHN CCCCCNCc1cncnc1 54766860 166866832 /nfs/dbraw/zinc/86/68/32/166866832.db2.gz OWYZCDPQBQWYNB-UHFFFAOYSA-N 0 3 179.267 1.756 40 0 ADABHN CCCCNCc1ccn(CCF)n1 256052178 166900442 /nfs/dbraw/zinc/90/04/42/166900442.db2.gz MFENMYVLBBKHOA-UHFFFAOYSA-N 0 3 199.273 1.742 40 0 ADABHN CCCC[C@@H]1CNCCC1=O 125872042 166918905 /nfs/dbraw/zinc/91/89/05/166918905.db2.gz RIWKSZTVWUZLPQ-MRVPVSSYSA-N 0 3 155.241 1.355 40 0 ADABHN CCCN1CCc2[nH]c(=O)ccc2C1 96510613 166970736 /nfs/dbraw/zinc/97/07/36/166970736.db2.gz AQKDACQYUNFSHU-UHFFFAOYSA-N 0 3 192.262 1.143 40 0 ADABHN CCCNC(=O)CC1CCN(C)CC1 74920884 166977123 /nfs/dbraw/zinc/97/71/23/166977123.db2.gz HVSSHNJBKMYFCG-UHFFFAOYSA-N 0 3 198.310 1.245 40 0 ADABHN CCCNc1ncc(CNCC)cn1 62717688 167007562 /nfs/dbraw/zinc/00/75/62/167007562.db2.gz WVXIOBMJHBEFQY-UHFFFAOYSA-N 0 3 194.282 1.408 40 0 ADABHN CCCNc1ncc(CNC)cn1 62717687 167008958 /nfs/dbraw/zinc/00/89/58/167008958.db2.gz LDMOGBZLBBTCBJ-UHFFFAOYSA-N 0 3 180.255 1.018 40 0 ADABHN CCC[C@@H](C)c1sc(N)nc1O 1751613 167038713 /nfs/dbraw/zinc/03/87/13/167038713.db2.gz QKSWNEDBQQTXAU-PHDIDXHHSA-N 0 3 186.280 1.379 40 0 ADABHN CCC[C@@H](C)C1SC(N)=NC1=O 1751613 167038716 /nfs/dbraw/zinc/03/87/16/167038716.db2.gz QKSWNEDBQQTXAU-PHDIDXHHSA-N 0 3 186.280 1.379 40 0 ADABHN CCC[C@@H](N)c1cnccn1 37467072 167046244 /nfs/dbraw/zinc/04/62/44/167046244.db2.gz GRCUTLOLHFPBBN-SSDOTTSWSA-N 0 3 151.213 1.277 40 0 ADABHN CCC[C@@H]1C[C@@H](O)CN1CCF 217878376 167055614 /nfs/dbraw/zinc/05/56/14/167055614.db2.gz WVHCUHYHQVWFHO-RKDXNWHRSA-N 0 3 175.247 1.191 40 0 ADABHN CCC[C@@H]1C[C@H](O)CN1CCF 217878557 167056136 /nfs/dbraw/zinc/05/61/36/167056136.db2.gz WVHCUHYHQVWFHO-BDAKNGLRSA-N 0 3 175.247 1.191 40 0 ADABHN CCC[C@H](C)C1SC(=N)NC1=O 8617674 167074745 /nfs/dbraw/zinc/07/47/45/167074745.db2.gz QKSWNEDBQQTXAU-NTSWFWBYSA-N 0 3 186.280 1.589 40 0 ADABHN CCC[C@H](N)c1cnccn1 37467070 167083537 /nfs/dbraw/zinc/08/35/37/167083537.db2.gz GRCUTLOLHFPBBN-ZETCQYMHSA-N 0 3 151.213 1.277 40 0 ADABHN CCC[C@H]1C[C@@H](O)CN1CCF 217878472 167091693 /nfs/dbraw/zinc/09/16/93/167091693.db2.gz WVHCUHYHQVWFHO-DTWKUNHWSA-N 0 3 175.247 1.191 40 0 ADABHN CCC[C@H]1C[C@H](O)CN1CCF 217878603 167091732 /nfs/dbraw/zinc/09/17/32/167091732.db2.gz WVHCUHYHQVWFHO-IUCAKERBSA-N 0 3 175.247 1.191 40 0 ADABHN CCCc1ccc(CN)[nH]1 84426117 167102830 /nfs/dbraw/zinc/10/28/30/167102830.db2.gz IWCNMAPMWWSTPA-UHFFFAOYSA-N 0 3 138.214 1.426 40 0 ADABHN CCCc1ccc(CN)n1CC 226020813 167103911 /nfs/dbraw/zinc/10/39/11/167103911.db2.gz OMEILMSFMFGSPC-UHFFFAOYSA-N 0 3 166.268 1.919 40 0 ADABHN CCCc1ccc(CNCCOC)[nH]1 226020526 167104701 /nfs/dbraw/zinc/10/47/01/167104701.db2.gz SGUPDEFYQCBZMO-UHFFFAOYSA-N 0 3 196.294 1.703 40 0 ADABHN CCCc1ccc(CN)n1C 226020624 167104876 /nfs/dbraw/zinc/10/48/76/167104876.db2.gz LPERVBMTOWSWDC-UHFFFAOYSA-N 0 3 152.241 1.436 40 0 ADABHN CCCc1nc(C)cc(NN)n1 8731067 167109319 /nfs/dbraw/zinc/10/93/19/167109319.db2.gz FBSMZWBWGQEIGV-UHFFFAOYSA-N 0 3 166.228 1.023 40 0 ADABHN CCCn1cc(C2(N)CC2)cn1 96509222 167117283 /nfs/dbraw/zinc/11/72/83/167117283.db2.gz CESMKABIAMJWQR-UHFFFAOYSA-N 0 3 165.240 1.241 40 0 ADABHN CCCn1cc(CNCC)c(C)n1 26545816 167117507 /nfs/dbraw/zinc/11/75/07/167117507.db2.gz UJKBVAVKYQPWOT-UHFFFAOYSA-N 0 3 181.283 1.711 40 0 ADABHN CCCn1cc(CNCC)cn1 26511116 167117974 /nfs/dbraw/zinc/11/79/74/167117974.db2.gz QXADYYCQOMESIR-UHFFFAOYSA-N 0 3 167.256 1.403 40 0 ADABHN CCCn1cc(CN)c(CC)n1 39320180 167118102 /nfs/dbraw/zinc/11/81/02/167118102.db2.gz QXOJRPLCAOXJPQ-UHFFFAOYSA-N 0 3 167.256 1.314 40 0 ADABHN CCCn1c(C)ccc1CN 223745915 167118513 /nfs/dbraw/zinc/11/85/13/167118513.db2.gz WEJMHNLVLYYKAY-UHFFFAOYSA-N 0 3 152.241 1.665 40 0 ADABHN CCCn1cc(CNC2CC2)cn1 12396913 167119053 /nfs/dbraw/zinc/11/90/53/167119053.db2.gz UGKWPPBJDVTSRQ-UHFFFAOYSA-N 0 3 179.267 1.545 40 0 ADABHN CCCn1c(CC)ccc1CN 78405655 167119494 /nfs/dbraw/zinc/11/94/94/167119494.db2.gz JBIBKHLZKGBAJD-UHFFFAOYSA-N 0 3 166.268 1.919 40 0 ADABHN CCCn1cc(CNCCOC)cn1 54720469 167119991 /nfs/dbraw/zinc/11/99/91/167119991.db2.gz ZXNRCGJZBQYPCD-UHFFFAOYSA-N 0 3 197.282 1.029 40 0 ADABHN CCCn1cccc1CN(C)C 225308306 167120845 /nfs/dbraw/zinc/12/08/45/167120845.db2.gz RDCZNZZXSZPXBS-UHFFFAOYSA-N 0 3 166.268 1.960 40 0 ADABHN CCCn1nc(CN)c2ccccc21 70630842 167120920 /nfs/dbraw/zinc/12/09/20/167120920.db2.gz NKZXWLUKDSKCIK-UHFFFAOYSA-N 0 3 189.262 1.905 40 0 ADABHN CCCn1ccc([C@H](C)N)n1 96524121 167121929 /nfs/dbraw/zinc/12/19/29/167121929.db2.gz WTOSAXYKDBCLIV-ZETCQYMHSA-N 0 3 153.229 1.313 40 0 ADABHN CCCn1cccc1CN 49453084 167122064 /nfs/dbraw/zinc/12/20/64/167122064.db2.gz KUDFJIKUQFQJKO-UHFFFAOYSA-N 0 3 138.214 1.357 40 0 ADABHN CCCn1cccc1CNCCOC 45205839 167122583 /nfs/dbraw/zinc/12/25/83/167122583.db2.gz MYDMRRCWOMPWCK-UHFFFAOYSA-N 0 3 196.294 1.634 40 0 ADABHN CCCn1ccc([C@@H](C)N)n1 96524120 167122817 /nfs/dbraw/zinc/12/28/17/167122817.db2.gz WTOSAXYKDBCLIV-SSDOTTSWSA-N 0 3 153.229 1.313 40 0 ADABHN CCCn1nccc1CNCC 69049549 167123143 /nfs/dbraw/zinc/12/31/43/167123143.db2.gz JOYIRCMNHCBENN-UHFFFAOYSA-N 0 3 167.256 1.403 40 0 ADABHN CCCn1nccc1CNCCOC 69049604 167123639 /nfs/dbraw/zinc/12/36/39/167123639.db2.gz IVGYWPXFXGPZOZ-UHFFFAOYSA-N 0 3 197.282 1.029 40 0 ADABHN CCCn1ncc(CN)c1CC 12399002 167123882 /nfs/dbraw/zinc/12/38/82/167123882.db2.gz SQTGEFQKVPLATJ-UHFFFAOYSA-N 0 3 167.256 1.314 40 0 ADABHN CCN(CC)C(=O)C1CCN(C)CC1 1675085 167160819 /nfs/dbraw/zinc/16/08/19/167160819.db2.gz AHNSNPOUOJCUHM-UHFFFAOYSA-N 0 3 198.310 1.197 40 0 ADABHN CCN(CC)C(=O)[C@@H](N)CC(C)C 11961448 167160920 /nfs/dbraw/zinc/16/09/20/167160920.db2.gz GOHANHUTUQJHKC-VIFPVBQESA-N 0 3 186.299 1.228 40 0 ADABHN CCN(CC)C(=O)OCCN(C)C 1671840 167161742 /nfs/dbraw/zinc/16/17/42/167161742.db2.gz KDPYLQAAELTYTI-UHFFFAOYSA-N 0 3 188.271 1.026 40 0 ADABHN CCN(CC)C1=N[C@H](C)CS1 5452972 167162846 /nfs/dbraw/zinc/16/28/46/167162846.db2.gz ZHVHZPHWOGFZEB-SSDOTTSWSA-N 0 3 172.297 1.820 40 0 ADABHN CCN(CC)C1=N[C@@H](C)CS1 5452982 167163541 /nfs/dbraw/zinc/16/35/41/167163541.db2.gz ZHVHZPHWOGFZEB-ZETCQYMHSA-N 0 3 172.297 1.820 40 0 ADABHN CCN(CC)C(=O)[C@H](N)CC(C)C 19472153 167163657 /nfs/dbraw/zinc/16/36/57/167163657.db2.gz GOHANHUTUQJHKC-SECBINFHSA-N 0 3 186.299 1.228 40 0 ADABHN CCN(CC)CCNCc1ccco1 19919228 167167730 /nfs/dbraw/zinc/16/77/30/167167730.db2.gz DUAZCRQFPKEZCW-UHFFFAOYSA-N 0 3 196.294 1.711 40 0 ADABHN CCN(CC)Cc1cc(C)[nH]n1 6693672 167168532 /nfs/dbraw/zinc/16/85/32/167168532.db2.gz YXZFHOVKNUREBW-UHFFFAOYSA-N 0 3 167.256 1.560 40 0 ADABHN CCN(CC)Cc1ccc(CO)o1 22113245 167168961 /nfs/dbraw/zinc/16/89/61/167168961.db2.gz CRHKDRDOMGTZON-UHFFFAOYSA-N 0 3 183.251 1.614 40 0 ADABHN CCN(CC)C[C@H]1NN=C(C)[C@H]1C 5794672 167168981 /nfs/dbraw/zinc/16/89/81/167168981.db2.gz HOXFHTJDJJGMHT-PSASIEDQSA-N 0 3 183.299 1.312 40 0 ADABHN CCN(CC)C[C@H]1CC(C)=NN1 5672180 167169064 /nfs/dbraw/zinc/16/90/64/167169064.db2.gz SPKSIZFXCBAHMI-SECBINFHSA-N 0 3 169.272 1.066 40 0 ADABHN CCN(CC)Cc1cccnc1 1846700 167169131 /nfs/dbraw/zinc/16/91/31/167169131.db2.gz UEUUOSYQIZIXMD-UHFFFAOYSA-N 0 3 164.252 1.923 40 0 ADABHN CCN(CC)C[C@H]1NN=C(C)[C@@H]1C 5794676 167169777 /nfs/dbraw/zinc/16/97/77/167169777.db2.gz HOXFHTJDJJGMHT-WCBMZHEXSA-N 0 3 183.299 1.312 40 0 ADABHN CCN(CC)Cc1ccc(O)c(C)n1 1717740 167170052 /nfs/dbraw/zinc/17/00/52/167170052.db2.gz YHVLPKYVTFOWII-UHFFFAOYSA-N 0 3 194.278 1.937 40 0 ADABHN CCN(CC)C[C@@H]1NN=C(C)[C@@H]1C 5794699 167170849 /nfs/dbraw/zinc/17/08/49/167170849.db2.gz HOXFHTJDJJGMHT-WPRPVWTQSA-N 0 3 183.299 1.312 40 0 ADABHN CCN(CC)Cc1cncc(N)c1 217731128 167170971 /nfs/dbraw/zinc/17/09/71/167170971.db2.gz YABDCAHWRGSOOX-UHFFFAOYSA-N 0 3 179.267 1.506 40 0 ADABHN CCN(CC)C[C@@H]1CC(C)=NN1 5672166 167171267 /nfs/dbraw/zinc/17/12/67/167171267.db2.gz SPKSIZFXCBAHMI-VIFPVBQESA-N 0 3 169.272 1.066 40 0 ADABHN CCN(CC)C[C@@H]1NN=C(C)[C@H]1C 5794696 167171499 /nfs/dbraw/zinc/17/14/99/167171499.db2.gz HOXFHTJDJJGMHT-SCZZXKLOSA-N 0 3 183.299 1.312 40 0 ADABHN CCN(CC)Cc1ccc[nH]1 196099868 167171624 /nfs/dbraw/zinc/17/16/24/167171624.db2.gz CFRIWERXQGMDQP-UHFFFAOYSA-N 0 3 152.241 1.857 40 0 ADABHN CCN(CC)Cc1cccn1C 145521234 167171658 /nfs/dbraw/zinc/17/16/58/167171658.db2.gz TWXIGHIVYYXTJA-UHFFFAOYSA-N 0 3 166.268 1.867 40 0 ADABHN CCN(CC)[C@@](C)(CC)C(=O)OC 22123441 167172571 /nfs/dbraw/zinc/17/25/71/167172571.db2.gz UKABRBNDGSZDAM-JTQLQIEISA-N 0 3 187.283 1.670 40 0 ADABHN CCN(CC)[C@](C)(CC)C(=O)OC 22123445 167173038 /nfs/dbraw/zinc/17/30/38/167173038.db2.gz UKABRBNDGSZDAM-SNVBAGLBSA-N 0 3 187.283 1.670 40 0 ADABHN CCN(CC)c1ccncc1 12958715 167176366 /nfs/dbraw/zinc/17/63/66/167176366.db2.gz ODKLEQPZOCJQMT-UHFFFAOYSA-N 0 3 150.225 1.928 40 0 ADABHN CCN(CCO)Cc1cccc(C)c1 49754640 167187651 /nfs/dbraw/zinc/18/76/51/167187651.db2.gz ZVMXGBZYALMBKX-UHFFFAOYSA-N 0 3 193.290 1.809 40 0 ADABHN CCN(CCO)Cc1cccc(F)c1 49754488 167188030 /nfs/dbraw/zinc/18/80/30/167188030.db2.gz UHLQNXCTZWKBMB-UHFFFAOYSA-N 0 3 197.253 1.640 40 0 ADABHN CCN(CCO)Cc1ccccc1C 49754552 167188184 /nfs/dbraw/zinc/18/81/84/167188184.db2.gz GLSKVYZKMOCUEX-UHFFFAOYSA-N 0 3 193.290 1.809 40 0 ADABHN CCN(CCO)Cc1ccc(F)cc1 49754187 167188338 /nfs/dbraw/zinc/18/83/38/167188338.db2.gz KTTUYLCTXUCHAP-UHFFFAOYSA-N 0 3 197.253 1.640 40 0 ADABHN CCN(CCO)Cc1ccc(C)cc1 49754301 167189621 /nfs/dbraw/zinc/18/96/21/167189621.db2.gz BPXNUVKWZYWTIR-UHFFFAOYSA-N 0 3 193.290 1.809 40 0 ADABHN CCN1CCC(=O)Nc2cnccc21 86158982 167197183 /nfs/dbraw/zinc/19/71/83/167197183.db2.gz IBOYZMZFOQBZOY-UHFFFAOYSA-N 0 3 191.234 1.250 40 0 ADABHN CCN1CCC[C@@H]1c1ccc(N)nc1 72212353 167205824 /nfs/dbraw/zinc/20/58/24/167205824.db2.gz GKFGAJAFHJZIGP-SNVBAGLBSA-N 0 3 191.278 1.821 40 0 ADABHN CCN1CCC[C@H]1c1ccnc(N)n1 72361081 167206463 /nfs/dbraw/zinc/20/64/63/167206463.db2.gz OCSGJLXQLDNGPN-VIFPVBQESA-N 0 3 192.266 1.216 40 0 ADABHN CCN1CCC[C@H]1c1cccnc1N 72212410 167206511 /nfs/dbraw/zinc/20/65/11/167206511.db2.gz NRERQULMBXJHAV-JTQLQIEISA-N 0 3 191.278 1.821 40 0 ADABHN CCN1CCC[C@H]1c1cc(CO)[nH]n1 72361073 167208435 /nfs/dbraw/zinc/20/84/35/167208435.db2.gz JKZBDLJZNDTAMC-JTQLQIEISA-N 0 3 195.266 1.059 40 0 ADABHN CCN1CCC[C@@H]1c1cc(CO)[nH]n1 72361072 167208463 /nfs/dbraw/zinc/20/84/63/167208463.db2.gz JKZBDLJZNDTAMC-SNVBAGLBSA-N 0 3 195.266 1.059 40 0 ADABHN CCN1CCC[C@H]1c1ccc(N)nc1 72212354 167208523 /nfs/dbraw/zinc/20/85/23/167208523.db2.gz GKFGAJAFHJZIGP-JTQLQIEISA-N 0 3 191.278 1.821 40 0 ADABHN CCN1CCC[C@@H]1c1ccnc(N)n1 72361080 167210613 /nfs/dbraw/zinc/21/06/13/167210613.db2.gz OCSGJLXQLDNGPN-SECBINFHSA-N 0 3 192.266 1.216 40 0 ADABHN CCN1CCN[C@H](c2cccs2)C1 56894900 167212306 /nfs/dbraw/zinc/21/23/06/167212306.db2.gz VPGQBHKVMNMYDZ-VIFPVBQESA-N 0 3 196.319 1.714 40 0 ADABHN CCN1CCN[C@@H](c2cccs2)C1 56894902 167213126 /nfs/dbraw/zinc/21/31/26/167213126.db2.gz VPGQBHKVMNMYDZ-SECBINFHSA-N 0 3 196.319 1.714 40 0 ADABHN CCN1CCN[C@@H](c2ccccc2)C1 56894754 167214770 /nfs/dbraw/zinc/21/47/70/167214770.db2.gz ZXXIJMDIMFENGA-GFCCVEGCSA-N 0 3 190.290 1.653 40 0 ADABHN CCN1CCN[C@H](c2ccccc2)C1 56894752 167214890 /nfs/dbraw/zinc/21/48/90/167214890.db2.gz ZXXIJMDIMFENGA-LBPRGKRZSA-N 0 3 190.290 1.653 40 0 ADABHN CCN1CC[C@@H]2CCCN[C@H]21 217535193 167219357 /nfs/dbraw/zinc/21/93/57/167219357.db2.gz GPDBKVYPJCIPFI-IUCAKERBSA-N 0 3 154.257 1.038 40 0 ADABHN CCN1CCc2cc(N)ccc2C1 82789875 167222284 /nfs/dbraw/zinc/22/22/84/167222284.db2.gz RAOONZCYENEBBT-UHFFFAOYSA-N 0 3 176.263 1.647 40 0 ADABHN CCN1CCc2nc(N)sc2CC1 5422406 167222315 /nfs/dbraw/zinc/22/23/15/167222315.db2.gz RCHRZZVXKQKIQH-UHFFFAOYSA-N 0 3 197.307 1.146 40 0 ADABHN CCN1CC[C@H]2CCCN[C@H]21 217535267 167223981 /nfs/dbraw/zinc/22/39/81/167223981.db2.gz GPDBKVYPJCIPFI-BDAKNGLRSA-N 0 3 154.257 1.038 40 0 ADABHN CCNC(=O)C[C@H](N)c1ccccc1 19518990 167237640 /nfs/dbraw/zinc/23/76/40/167237640.db2.gz RCZAEIJWDPQZBU-JTQLQIEISA-N 0 3 192.262 1.213 40 0 ADABHN CCNC(=O)C[C@@H](N)c1ccccc1 19518989 167238361 /nfs/dbraw/zinc/23/83/61/167238361.db2.gz RCZAEIJWDPQZBU-SNVBAGLBSA-N 0 3 192.262 1.213 40 0 ADABHN CCNC(=O)OCCN(CC)CC 1569173 167247187 /nfs/dbraw/zinc/24/71/87/167247187.db2.gz RUENJKTUESTWJT-UHFFFAOYSA-N 0 3 188.271 1.074 40 0 ADABHN CCNC1=NC(C)(C)CS1 6438738 167257791 /nfs/dbraw/zinc/25/77/91/167257791.db2.gz NTYDGEGYFZPLRA-UHFFFAOYSA-N 0 3 158.270 1.477 40 0 ADABHN CCNCC(=O)C(C)(C)C 34060426 167259224 /nfs/dbraw/zinc/25/92/24/167259224.db2.gz MFPKIYFFFMQICR-UHFFFAOYSA-N 0 3 143.230 1.211 40 0 ADABHN CCNCc1c(C)cnn1CC 256050456 167273422 /nfs/dbraw/zinc/27/34/22/167273422.db2.gz FBPHRZABROEPHK-UHFFFAOYSA-N 0 3 167.256 1.321 40 0 ADABHN CCNCc1c(C)nn(CC)c1F 256052946 167275093 /nfs/dbraw/zinc/27/50/93/167275093.db2.gz PHKFSRRUZJJSEA-UHFFFAOYSA-N 0 3 185.246 1.460 40 0 ADABHN CCNCc1ccc(F)s1 256054611 167275172 /nfs/dbraw/zinc/27/51/72/167275172.db2.gz WZTFCCRJFJOFKB-UHFFFAOYSA-N 0 3 159.229 1.997 40 0 ADABHN CCNCc1ccnn1CC(C)C 70631673 167276290 /nfs/dbraw/zinc/27/62/90/167276290.db2.gz ZJUIXPLHIJXFHJ-UHFFFAOYSA-N 0 3 181.283 1.649 40 0 ADABHN CCNCc1cn(C(C)C)nc1C 26545827 167276649 /nfs/dbraw/zinc/27/66/49/167276649.db2.gz OJHHPRGXAZPJJU-UHFFFAOYSA-N 0 3 181.283 1.882 40 0 ADABHN CCNCc1nc(C)c(C)[nH]1 44651812 167276963 /nfs/dbraw/zinc/27/69/63/167276963.db2.gz QCKZVPDEWQBQDX-UHFFFAOYSA-N 0 3 153.229 1.136 40 0 ADABHN CCNCc1ccnn1C(C)C 256051789 167276982 /nfs/dbraw/zinc/27/69/82/167276982.db2.gz KMTUYPDATWQCEI-UHFFFAOYSA-N 0 3 167.256 1.574 40 0 ADABHN CCNCc1ccnn1[C@@H](C)CC 256051475 167277742 /nfs/dbraw/zinc/27/77/42/167277742.db2.gz JHHOXJQAKDHUGL-VIFPVBQESA-N 0 3 181.283 1.964 40 0 ADABHN CCNCc1nc2cc(C)ccc2[nH]1 22122035 167277782 /nfs/dbraw/zinc/27/77/82/167277782.db2.gz IEYSSIISJMQLAB-UHFFFAOYSA-N 0 3 189.262 1.981 40 0 ADABHN CCNCc1nc2ccc(C)cc2[nH]1 22122035 167277784 /nfs/dbraw/zinc/27/77/84/167277784.db2.gz IEYSSIISJMQLAB-UHFFFAOYSA-N 0 3 189.262 1.981 40 0 ADABHN CCNCc1nc2ccccc2[nH]1 19894617 167277963 /nfs/dbraw/zinc/27/79/63/167277963.db2.gz NRTRCWAOYNTJAL-UHFFFAOYSA-N 0 3 175.235 1.672 40 0 ADABHN CCNCc1nc(C)c(C)s1 45205763 167278014 /nfs/dbraw/zinc/27/80/14/167278014.db2.gz NXTHUSUWKMWMOR-UHFFFAOYSA-N 0 3 170.281 1.869 40 0 ADABHN CCNCc1cnc(SC)nc1 62717215 167278027 /nfs/dbraw/zinc/27/80/27/167278027.db2.gz NJGKCKHHVJBGTM-UHFFFAOYSA-N 0 3 183.280 1.308 40 0 ADABHN CCNCc1cnc(NCC)nc1 62717532 167278108 /nfs/dbraw/zinc/27/81/08/167278108.db2.gz KPPVQIDAFOLGFZ-UHFFFAOYSA-N 0 3 180.255 1.018 40 0 ADABHN CCNCc1cnn(CC)c1F 256050537 167278179 /nfs/dbraw/zinc/27/81/79/167278179.db2.gz FJVRMPWXTFCUGH-UHFFFAOYSA-N 0 3 171.219 1.152 40 0 ADABHN CCNCc1cnc(SCC)nc1 62717297 167278239 /nfs/dbraw/zinc/27/82/39/167278239.db2.gz INOQPVWMIMNEDO-UHFFFAOYSA-N 0 3 197.307 1.698 40 0 ADABHN CCNCc1ccnn1[C@H](C)CC 256051474 167278322 /nfs/dbraw/zinc/27/83/22/167278322.db2.gz JHHOXJQAKDHUGL-SECBINFHSA-N 0 3 181.283 1.964 40 0 ADABHN CCNCc1cnn2ccc(C)cc12 96509166 167278355 /nfs/dbraw/zinc/27/83/55/167278355.db2.gz AKTOXXFEUZMDCO-UHFFFAOYSA-N 0 3 189.262 1.752 40 0 ADABHN CCNCc1cnn(CC(F)F)c1 54719253 167278526 /nfs/dbraw/zinc/27/85/26/167278526.db2.gz PWSPTUGWOFAOEZ-UHFFFAOYSA-N 0 3 189.209 1.258 40 0 ADABHN CCNCc1cnn(C(C)C)c1C 26545831 167278594 /nfs/dbraw/zinc/27/85/94/167278594.db2.gz QDWVSDPKTYADQZ-UHFFFAOYSA-N 0 3 181.283 1.882 40 0 ADABHN CCNCc1cnn(CC(C)C)c1 40932485 167278604 /nfs/dbraw/zinc/27/86/04/167278604.db2.gz ILLXRBLCRJMSMY-UHFFFAOYSA-N 0 3 181.283 1.649 40 0 ADABHN CCNCc1ccnn1C(F)F 256050870 167278725 /nfs/dbraw/zinc/27/87/25/167278725.db2.gz GUTITUVMZPBXCE-UHFFFAOYSA-N 0 3 175.182 1.388 40 0 ADABHN CCNCc1ccn(CC)n1 70631899 167279032 /nfs/dbraw/zinc/27/90/32/167279032.db2.gz YFFLOIUFNVUYIO-UHFFFAOYSA-N 0 3 153.229 1.013 40 0 ADABHN CCNCc1cnc(NC(C)C)nc1 62717614 167279059 /nfs/dbraw/zinc/27/90/59/167279059.db2.gz CWAQIACWNDVIMC-UHFFFAOYSA-N 0 3 194.282 1.406 40 0 ADABHN CCNCc1ccnn1CC 69049543 167279186 /nfs/dbraw/zinc/27/91/86/167279186.db2.gz WVGZSVNOHHJJKY-UHFFFAOYSA-N 0 3 153.229 1.013 40 0 ADABHN CCNc1c(F)cccc1CN 82633236 167307650 /nfs/dbraw/zinc/30/76/50/167307650.db2.gz MCKGUFLXVRDGRW-UHFFFAOYSA-N 0 3 168.215 1.716 40 0 ADABHN CCNc1cccc(N)n1 82707700 167310536 /nfs/dbraw/zinc/31/05/36/167310536.db2.gz FOOSOMFTVJALBG-UHFFFAOYSA-N 0 3 137.186 1.096 40 0 ADABHN CCN1CCC[C@@H]1c1cccnc1N 72212409 167208731 /nfs/dbraw/zinc/20/87/31/167208731.db2.gz NRERQULMBXJHAV-SNVBAGLBSA-N 0 3 191.278 1.821 40 0 ADABHN CCNc1nc(C)c(N)c(NCC)n1 330504 167312439 /nfs/dbraw/zinc/31/24/39/167312439.db2.gz PZUQXJRSPYQDCE-UHFFFAOYSA-N 0 3 195.270 1.231 40 0 ADABHN CCNc1ncc(CNC(C)C)cn1 62717558 167313307 /nfs/dbraw/zinc/31/33/07/167313307.db2.gz TYWYYQUMOAAFMV-UHFFFAOYSA-N 0 3 194.282 1.406 40 0 ADABHN CCNc1ncc(CNC2CC2)cn1 62717550 167314441 /nfs/dbraw/zinc/31/44/41/167314441.db2.gz UMZRPPRYNYUXTK-UHFFFAOYSA-N 0 3 192.266 1.160 40 0 ADABHN CCOC(=N)N1CCCCC1 4783437 167318629 /nfs/dbraw/zinc/31/86/29/167318629.db2.gz FFCFTYZBHRAEAA-UHFFFAOYSA-N 0 3 156.229 1.444 40 0 ADABHN CCOC(=O)/C=C\c1cnccc1N 12359547 167322130 /nfs/dbraw/zinc/32/21/30/167322130.db2.gz LYGPATUMODNSAM-ARJAWSKDSA-N 0 3 192.218 1.240 40 0 ADABHN CCOC(=O)C1(C)CCN(C)CC1 85210667 167324652 /nfs/dbraw/zinc/32/46/52/167324652.db2.gz NJWOTEINRCWFRZ-UHFFFAOYSA-N 0 3 185.267 1.281 40 0 ADABHN CCOC(=O)CCN1CC=CCC1 1581086 167329780 /nfs/dbraw/zinc/32/97/80/167329780.db2.gz BHQMWVVXYAUIRH-UHFFFAOYSA-N 0 3 183.251 1.202 40 0 ADABHN CCOC(=O)O[C@H]1CN2CCC1CC2 2016994 167344911 /nfs/dbraw/zinc/34/49/11/167344911.db2.gz AEHHEWLGTKWBQI-VIFPVBQESA-N 0 3 199.250 1.254 40 0 ADABHN CCOC(=O)O[C@@H]1CN2CCC1CC2 2016995 167346285 /nfs/dbraw/zinc/34/62/85/167346285.db2.gz AEHHEWLGTKWBQI-SECBINFHSA-N 0 3 199.250 1.254 40 0 ADABHN CCOC(=O)[C@@H]1CCCN(C)[C@H]1C 242687460 167352280 /nfs/dbraw/zinc/35/22/80/167352280.db2.gz UGUPQQZGDKKUFB-DTWKUNHWSA-N 0 3 185.267 1.280 40 0 ADABHN CCOC(=O)[C@H]1CCCN(C)[C@H]1C 242687461 167361464 /nfs/dbraw/zinc/36/14/64/167361464.db2.gz UGUPQQZGDKKUFB-IUCAKERBSA-N 0 3 185.267 1.280 40 0 ADABHN CCOC(=O)c1cc(CN)cnc1C 96529551 167368293 /nfs/dbraw/zinc/36/82/93/167368293.db2.gz JCKRGNAOKQDIIE-UHFFFAOYSA-N 0 3 194.234 1.025 40 0 ADABHN CCOC(=O)c1csc(CN)c1 89229047 167376313 /nfs/dbraw/zinc/37/63/13/167376313.db2.gz SHZGRQAZWXJRKY-UHFFFAOYSA-N 0 3 185.248 1.384 40 0 ADABHN CCOCCNCc1cccn1C 50595193 167387331 /nfs/dbraw/zinc/38/73/31/167387331.db2.gz JRESGSRANJLQIM-UHFFFAOYSA-N 0 3 182.267 1.151 40 0 ADABHN CCOCCNCc1cncs1 54770553 167389960 /nfs/dbraw/zinc/38/99/60/167389960.db2.gz WWTJKNIYDAJZDP-UHFFFAOYSA-N 0 3 186.280 1.269 40 0 ADABHN CCOCCN[C@H](C)c1cnn(C)c1 44496041 167392249 /nfs/dbraw/zinc/39/22/49/167392249.db2.gz LPWXYMMHFJCBOZ-SECBINFHSA-N 0 3 197.282 1.107 40 0 ADABHN CCOCCN[C@@H](C)c1cnn(C)c1 44496040 167392694 /nfs/dbraw/zinc/39/26/94/167392694.db2.gz LPWXYMMHFJCBOZ-VIFPVBQESA-N 0 3 197.282 1.107 40 0 ADABHN CCOC[C@H]1NCCc2sccc21 96526584 167397083 /nfs/dbraw/zinc/39/70/83/167397083.db2.gz WKDOFNCHMIVVEQ-SECBINFHSA-N 0 3 197.303 1.971 40 0 ADABHN CCOC[C@@H]1NCCc2sccc21 96526586 167397860 /nfs/dbraw/zinc/39/78/60/167397860.db2.gz WKDOFNCHMIVVEQ-VIFPVBQESA-N 0 3 197.303 1.971 40 0 ADABHN CCO[C@@H](CN)c1cccc(OC)c1 43029178 167402628 /nfs/dbraw/zinc/40/26/28/167402628.db2.gz MZYKODQKQQGHBI-NSHDSACASA-N 0 3 195.262 1.732 40 0 ADABHN CCO[C@H](C)c1nc(CN)cs1 70649338 167405988 /nfs/dbraw/zinc/40/59/88/167405988.db2.gz MDOHPZFUPMVPMQ-ZCFIWIBFSA-N 0 3 186.280 1.699 40 0 ADABHN CC[C@@H](C)n1cccc1CN 82631885 167499933 /nfs/dbraw/zinc/49/99/33/167499933.db2.gz FLVRCYPIQCEQLZ-MRVPVSSYSA-N 0 3 152.241 1.918 40 0 ADABHN CC[C@@](C)(C(=O)OC)N1CCCC1 22123452 167573450 /nfs/dbraw/zinc/57/34/50/167573450.db2.gz CELCVNPOVZFJDE-JTQLQIEISA-N 0 3 185.267 1.424 40 0 ADABHN CC[C@H](C)[C@@H](N)C(=O)N1CCCCC1 19430463 167625107 /nfs/dbraw/zinc/62/51/07/167625107.db2.gz CGPFEPGLMSJJPP-VHSXEESVSA-N 0 3 198.310 1.372 40 0 ADABHN CC[C@H](CO)N[C@@H](C)c1ccncc1 20194975 167648079 /nfs/dbraw/zinc/64/80/79/167648079.db2.gz CIWAWCZZGYOOJU-GXSJLCMTSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@H](N)c1nc2ccccc2n1C 19735069 167660568 /nfs/dbraw/zinc/66/05/68/167660568.db2.gz VWHFLHBKIBPNJO-QMMMGPOBSA-N 0 3 189.262 1.983 40 0 ADABHN CCc1ccc([C@@H](O)CN)s1 55027134 167742124 /nfs/dbraw/zinc/74/21/24/167742124.db2.gz IIGAIKUTHZRAMP-ZETCQYMHSA-N 0 3 171.265 1.303 40 0 ADABHN CCn1ccc(CNCCCOC)n1 256053464 167801821 /nfs/dbraw/zinc/80/18/21/167801821.db2.gz ROGZARCQBIHYEY-UHFFFAOYSA-N 0 3 197.282 1.029 40 0 ADABHN CN(C)CCC(=O)c1ccsc1 34161401 167831489 /nfs/dbraw/zinc/83/14/89/167831489.db2.gz DYYOWHYLIHNOQQ-UHFFFAOYSA-N 0 3 183.276 1.883 40 0 in-vitro ADABHN CN(C)[C@H](CO)c1ccc(F)cc1 41202286 167852741 /nfs/dbraw/zinc/85/27/41/167852741.db2.gz BGPYGDDJANPCPD-SNVBAGLBSA-N 0 3 183.226 1.421 40 0 ADABHN CNCC(=O)N[C@H](C)c1ccccc1 19802455 167985851 /nfs/dbraw/zinc/98/58/51/167985851.db2.gz BLPSYJARWSOKDD-SECBINFHSA-N 0 3 192.262 1.083 40 0 ADABHN CNCC(=O)Nc1ccc(C)c(C)c1 19422822 167988758 /nfs/dbraw/zinc/98/87/58/167988758.db2.gz RIZHOLWTYZKPNN-UHFFFAOYSA-N 0 3 192.262 1.461 40 0 ADABHN CNC[C@@H]1CC(C(C)C)=NO1 35655724 168006879 /nfs/dbraw/zinc/00/68/79/168006879.db2.gz ODSMLVXEBARSSJ-ZETCQYMHSA-N 0 3 156.229 1.007 40 0 ADABHN CNC[C@H]1CC(C(C)C)=NO1 35655725 168012730 /nfs/dbraw/zinc/01/27/30/168012730.db2.gz ODSMLVXEBARSSJ-SSDOTTSWSA-N 0 3 156.229 1.007 40 0 ADABHN CNCc1cc(-c2ccco2)n(C)n1 72226274 168015571 /nfs/dbraw/zinc/01/55/71/168015571.db2.gz VMMCLJMUZRRAHN-UHFFFAOYSA-N 0 3 191.234 1.400 40 0 ADABHN CNCc1cc(Cl)co1 85393701 168015636 /nfs/dbraw/zinc/01/56/36/168015636.db2.gz OQUFRTJOGWMZPL-UHFFFAOYSA-N 0 3 145.589 1.652 40 0 ADABHN CNCc1cc(C2CC2)nn1C 72209730 168016616 /nfs/dbraw/zinc/01/66/16/168016616.db2.gz BAYMCSQGRXPQAC-UHFFFAOYSA-N 0 3 165.240 1.017 40 0 ADABHN CNCc1cc(C(C)C)nn1C 72209731 168016750 /nfs/dbraw/zinc/01/67/50/168016750.db2.gz IKDAKYIVLQXSSO-UHFFFAOYSA-N 0 3 167.256 1.263 40 0 ADABHN CNCc1cc(-c2ccco2)nn1C 72226272 168017115 /nfs/dbraw/zinc/01/71/15/168017115.db2.gz ZLSRDZCPGCCVCD-UHFFFAOYSA-N 0 3 191.234 1.400 40 0 ADABHN CNCc1cc(C2CC2)n(C)n1 72209724 168017158 /nfs/dbraw/zinc/01/71/58/168017158.db2.gz DZIQQNCAVXCORX-UHFFFAOYSA-N 0 3 165.240 1.017 40 0 ADABHN CNCc1cccc(C(=O)N(C)C)c1 40539068 168017465 /nfs/dbraw/zinc/01/74/65/168017465.db2.gz PEXYWBODRPIJKD-UHFFFAOYSA-N 0 3 192.262 1.108 40 0 ADABHN CNCc1ccc(OC)nc1C 72224032 168018042 /nfs/dbraw/zinc/01/80/42/168018042.db2.gz MHZLBXNZYQKVCY-UHFFFAOYSA-N 0 3 166.224 1.118 40 0 ADABHN CNCc1cccc(C)c1OC 82403401 168018128 /nfs/dbraw/zinc/01/81/28/168018128.db2.gz WZPWFOAUFPTNRL-UHFFFAOYSA-N 0 3 165.236 1.723 40 0 ADABHN CNCc1ccc(Cl)nc1C 72225919 168018940 /nfs/dbraw/zinc/01/89/40/168018940.db2.gz FSCLTGSSMBHNJI-UHFFFAOYSA-N 0 3 170.643 1.763 40 0 ADABHN CNCc1ccc(SC)nc1C 72224084 168018972 /nfs/dbraw/zinc/01/89/72/168018972.db2.gz KSGYWMNMUFJBRM-UHFFFAOYSA-N 0 3 182.292 1.831 40 0 ADABHN C[NH2+]Cc1ccc([O-])c2ncccc12 82722104 168019112 /nfs/dbraw/zinc/01/91/12/168019112.db2.gz PQUHUDWPAHSIPO-UHFFFAOYSA-N 0 3 188.230 1.660 40 0 ADABHN CNCc1ccc(SC)nc1 72225096 168019294 /nfs/dbraw/zinc/01/92/94/168019294.db2.gz JZQLGDLFQPQPSN-UHFFFAOYSA-N 0 3 168.265 1.523 40 0 ADABHN CNCc1cn2cc(C)ccc2n1 5941761 168019446 /nfs/dbraw/zinc/01/94/46/168019446.db2.gz IDKCMONOBGUDEA-UHFFFAOYSA-N 0 3 175.235 1.362 40 0 ADABHN CNCc1cnc(SC)cc1C 72223042 168019556 /nfs/dbraw/zinc/01/95/56/168019556.db2.gz VKELSWQAZDBHGX-UHFFFAOYSA-N 0 3 182.292 1.831 40 0 ADABHN CNCc1cn2c(C)cccc2n1 5941788 168019658 /nfs/dbraw/zinc/01/96/58/168019658.db2.gz KZQKXYYMQDYMRT-UHFFFAOYSA-N 0 3 175.235 1.362 40 0 ADABHN CNCc1cnc(Cl)cc1C 72225896 168019744 /nfs/dbraw/zinc/01/97/44/168019744.db2.gz PFWKXGSRBZVSRB-UHFFFAOYSA-N 0 3 170.643 1.763 40 0 ADABHN CNCc1ccn(CC(F)(F)F)n1 72209726 168019822 /nfs/dbraw/zinc/01/98/22/168019822.db2.gz ZDOIMXDPVCXUSB-UHFFFAOYSA-N 0 3 193.172 1.165 40 0 ADABHN CNCc1cn2ccc(C)cc2n1 5941864 168019835 /nfs/dbraw/zinc/01/98/35/168019835.db2.gz FNEFJAHQRCNWDU-UHFFFAOYSA-N 0 3 175.235 1.362 40 0 in-vitro ADABHN CNCc1cnc2sc(C)cn12 82874352 168019945 /nfs/dbraw/zinc/01/99/45/168019945.db2.gz GNXNADVVGYRGBY-UHFFFAOYSA-N 0 3 181.264 1.424 40 0 ADABHN CNCc1cnc(C(C)C)nc1 54855490 168019994 /nfs/dbraw/zinc/01/99/94/168019994.db2.gz OLAUAOOYNKSVGS-UHFFFAOYSA-N 0 3 165.240 1.319 40 0 in-vitro ADABHN CNCc1cnc(OC)c(C)c1 72221951 168020003 /nfs/dbraw/zinc/02/00/03/168020003.db2.gz SRUJGDBIZKVTLN-UHFFFAOYSA-N 0 3 166.224 1.118 40 0 ADABHN CNCc1cn(C)nc1C(C)(C)C 11920338 168020115 /nfs/dbraw/zinc/02/01/15/168020115.db2.gz IWYQKKITOREYFX-UHFFFAOYSA-N 0 3 181.283 1.437 40 0 ADABHN CNCc1cnc(C(C)C)s1 26893278 168020626 /nfs/dbraw/zinc/02/06/26/168020626.db2.gz AXEPKLPPWGHQAA-UHFFFAOYSA-N 0 3 170.281 1.986 40 0 ADABHN CNCc1cnc(SC)c(C)c1 72222003 168020677 /nfs/dbraw/zinc/02/06/77/168020677.db2.gz CLZUXELXSHMSSK-UHFFFAOYSA-N 0 3 182.292 1.831 40 0 ADABHN CNCc1cn2cccc(C)c2n1 5941854 168020691 /nfs/dbraw/zinc/02/06/91/168020691.db2.gz ZJVXWDPSFLNLAN-UHFFFAOYSA-N 0 3 175.235 1.362 40 0 in-vitro ADABHN CNCc1ccnn1C1CCCC1 72209734 168020927 /nfs/dbraw/zinc/02/09/27/168020927.db2.gz HCXMXLAGNDNNOB-UHFFFAOYSA-N 0 3 179.267 1.718 40 0 ADABHN CNCc1cn2cc(Cl)ccc2n1 13136212 168020939 /nfs/dbraw/zinc/02/09/39/168020939.db2.gz UOZTVRXSIYUKPH-UHFFFAOYSA-N 0 3 195.653 1.707 40 0 in-vitro ADABHN CNCc1cnc(OC)cc1C 72222990 168021058 /nfs/dbraw/zinc/02/10/58/168021058.db2.gz DLTZHVUNGPHZRS-UHFFFAOYSA-N 0 3 166.224 1.118 40 0 ADABHN CNCc1ccnn1C(C)C 26547004 168021075 /nfs/dbraw/zinc/02/10/75/168021075.db2.gz LZFGJJGQTYDZAP-UHFFFAOYSA-N 0 3 153.229 1.183 40 0 ADABHN CNCc1cnc(NC(C)C)nc1 62717613 168021135 /nfs/dbraw/zinc/02/11/35/168021135.db2.gz SIUNMGPOTJANOS-UHFFFAOYSA-N 0 3 180.255 1.016 40 0 ADABHN CNCc1cccnc1N1CCCC1 4277397 168021153 /nfs/dbraw/zinc/02/11/53/168021153.db2.gz FZYYBTAASUJTRI-UHFFFAOYSA-N 0 3 191.278 1.401 40 0 ADABHN CNCc1ccnn1CC(F)(F)F 72209737 168021172 /nfs/dbraw/zinc/02/11/72/168021172.db2.gz FITXUHUGDVQZGQ-UHFFFAOYSA-N 0 3 193.172 1.165 40 0 ADABHN CNCc1cnc(Cl)c(C)c1 72225873 168021215 /nfs/dbraw/zinc/02/12/15/168021215.db2.gz HVHGJFAKSYRAIP-UHFFFAOYSA-N 0 3 170.643 1.763 40 0 ADABHN CNCc1ccn(C(C)C)n1 26547119 168021283 /nfs/dbraw/zinc/02/12/83/168021283.db2.gz OQCLYUQGVQFDPC-UHFFFAOYSA-N 0 3 153.229 1.183 40 0 ADABHN CNCc1cccc2c1OCCO2 36167344 168021298 /nfs/dbraw/zinc/02/12/98/168021298.db2.gz LVASACYLEGBZKF-UHFFFAOYSA-N 0 3 179.219 1.177 40 0 ADABHN CNCc1cnn(CC2CC2)c1 54719183 168021586 /nfs/dbraw/zinc/02/15/86/168021586.db2.gz ZWRINYGBJDXCDQ-UHFFFAOYSA-N 0 3 165.240 1.013 40 0 ADABHN CNCc1cnn2ccc(C)cc12 96509195 168023036 /nfs/dbraw/zinc/02/30/36/168023036.db2.gz AZAZMNGXUZQMBV-UHFFFAOYSA-N 0 3 175.235 1.362 40 0 ADABHN CNCc1nccc2ccccc12 43512597 168023791 /nfs/dbraw/zinc/02/37/91/168023791.db2.gz YNPPUPMDRRQNCU-UHFFFAOYSA-N 0 3 172.231 1.954 40 0 ADABHN CNCc1cnn(CC2CC(C)C2)c1 96509161 168024276 /nfs/dbraw/zinc/02/42/76/168024276.db2.gz MPHQJXJRAXSUAP-UHFFFAOYSA-N 0 3 193.294 1.649 40 0 ADABHN CNPCc1ccccc1 1691054 168027142 /nfs/dbraw/zinc/02/71/42/168027142.db2.gz CAUZLKKHSSHDAF-UHFFFAOYSA-N 0 3 153.165 2.000 40 0 ADABHN CNCc1sccc1OC 34936265 168027204 /nfs/dbraw/zinc/02/72/04/168027204.db2.gz HDALHOAZSOWZLX-UHFFFAOYSA-N 0 3 157.238 1.476 40 0 in-vitro ADABHN CN[C@@H](C)C(=O)c1cccc(C)c1 65743370 168030147 /nfs/dbraw/zinc/03/01/47/168030147.db2.gz QDNXSIYWHYGMCD-VIFPVBQESA-N 0 3 177.247 1.786 40 0 in-vitro ADABHN CN[C@@H](C)C(=O)c1ccccc1C 65743368 168030370 /nfs/dbraw/zinc/03/03/70/168030370.db2.gz PRGXFAWAMOFULD-VIFPVBQESA-N 0 3 177.247 1.786 40 0 in-vitro ADABHN CN[C@@H](CO)c1cccs1 41167404 168036019 /nfs/dbraw/zinc/03/60/19/168036019.db2.gz HKRLITZJRQTPIC-LURJTMIESA-N 0 3 157.238 1.001 40 0 ADABHN CN[C@@H](COC)c1ccc(OC)cc1 42325769 168036251 /nfs/dbraw/zinc/03/62/51/168036251.db2.gz MFAMSKYZFBNUNN-NSHDSACASA-N 0 3 195.262 1.602 40 0 in-vitro ADABHN CN[C@@H](CN)c1ccccc1F 50269908 168036742 /nfs/dbraw/zinc/03/67/42/168036742.db2.gz QLJQXYUCKQSSQK-VIFPVBQESA-N 0 3 168.215 1.045 40 0 ADABHN CN[C@@H](CO)c1cccc(Cl)c1 38121265 168036811 /nfs/dbraw/zinc/03/68/11/168036811.db2.gz CHEPJWDDXNOACQ-VIFPVBQESA-N 0 3 185.654 1.593 40 0 ADABHN CN[C@@H](CN)c1ccc(F)cc1F 50269880 168036898 /nfs/dbraw/zinc/03/68/98/168036898.db2.gz ZFVRCXRJCONKFF-VIFPVBQESA-N 0 3 186.205 1.184 40 0 ADABHN CN[C@@H](CO)c1ccc(C)s1 41677358 168037327 /nfs/dbraw/zinc/03/73/27/168037327.db2.gz KOENPDDSJGMTCQ-ZETCQYMHSA-N 0 3 171.265 1.309 40 0 ADABHN CN[C@@H](CC(C)C)C(C)=O 39069299 168037330 /nfs/dbraw/zinc/03/73/30/168037330.db2.gz QYNXOJVUBSGDEY-QMMMGPOBSA-N 0 3 143.230 1.210 40 0 ADABHN CN[C@@H](CO)c1ccc(F)c(F)c1 38121217 168037396 /nfs/dbraw/zinc/03/73/96/168037396.db2.gz CVDVWPDOOIEPEA-VIFPVBQESA-N 0 3 187.189 1.218 40 0 ADABHN CN[C@@H](CO)c1cccc(C)c1 38121208 168037527 /nfs/dbraw/zinc/03/75/27/168037527.db2.gz KWQBQKSCFIFUMN-JTQLQIEISA-N 0 3 165.236 1.248 40 0 ADABHN CN[C@@H](CO)c1ccc(C)cc1 38121274 168037634 /nfs/dbraw/zinc/03/76/34/168037634.db2.gz DZMFJBJWYCXBCT-JTQLQIEISA-N 0 3 165.236 1.248 40 0 ADABHN CN[C@@H](CO)c1cc(C)ccc1C 49671142 168037699 /nfs/dbraw/zinc/03/76/99/168037699.db2.gz UHMYHZGCCWORAV-NSHDSACASA-N 0 3 179.263 1.556 40 0 ADABHN CN[C@@H](CO)c1ccccc1Cl 38121301 168037794 /nfs/dbraw/zinc/03/77/94/168037794.db2.gz IFRZIQDSDXXFMS-VIFPVBQESA-N 0 3 185.654 1.593 40 0 ADABHN CN[C@@H](CO)c1ccccc1F 38121331 168037841 /nfs/dbraw/zinc/03/78/41/168037841.db2.gz SWODJQHWLVPOPX-VIFPVBQESA-N 0 3 169.199 1.079 40 0 ADABHN CN[C@@H](CN)c1cc(F)ccc1F 50269976 168037860 /nfs/dbraw/zinc/03/78/60/168037860.db2.gz ZPQZEYGTNOHXKM-VIFPVBQESA-N 0 3 186.205 1.184 40 0 ADABHN CN[C@@H](CO)c1ccc(F)cc1 38121281 168037953 /nfs/dbraw/zinc/03/79/53/168037953.db2.gz JTHNQVYPLKKNRQ-VIFPVBQESA-N 0 3 169.199 1.079 40 0 ADABHN CN[C@@H]1CCc2c1cnn2CC(C)C 95098093 168042604 /nfs/dbraw/zinc/04/26/04/168042604.db2.gz GWICYCNECZLKKH-SNVBAGLBSA-N 0 3 193.294 1.746 40 0 ADABHN CN[C@@](C)(CO)c1ccccc1Cl 38121066 168045456 /nfs/dbraw/zinc/04/54/56/168045456.db2.gz QDERSRKNJSZMCQ-JTQLQIEISA-N 0 3 199.681 1.767 40 0 ADABHN CN[C@@](C)(CO)c1cccs1 70453234 168045696 /nfs/dbraw/zinc/04/56/96/168045696.db2.gz VSHRSXJWDXSRCS-QMMMGPOBSA-N 0 3 171.265 1.175 40 0 ADABHN CN[C@H](C)C(=O)c1ccccc1C 65743367 168048705 /nfs/dbraw/zinc/04/87/05/168048705.db2.gz PRGXFAWAMOFULD-SECBINFHSA-N 0 3 177.247 1.786 40 0 in-vitro ADABHN CN[C@H](C)C(=O)c1cccc(C)c1 65743369 168049518 /nfs/dbraw/zinc/04/95/18/168049518.db2.gz QDNXSIYWHYGMCD-SECBINFHSA-N 0 3 177.247 1.786 40 0 in-vitro ADABHN CN[C@H](CC(C)C)C(C)=O 39069300 168051951 /nfs/dbraw/zinc/05/19/51/168051951.db2.gz QYNXOJVUBSGDEY-MRVPVSSYSA-N 0 3 143.230 1.210 40 0 ADABHN CN[C@H](CO)c1cccs1 41167406 168053101 /nfs/dbraw/zinc/05/31/01/168053101.db2.gz HKRLITZJRQTPIC-ZCFIWIBFSA-N 0 3 157.238 1.001 40 0 ADABHN CN[C@H](CN)c1ccc(F)cc1F 50269881 168053123 /nfs/dbraw/zinc/05/31/23/168053123.db2.gz ZFVRCXRJCONKFF-SECBINFHSA-N 0 3 186.205 1.184 40 0 ADABHN CN[C@H](CN)c1cc(F)ccc1F 50269977 168053280 /nfs/dbraw/zinc/05/32/80/168053280.db2.gz ZPQZEYGTNOHXKM-SECBINFHSA-N 0 3 186.205 1.184 40 0 ADABHN CN[C@H](CO)c1ccc(F)c(F)c1 38121218 168053396 /nfs/dbraw/zinc/05/33/96/168053396.db2.gz CVDVWPDOOIEPEA-SECBINFHSA-N 0 3 187.189 1.218 40 0 ADABHN CN[C@H](CO)c1cccc(Cl)c1 38121266 168053499 /nfs/dbraw/zinc/05/34/99/168053499.db2.gz CHEPJWDDXNOACQ-SECBINFHSA-N 0 3 185.654 1.593 40 0 ADABHN CN[C@H](CO)c1ccc(C)cc1 38121273 168053598 /nfs/dbraw/zinc/05/35/98/168053598.db2.gz DZMFJBJWYCXBCT-SNVBAGLBSA-N 0 3 165.236 1.248 40 0 ADABHN CN[C@H](CO)c1ccccc1F 38121332 168053781 /nfs/dbraw/zinc/05/37/81/168053781.db2.gz SWODJQHWLVPOPX-SECBINFHSA-N 0 3 169.199 1.079 40 0 ADABHN CN[C@H](CN)c1ccccc1F 50269909 168053830 /nfs/dbraw/zinc/05/38/30/168053830.db2.gz QLJQXYUCKQSSQK-SECBINFHSA-N 0 3 168.215 1.045 40 0 ADABHN CN[C@H](COC)c1ccc(OC)cc1 42325772 168054141 /nfs/dbraw/zinc/05/41/41/168054141.db2.gz MFAMSKYZFBNUNN-LLVKDONJSA-N 0 3 195.262 1.602 40 0 in-vitro ADABHN CN[C@H](CO)c1cc(C)ccc1C 49671141 168054229 /nfs/dbraw/zinc/05/42/29/168054229.db2.gz UHMYHZGCCWORAV-LLVKDONJSA-N 0 3 179.263 1.556 40 0 ADABHN CN[C@H](CO)c1ccc(F)cc1 38121282 168054318 /nfs/dbraw/zinc/05/43/18/168054318.db2.gz JTHNQVYPLKKNRQ-SECBINFHSA-N 0 3 169.199 1.079 40 0 ADABHN CN[C@H](CO)c1cccc(C)c1 38121207 168054369 /nfs/dbraw/zinc/05/43/69/168054369.db2.gz KWQBQKSCFIFUMN-SNVBAGLBSA-N 0 3 165.236 1.248 40 0 ADABHN CN[C@H](CO)c1ccc(C)s1 41677354 168054602 /nfs/dbraw/zinc/05/46/02/168054602.db2.gz KOENPDDSJGMTCQ-SSDOTTSWSA-N 0 3 171.265 1.309 40 0 ADABHN CN[C@H](CO)c1ccccc1Cl 38121302 168054652 /nfs/dbraw/zinc/05/46/52/168054652.db2.gz IFRZIQDSDXXFMS-SECBINFHSA-N 0 3 185.654 1.593 40 0 ADABHN CN[C@H]1CCc2c1cnn2CC(C)C 95098094 168059515 /nfs/dbraw/zinc/05/95/15/168059515.db2.gz GWICYCNECZLKKH-JTQLQIEISA-N 0 3 193.294 1.746 40 0 ADABHN CN[C@](C)(CO)c1cccs1 70453233 168060655 /nfs/dbraw/zinc/06/06/55/168060655.db2.gz VSHRSXJWDXSRCS-MRVPVSSYSA-N 0 3 171.265 1.175 40 0 ADABHN CN[C@](C)(CO)c1ccccc1Cl 38121065 168061969 /nfs/dbraw/zinc/06/19/69/168061969.db2.gz QDERSRKNJSZMCQ-SNVBAGLBSA-N 0 3 199.681 1.767 40 0 ADABHN CNc1c(F)cccc1CN 82631973 168063385 /nfs/dbraw/zinc/06/33/85/168063385.db2.gz XXKVZGBXSYQEJM-UHFFFAOYSA-N 0 3 154.188 1.326 40 0 ADABHN CNc1cc(C)nc([C@@H]2CCCN2)n1 19686540 168064207 /nfs/dbraw/zinc/06/42/07/168064207.db2.gz LKBIXJCVVXFEQB-QMMMGPOBSA-N 0 3 192.266 1.251 40 0 ADABHN CNc1cc(C)nc([C@H]2CCCN2)n1 19686542 168065026 /nfs/dbraw/zinc/06/50/26/168065026.db2.gz LKBIXJCVVXFEQB-MRVPVSSYSA-N 0 3 192.266 1.251 40 0 ADABHN CNc1ccc([C@@H]2CCCN2C)cn1 72212461 168067440 /nfs/dbraw/zinc/06/74/40/168067440.db2.gz NASUCXYCYPUPNH-JTQLQIEISA-N 0 3 191.278 1.890 40 0 ADABHN CNc1ccc([C@H]2CCCN2C)cn1 72212462 168067566 /nfs/dbraw/zinc/06/75/66/168067566.db2.gz NASUCXYCYPUPNH-SNVBAGLBSA-N 0 3 191.278 1.890 40 0 ADABHN CNc1ncccc1[C@H]1CCCN1C 72212522 168071409 /nfs/dbraw/zinc/07/14/09/168071409.db2.gz PDEGTELWSREIME-SNVBAGLBSA-N 0 3 191.278 1.890 40 0 ADABHN CNc1ncccc1[C@H]1CCCCN1 72212549 168071435 /nfs/dbraw/zinc/07/14/35/168071435.db2.gz HBRPIFSYENJMGI-SNVBAGLBSA-N 0 3 191.278 1.938 40 0 ADABHN CNc1nccc([C@H]2CCCCN2)n1 72367590 168071664 /nfs/dbraw/zinc/07/16/64/168071664.db2.gz DHBYGOREGHFVPG-MRVPVSSYSA-N 0 3 192.266 1.333 40 0 ADABHN CNc1ncccc1[C@@H]1CCCN1C 72212521 168071806 /nfs/dbraw/zinc/07/18/06/168071806.db2.gz PDEGTELWSREIME-JTQLQIEISA-N 0 3 191.278 1.890 40 0 ADABHN CNc1nccc([C@@H]2CCCCN2)n1 72367589 168072031 /nfs/dbraw/zinc/07/20/31/168072031.db2.gz DHBYGOREGHFVPG-QMMMGPOBSA-N 0 3 192.266 1.333 40 0 ADABHN CNc1ncc(CNC(C)C)cn1 62717473 168072146 /nfs/dbraw/zinc/07/21/46/168072146.db2.gz HQEQUADRWOMAIQ-UHFFFAOYSA-N 0 3 180.255 1.016 40 0 ADABHN CNc1ncccc1[C@@H]1CCCCN1 72212548 168072634 /nfs/dbraw/zinc/07/26/34/168072634.db2.gz HBRPIFSYENJMGI-JTQLQIEISA-N 0 3 191.278 1.938 40 0 ADABHN CNc1ncc(CNC(C)(C)C)cn1 62717428 168072646 /nfs/dbraw/zinc/07/26/46/168072646.db2.gz RFKVSQWDESCQHZ-UHFFFAOYSA-N 0 3 194.282 1.406 40 0 ADABHN COC(=O)C(C)(C)N1CCC[C@@H](C)C1 22123072 168079529 /nfs/dbraw/zinc/07/95/29/168079529.db2.gz MPRJYVLTEAPONN-SECBINFHSA-N 0 3 199.294 1.670 40 0 ADABHN COC(=O)C(C)(C)N1CCCCCC1 22123130 168079887 /nfs/dbraw/zinc/07/98/87/168079887.db2.gz NZXQLIACHUZDQD-UHFFFAOYSA-N 0 3 199.294 1.814 40 0 ADABHN COC(=O)C(C)(C)N1CCCC[C@H]1C 22123068 168080019 /nfs/dbraw/zinc/08/00/19/168080019.db2.gz VWQRHCLTHPDUKC-SECBINFHSA-N 0 3 199.294 1.812 40 0 ADABHN COC(=O)C(C)(C)N1CCC[C@H](C)C1 22123076 168080723 /nfs/dbraw/zinc/08/07/23/168080723.db2.gz MPRJYVLTEAPONN-VIFPVBQESA-N 0 3 199.294 1.670 40 0 ADABHN COC(=O)C(C)(C)N1CCCC[C@@H]1C 22123064 168080938 /nfs/dbraw/zinc/08/09/38/168080938.db2.gz VWQRHCLTHPDUKC-VIFPVBQESA-N 0 3 199.294 1.812 40 0 ADABHN COC(=O)CCCNCc1ccco1 22538822 168086076 /nfs/dbraw/zinc/08/60/76/168086076.db2.gz HCEYVXZRYXRNNC-UHFFFAOYSA-N 0 3 197.234 1.322 40 0 ADABHN COC(=O)C[C@@H](N)c1ccsc1 20577610 168094452 /nfs/dbraw/zinc/09/44/52/168094452.db2.gz BSTUGKFLCCGLKN-SSDOTTSWSA-N 0 3 185.248 1.311 40 0 ADABHN COC(=O)C[C@H](N)c1ccsc1 20577613 168097205 /nfs/dbraw/zinc/09/72/05/168097205.db2.gz BSTUGKFLCCGLKN-ZETCQYMHSA-N 0 3 185.248 1.311 40 0 ADABHN COC(=O)[C@@H](C(C)C)N1CCCCC1 22123315 168103482 /nfs/dbraw/zinc/10/34/82/168103482.db2.gz VEBOPZTWHFHXFN-SNVBAGLBSA-N 0 3 199.294 1.670 40 0 ADABHN COC(=O)[C@@H](C(C)C)N1CCCC1 22123309 168104626 /nfs/dbraw/zinc/10/46/26/168104626.db2.gz YGDWQBWHTKXLGU-SECBINFHSA-N 0 3 185.267 1.280 40 0 ADABHN COC(=O)[C@@H](C)N1C[C@@H](C)C[C@@H](C)C1 22122955 168105632 /nfs/dbraw/zinc/10/56/32/168105632.db2.gz WOCGGGDBPNFWQA-KXUCPTDWSA-N 0 3 199.294 1.526 40 0 ADABHN COC(=O)[C@@H](C)N1C[C@H](C)C[C@@H](C)C1 22122963 168105831 /nfs/dbraw/zinc/10/58/31/168105831.db2.gz WOCGGGDBPNFWQA-OPRDCNLKSA-N 0 3 199.294 1.526 40 0 ADABHN COC(=O)[C@@H](C)CNCc1ccco1 35133468 168106136 /nfs/dbraw/zinc/10/61/36/168106136.db2.gz XMSDLDSGTVGIEA-QMMMGPOBSA-N 0 3 197.234 1.178 40 0 ADABHN COC(=O)C1N=C1c1ccccc1 6482534 168113826 /nfs/dbraw/zinc/11/38/26/168113826.db2.gz ZFHLVGLOJCNOPP-SECBINFHSA-N 0 3 175.187 1.031 40 0 ADABHN COC(=O)[C@H](C(C)C)N1CCCCC1 22123319 168115327 /nfs/dbraw/zinc/11/53/27/168115327.db2.gz VEBOPZTWHFHXFN-JTQLQIEISA-N 0 3 199.294 1.670 40 0 ADABHN COC(=O)[C@H](C(C)C)N1CCCC1 22123312 168115552 /nfs/dbraw/zinc/11/55/52/168115552.db2.gz YGDWQBWHTKXLGU-VIFPVBQESA-N 0 3 185.267 1.280 40 0 ADABHN COC(=O)[C@H](C)N1C[C@H](C)C[C@@H](C)C1 22122966 168116786 /nfs/dbraw/zinc/11/67/86/168116786.db2.gz WOCGGGDBPNFWQA-BBBLOLIVSA-N 0 3 199.294 1.526 40 0 ADABHN COC(=O)[C@H](C)N1C[C@@H](C)C[C@H](C)C1 35655752 168117055 /nfs/dbraw/zinc/11/70/55/168117055.db2.gz WOCGGGDBPNFWQA-GUBZILKMSA-N 0 3 199.294 1.526 40 0 ADABHN COC(=O)[C@H](C)CNCc1ccco1 35133469 168117121 /nfs/dbraw/zinc/11/71/21/168117121.db2.gz XMSDLDSGTVGIEA-MRVPVSSYSA-N 0 3 197.234 1.178 40 0 ADABHN COC(=O)[C@H](C)N1C[C@@H](C)C[C@@H](C)C1 22122959 168117341 /nfs/dbraw/zinc/11/73/41/168117341.db2.gz WOCGGGDBPNFWQA-AEJSXWLSSA-N 0 3 199.294 1.526 40 0 ADABHN COC(=O)C1N=C1c1ccccc1 6482382 168122178 /nfs/dbraw/zinc/12/21/78/168122178.db2.gz ZFHLVGLOJCNOPP-VIFPVBQESA-N 0 3 175.187 1.031 40 0 ADABHN COC(=O)c1cc(F)cc(CN)c1 95764062 168128723 /nfs/dbraw/zinc/12/87/23/168128723.db2.gz VVMNZHAQERJTAW-UHFFFAOYSA-N 0 3 183.182 1.071 40 0 ADABHN COC(=O)c1cc(Cl)ccc1CN 199819868 168129224 /nfs/dbraw/zinc/12/92/24/168129224.db2.gz DIUWFEWCGZFKTP-UHFFFAOYSA-N 0 3 199.637 1.585 40 0 ADABHN COC1CN(C(C)(C)C)C1 1754575 168146970 /nfs/dbraw/zinc/14/69/70/168146970.db2.gz KCHVNJXEPNAETL-UHFFFAOYSA-N 0 3 143.230 1.116 40 0 ADABHN COCCCCNCc1ccccn1 44656349 168151641 /nfs/dbraw/zinc/15/16/41/168151641.db2.gz MBHLAGIIABZHRF-UHFFFAOYSA-N 0 3 194.278 1.598 40 0 ADABHN COCCCCNCc1ccco1 44346284 168152238 /nfs/dbraw/zinc/15/22/38/168152238.db2.gz LTAHVQIRKZTOHV-UHFFFAOYSA-N 0 3 183.251 1.796 40 0 ADABHN COCCCN[C@@H](C)c1cnn(C)c1 44495296 168155913 /nfs/dbraw/zinc/15/59/13/168155913.db2.gz UYNBMAZPBBXFDY-VIFPVBQESA-N 0 3 197.282 1.107 40 0 ADABHN COCCCNCc1ccoc1C 85396518 168155983 /nfs/dbraw/zinc/15/59/83/168155983.db2.gz XOKCWTBVIKSRNE-UHFFFAOYSA-N 0 3 183.251 1.714 40 0 ADABHN COCCCN[C@H](C)c1cnn(C)c1 44495297 168156454 /nfs/dbraw/zinc/15/64/54/168156454.db2.gz UYNBMAZPBBXFDY-SECBINFHSA-N 0 3 197.282 1.107 40 0 ADABHN COCCCNCc1cncs1 54770268 168156975 /nfs/dbraw/zinc/15/69/75/168156975.db2.gz IQOINRZCLIBGPT-UHFFFAOYSA-N 0 3 186.280 1.269 40 0 ADABHN COCCCn1cccc1CN(C)C 225308493 168157854 /nfs/dbraw/zinc/15/78/54/168157854.db2.gz PZWUKOMVSAYYSM-UHFFFAOYSA-N 0 3 196.294 1.586 40 0 ADABHN COCCCn1c(C)ccc1CN 223746856 168158114 /nfs/dbraw/zinc/15/81/14/168158114.db2.gz JZGINQNRXYCLOJ-UHFFFAOYSA-N 0 3 182.267 1.292 40 0 ADABHN COCCN(C)c1ccccc1CN 44383455 168159312 /nfs/dbraw/zinc/15/93/12/168159312.db2.gz VUHMKIBCELMPTP-UHFFFAOYSA-N 0 3 194.278 1.228 40 0 ADABHN COCCN[C@H](C)c1cc[nH]c1 78406107 168167181 /nfs/dbraw/zinc/16/71/81/168167181.db2.gz YWKRISRKQIZKEP-MRVPVSSYSA-N 0 3 168.240 1.312 40 0 ADABHN COCCN[C@H](C)c1ccn(C)c1 78406116 168167226 /nfs/dbraw/zinc/16/72/26/168167226.db2.gz HSVJSCRYUUTBCA-SECBINFHSA-N 0 3 182.267 1.322 40 0 ADABHN COCCNCc1ccn(C(C)C)c1 223692234 168167690 /nfs/dbraw/zinc/16/76/90/168167690.db2.gz KSSJZAFQRYYHGV-UHFFFAOYSA-N 0 3 196.294 1.805 40 0 ADABHN COCCNCc1ccc(C)[nH]1 226018739 168167773 /nfs/dbraw/zinc/16/77/73/168167773.db2.gz UVYCGQPPPQFGLT-UHFFFAOYSA-N 0 3 168.240 1.059 40 0 ADABHN COCCNCc1ccc(C)n1C 226018921 168167902 /nfs/dbraw/zinc/16/79/02/168167902.db2.gz ROBNENRHVMYCEF-UHFFFAOYSA-N 0 3 182.267 1.070 40 0 ADABHN COCCNCc1cnn(C(C)C)c1 54720472 168167929 /nfs/dbraw/zinc/16/79/29/168167929.db2.gz SOFPPPWIJMJNEU-UHFFFAOYSA-N 0 3 197.282 1.200 40 0 ADABHN COCCNCc1ccc(F)s1 256053661 168167941 /nfs/dbraw/zinc/16/79/41/168167941.db2.gz SHVNUDORDTVUEG-UHFFFAOYSA-N 0 3 189.255 1.623 40 0 ADABHN COCCNCc1ccnn1C(C)C 256050589 168168136 /nfs/dbraw/zinc/16/81/36/168168136.db2.gz FQTKXXUBZSFRPX-UHFFFAOYSA-N 0 3 197.282 1.200 40 0 ADABHN COCCN[C@@H](C)c1cc[nH]c1 78406099 168168682 /nfs/dbraw/zinc/16/86/82/168168682.db2.gz YWKRISRKQIZKEP-QMMMGPOBSA-N 0 3 168.240 1.312 40 0 ADABHN COCCN[C@@H](C)c1ccn(C)c1 78406111 168168939 /nfs/dbraw/zinc/16/89/39/168168939.db2.gz HSVJSCRYUUTBCA-VIFPVBQESA-N 0 3 182.267 1.322 40 0 ADABHN COCC[C@@H](N)c1ccccc1OC 42436501 168173795 /nfs/dbraw/zinc/17/37/95/168173795.db2.gz YOJFMTOPBLCSCU-SNVBAGLBSA-N 0 3 195.262 1.732 40 0 ADABHN COCC[C@H](N)c1ccccc1OC 42436500 168174311 /nfs/dbraw/zinc/17/43/11/168174311.db2.gz YOJFMTOPBLCSCU-JTQLQIEISA-N 0 3 195.262 1.732 40 0 ADABHN COCCn1cccc1CN(C)C 225308458 168176952 /nfs/dbraw/zinc/17/69/52/168176952.db2.gz ONEMCMMAPGSWFM-UHFFFAOYSA-N 0 3 182.267 1.196 40 0 ADABHN COC[C@@H](C)NCc1cncs1 54769861 168181481 /nfs/dbraw/zinc/18/14/81/168181481.db2.gz IQYFHOLXSNIGJC-SSDOTTSWSA-N 0 3 186.280 1.268 40 0 ADABHN COC[C@@H](N)c1ccc(F)cc1F 19258966 168183318 /nfs/dbraw/zinc/18/33/18/168183318.db2.gz RHMADEMBPJFZJH-SECBINFHSA-N 0 3 187.189 1.611 40 0 ADABHN COC[C@@H](N)c1cccc(F)c1 19386444 168183824 /nfs/dbraw/zinc/18/38/24/168183824.db2.gz PGVFGZWCJFESMU-SECBINFHSA-N 0 3 169.199 1.472 40 0 ADABHN COC[C@@H]1NCCc2sccc21 96526581 168184951 /nfs/dbraw/zinc/18/49/51/168184951.db2.gz QOXYZNWPOZYOIZ-QMMMGPOBSA-N 0 3 183.276 1.581 40 0 ADABHN COC[C@H](C)NCc1cncs1 54769859 168189049 /nfs/dbraw/zinc/18/90/49/168189049.db2.gz IQYFHOLXSNIGJC-ZETCQYMHSA-N 0 3 186.280 1.268 40 0 ADABHN COC[C@H](N)c1ccc(F)cc1F 19258968 168191641 /nfs/dbraw/zinc/19/16/41/168191641.db2.gz RHMADEMBPJFZJH-VIFPVBQESA-N 0 3 187.189 1.611 40 0 ADABHN COC[C@H]1NCCc2sccc21 96526579 168193070 /nfs/dbraw/zinc/19/30/70/168193070.db2.gz QOXYZNWPOZYOIZ-MRVPVSSYSA-N 0 3 183.276 1.581 40 0 ADABHN CO[C@@H](CN)c1ccc(F)cc1F 62711381 168203856 /nfs/dbraw/zinc/20/38/56/168203856.db2.gz PEVOPAZHWALTCA-VIFPVBQESA-N 0 3 187.189 1.611 40 0 ADABHN CO[C@@H](CN)c1c(F)cccc1F 62711386 168204055 /nfs/dbraw/zinc/20/40/55/168204055.db2.gz ZRNJPTFGAHBCDW-QMMMGPOBSA-N 0 3 187.189 1.611 40 0 ADABHN CO[C@@H](C)c1ccc([C@@H](N)CO)cc1 72220205 168204211 /nfs/dbraw/zinc/20/42/11/168204211.db2.gz UBAMEFKCODEXCA-KWQFWETISA-N 0 3 195.262 1.386 40 0 ADABHN CO[C@@H](C)c1ccc([C@H](N)CO)cc1 72220203 168204511 /nfs/dbraw/zinc/20/45/11/168204511.db2.gz UBAMEFKCODEXCA-GZMMTYOYSA-N 0 3 195.262 1.386 40 0 ADABHN CO[C@@H](CN)c1sccc1C 43249319 168204603 /nfs/dbraw/zinc/20/46/03/168204603.db2.gz GKXPBJFILDKXDU-ZETCQYMHSA-N 0 3 171.265 1.703 40 0 ADABHN CO[C@@H](CN)c1ccc(C)s1 43243840 168204709 /nfs/dbraw/zinc/20/47/09/168204709.db2.gz FZKASFRABXBYQT-ZETCQYMHSA-N 0 3 171.265 1.703 40 0 ADABHN CO[C@@H](CN)c1cc(F)ccc1F 49806152 168205031 /nfs/dbraw/zinc/20/50/31/168205031.db2.gz YSTIJDAKJGLUOC-VIFPVBQESA-N 0 3 187.189 1.611 40 0 ADABHN CO[C@@](C)(CN)c1ccccc1F 82635451 168211666 /nfs/dbraw/zinc/21/16/66/168211666.db2.gz JWZCZRPDSYLRLJ-JTQLQIEISA-N 0 3 183.226 1.646 40 0 ADABHN CO[C@@]1(c2ccccc2)C[C@@H]1N 96509531 168212376 /nfs/dbraw/zinc/21/23/76/168212376.db2.gz JXGDJOJTNNGYJF-VHSXEESVSA-N 0 3 163.220 1.259 40 0 ADABHN CO[C@@]1(c2ccccc2)C[C@H]1N 96509533 168212555 /nfs/dbraw/zinc/21/25/55/168212555.db2.gz JXGDJOJTNNGYJF-NXEZZACHSA-N 0 3 163.220 1.259 40 0 ADABHN CO[C@H](C)CNCc1ccccc1 96528772 168213166 /nfs/dbraw/zinc/21/31/66/168213166.db2.gz DCQLCNQLXJLOGD-SNVBAGLBSA-N 0 3 179.263 1.811 40 0 ADABHN CO[C@H](CN)c1ccc(C)s1 43243838 168213187 /nfs/dbraw/zinc/21/31/87/168213187.db2.gz FZKASFRABXBYQT-SSDOTTSWSA-N 0 3 171.265 1.703 40 0 ADABHN CO[C@H](CN)c1cc(F)ccc1F 49806153 168213357 /nfs/dbraw/zinc/21/33/57/168213357.db2.gz YSTIJDAKJGLUOC-SECBINFHSA-N 0 3 187.189 1.611 40 0 ADABHN CO[C@H](C)c1ccc([C@H](N)CO)cc1 72220204 168213465 /nfs/dbraw/zinc/21/34/65/168213465.db2.gz UBAMEFKCODEXCA-LDYMZIIASA-N 0 3 195.262 1.386 40 0 ADABHN CO[C@H](C)c1ccc([C@@H](N)CO)cc1 72220206 168213615 /nfs/dbraw/zinc/21/36/15/168213615.db2.gz UBAMEFKCODEXCA-KCJUWKMLSA-N 0 3 195.262 1.386 40 0 ADABHN CO[C@H](CN)c1sccc1C 43249318 168213683 /nfs/dbraw/zinc/21/36/83/168213683.db2.gz GKXPBJFILDKXDU-SSDOTTSWSA-N 0 3 171.265 1.703 40 0 ADABHN CO[C@H](CN)c1c(F)cccc1F 62711389 168214228 /nfs/dbraw/zinc/21/42/28/168214228.db2.gz ZRNJPTFGAHBCDW-MRVPVSSYSA-N 0 3 187.189 1.611 40 0 ADABHN CO[C@H](CN)c1ccc(F)cc1F 62711383 168214230 /nfs/dbraw/zinc/21/42/30/168214230.db2.gz PEVOPAZHWALTCA-SECBINFHSA-N 0 3 187.189 1.611 40 0 ADABHN CO[C@H]1CN[C@H](c2nc(C)c(C)[nH]2)C1 41066859 168218822 /nfs/dbraw/zinc/21/88/22/168218822.db2.gz FKFLQBWAWUQGOW-BDAKNGLRSA-N 0 3 195.266 1.076 40 0 ADABHN CO[C@H]1[C@@H](N)[C@@]1(C)c1ccccc1 96509604 168220585 /nfs/dbraw/zinc/22/05/85/168220585.db2.gz NBDVXLJRFQCIPP-OUAUKWLOSA-N 0 3 177.247 1.300 40 0 ADABHN CO[C@](C)(CN)c1ccccc1F 82635450 168221676 /nfs/dbraw/zinc/22/16/76/168221676.db2.gz JWZCZRPDSYLRLJ-SNVBAGLBSA-N 0 3 183.226 1.646 40 0 ADABHN CO[C@H]1[C@H](N)[C@@]1(C)c1ccccc1 96509606 168221820 /nfs/dbraw/zinc/22/18/20/168221820.db2.gz NBDVXLJRFQCIPP-GARJFASQSA-N 0 3 177.247 1.300 40 0 ADABHN CO[C@]1(c2ccccc2)C[C@H]1N 96509532 168222154 /nfs/dbraw/zinc/22/21/54/168222154.db2.gz JXGDJOJTNNGYJF-ZJUUUORDSA-N 0 3 163.220 1.259 40 0 ADABHN CO[C@]1(c2ccccc2)C[C@@H]1N 96509530 168222435 /nfs/dbraw/zinc/22/24/35/168222435.db2.gz JXGDJOJTNNGYJF-UWVGGRQHSA-N 0 3 163.220 1.259 40 0 ADABHN COc1c(C)cccc1CNCCO 95094797 168223713 /nfs/dbraw/zinc/22/37/13/168223713.db2.gz NCCFJTFEQZKPBY-UHFFFAOYSA-N 0 3 195.262 1.086 40 0 ADABHN COc1cc(C)cc(C)c1CN 82587621 168230761 /nfs/dbraw/zinc/23/07/61/168230761.db2.gz UDSCRRUUIXJLMI-UHFFFAOYSA-N 0 3 165.236 1.771 40 0 ADABHN COc1cc(C)nc(C)c1 34742761 168232433 /nfs/dbraw/zinc/23/24/33/168232433.db2.gz BCBIEDKMLUJHJE-UHFFFAOYSA-N 0 3 137.182 1.707 40 0 ADABHN COc1cc(CN)cc(Cl)n1 95627653 168233365 /nfs/dbraw/zinc/23/33/65/168233365.db2.gz NDGDTJTUSPZJDY-UHFFFAOYSA-N 0 3 172.615 1.202 40 0 ADABHN COc1cc(C[NH3+])cc(Cl)c1[O-] 50273155 168233423 /nfs/dbraw/zinc/23/34/23/168233423.db2.gz FQDNZCVPXXXDSX-UHFFFAOYSA-N 0 3 187.626 1.513 40 0 ADABHN COc1cc(CN)cnc1Cl 66322833 168234004 /nfs/dbraw/zinc/23/40/04/168234004.db2.gz SUFYAJGVAJEMSZ-UHFFFAOYSA-N 0 3 172.615 1.202 40 0 ADABHN COc1cc(CN(C)C)cc(F)c1O 2539087 168234262 /nfs/dbraw/zinc/23/42/62/168234262.db2.gz NOTMCGGOLLFMRG-UHFFFAOYSA-N 0 3 199.225 1.602 40 0 in-vitro ADABHN COc1cc2c(cc1O)CNCC2 3847527 168239982 /nfs/dbraw/zinc/23/99/82/168239982.db2.gz QWWUCLLPHZUUDS-UHFFFAOYSA-N 0 3 179.219 1.047 40 0 ADABHN COc1ccc(C)cc1CNCCO 35161745 168247859 /nfs/dbraw/zinc/24/78/59/168247859.db2.gz GYDHFAFNCHMXGD-UHFFFAOYSA-N 0 3 195.262 1.086 40 0 ADABHN COc1ccc(CNC[C@H](C)O)cc1 8498008 168250797 /nfs/dbraw/zinc/25/07/97/168250797.db2.gz BASAHWQUEPWGSA-VIFPVBQESA-N 0 3 195.262 1.166 40 0 ADABHN COc1ccc(CN)c(OC)c1C 71498854 168251746 /nfs/dbraw/zinc/25/17/46/168251746.db2.gz OPQZRWOPFHFMPU-UHFFFAOYSA-N 0 3 181.235 1.471 40 0 ADABHN COc1ccc(CNC[C@@H](C)O)cc1 8535086 168251796 /nfs/dbraw/zinc/25/17/96/168251796.db2.gz BASAHWQUEPWGSA-SECBINFHSA-N 0 3 195.262 1.166 40 0 ADABHN COc1ccc(F)c([C@@H](C)N)c1 75844992 168252391 /nfs/dbraw/zinc/25/23/91/168252391.db2.gz LZMCMJPOUFQZFR-ZCFIWIBFSA-N 0 3 169.199 1.854 40 0 ADABHN COc1ccc(F)c([C@H](C)N)c1 75844991 168252519 /nfs/dbraw/zinc/25/25/19/168252519.db2.gz LZMCMJPOUFQZFR-LURJTMIESA-N 0 3 169.199 1.854 40 0 ADABHN COc1ccc(Cl)c(CN)n1 51523630 168252870 /nfs/dbraw/zinc/25/28/70/168252870.db2.gz BTWZLQMVAJNDTB-UHFFFAOYSA-N 0 3 172.615 1.202 40 0 ADABHN COc1ccc(N2CCC(N)=N2)cc1 12357256 168254128 /nfs/dbraw/zinc/25/41/28/168254128.db2.gz STTDLTWFLCQAOC-UHFFFAOYSA-N 0 3 191.234 1.178 40 0 ADABHN COc1ccc([C@@H]2CCCN2C)cn1 13444091 168257941 /nfs/dbraw/zinc/25/79/41/168257941.db2.gz XBNGALKSPXKWLO-JTQLQIEISA-N 0 3 192.262 1.857 40 0 in-vitro ADABHN COc1ccc([C@H]2CCCN2C)cn1 13444094 168258752 /nfs/dbraw/zinc/25/87/52/168258752.db2.gz XBNGALKSPXKWLO-SNVBAGLBSA-N 0 3 192.262 1.857 40 0 ADABHN COc1ccc2c(c1)CN(C)CC2 1714062 168261449 /nfs/dbraw/zinc/26/14/49/168261449.db2.gz WPBFDVNYMULOOA-UHFFFAOYSA-N 0 3 177.247 1.683 40 0 ADABHN COc1ccc2c(c1)CCN(C)CC2 95933566 168261811 /nfs/dbraw/zinc/26/18/11/168261811.db2.gz FEVROGSGQBWZHA-UHFFFAOYSA-N 0 3 191.274 1.726 40 0 ADABHN COc1ccc2c(c1)[C@@H](N)[C@H](C)O2 43633575 168263108 /nfs/dbraw/zinc/26/31/08/168263108.db2.gz AAGRGNQRGOMKPY-WKEGUHRASA-N 0 3 179.219 1.476 40 0 ADABHN COc1ccc2c(c1)[C@@H](N)CO2 8699626 168263297 /nfs/dbraw/zinc/26/32/97/168263297.db2.gz YIQKSSAVXLUIKV-QMMMGPOBSA-N 0 3 165.192 1.087 40 0 ADABHN COc1ccc2c(c1)[C@@H](N)[C@@H](C)O2 43633573 168263663 /nfs/dbraw/zinc/26/36/63/168263663.db2.gz AAGRGNQRGOMKPY-LDWIPMOCSA-N 0 3 179.219 1.476 40 0 ADABHN COc1ccc2c(c1)[C@H](N)[C@@H](C)O2 43633577 168264451 /nfs/dbraw/zinc/26/44/51/168264451.db2.gz AAGRGNQRGOMKPY-LHLIQPBNSA-N 0 3 179.219 1.476 40 0 ADABHN COc1ccc2c(c1)[C@H](N)[C@H](C)O2 43633579 168264739 /nfs/dbraw/zinc/26/47/39/168264739.db2.gz AAGRGNQRGOMKPY-QUBYGPBYSA-N 0 3 179.219 1.476 40 0 ADABHN COc1ccc2c(c1C)OC(C)C2=O 5125145 168265353 /nfs/dbraw/zinc/26/53/53/168265353.db2.gz SDBADEVOGJFKEM-ZETCQYMHSA-N 0 3 192.214 1.967 40 0 ADABHN COc1ccc2c(c1)[C@H](N)CO2 8699625 168265415 /nfs/dbraw/zinc/26/54/15/168265415.db2.gz YIQKSSAVXLUIKV-MRVPVSSYSA-N 0 3 165.192 1.087 40 0 ADABHN COc1ccc2c(c1C)OC(C)C2=O 104139350 168265581 /nfs/dbraw/zinc/26/55/81/168265581.db2.gz SDBADEVOGJFKEM-SSDOTTSWSA-N 0 3 192.214 1.967 40 0 ADABHN COc1ccc2ncc(CN)cc2c1 62567417 168265791 /nfs/dbraw/zinc/26/57/91/168265791.db2.gz FKDSEEWLKXQOIS-UHFFFAOYSA-N 0 3 188.230 1.702 40 0 ADABHN COc1ccc2nc(N)n(C)c2c1 75843684 168265990 /nfs/dbraw/zinc/26/59/90/168265990.db2.gz ZPMOYIRMYULFEH-UHFFFAOYSA-N 0 3 177.207 1.164 40 0 ADABHN COc1ccc2nc(CN)ccc2c1 2511429 168266446 /nfs/dbraw/zinc/26/64/46/168266446.db2.gz ZBKHZFIOMANXDV-UHFFFAOYSA-N 0 3 188.230 1.702 40 0 ADABHN COc1cccc(C(C)(C)N)n1 75085279 168268028 /nfs/dbraw/zinc/26/80/28/168268028.db2.gz VGYSDGNFEZCHAW-UHFFFAOYSA-N 0 3 166.224 1.284 40 0 ADABHN COc1cccc(CNC[C@@H](C)O)c1 8535094 168268973 /nfs/dbraw/zinc/26/89/73/168268973.db2.gz OPGPWUNQWLFLPC-SECBINFHSA-N 0 3 195.262 1.166 40 0 ADABHN COc1cccc(CNC[C@H](C)O)c1 8498034 168269034 /nfs/dbraw/zinc/26/90/34/168269034.db2.gz OPGPWUNQWLFLPC-VIFPVBQESA-N 0 3 195.262 1.166 40 0 ADABHN COc1cccc(F)c1C(=N)N 1438993 168269097 /nfs/dbraw/zinc/26/90/97/168269097.db2.gz SDWMKWFSLJJPCR-UHFFFAOYSA-N 0 3 168.171 1.118 40 0 ADABHN COc1cccc(CN(C)CCO)c1 42221844 168270018 /nfs/dbraw/zinc/27/00/18/168270018.db2.gz BAMIPZWYHNPXGB-UHFFFAOYSA-N 0 3 195.262 1.119 40 0 ADABHN COc1cccc([C@@H](N)[C@H](C)O)c1 41201638 168270577 /nfs/dbraw/zinc/27/05/77/168270577.db2.gz ATTZVVCPJSZCJA-XVKPBYJWSA-N 0 3 181.235 1.076 40 0 ADABHN COc1cccc([C@@H](C)N)n1 83268301 168270626 /nfs/dbraw/zinc/27/06/26/168270626.db2.gz NQMOEOWCGIQVCO-ZCFIWIBFSA-N 0 3 152.197 1.110 40 0 ADABHN COc1cccc([C@@H](N)[C@@H](C)O)c1 41201641 168270725 /nfs/dbraw/zinc/27/07/25/168270725.db2.gz ATTZVVCPJSZCJA-XCBNKYQSSA-N 0 3 181.235 1.076 40 0 ADABHN COc1cccc([C@@H](CO)N(C)C)c1 41207006 168270820 /nfs/dbraw/zinc/27/08/20/168270820.db2.gz NNMGDQQOUSZTIO-LLVKDONJSA-N 0 3 195.262 1.290 40 0 ADABHN COc1cccc([C@H](N)[C@H](C)O)c1 41201644 168272100 /nfs/dbraw/zinc/27/21/00/168272100.db2.gz ATTZVVCPJSZCJA-OIBJUYFYSA-N 0 3 181.235 1.076 40 0 ADABHN COc1cccc([C@H](C)N)n1 83268300 168272297 /nfs/dbraw/zinc/27/22/97/168272297.db2.gz NQMOEOWCGIQVCO-LURJTMIESA-N 0 3 152.197 1.110 40 0 ADABHN COc1cccc([C@H](N)[C@@H](C)O)c1 41201647 168272390 /nfs/dbraw/zinc/27/23/90/168272390.db2.gz ATTZVVCPJSZCJA-GMSGAONNSA-N 0 3 181.235 1.076 40 0 ADABHN COc1cccc([C@H](CO)N(C)C)c1 41207005 168272811 /nfs/dbraw/zinc/27/28/11/168272811.db2.gz NNMGDQQOUSZTIO-NSHDSACASA-N 0 3 195.262 1.290 40 0 ADABHN COc1cccc([C@H](C)N)c1F 39952093 168273121 /nfs/dbraw/zinc/27/31/21/168273121.db2.gz KACDKCFGMFKABP-LURJTMIESA-N 0 3 169.199 1.854 40 0 ADABHN COc1cccc2c1O[C@H](C)[C@@H]2N 43633326 168275090 /nfs/dbraw/zinc/27/50/90/168275090.db2.gz ATGGZPMFIDPCIL-MUWHJKNJSA-N 0 3 179.219 1.476 40 0 ADABHN COc1cccc2occ(CN)c12 225758948 168275505 /nfs/dbraw/zinc/27/55/05/168275505.db2.gz PYAIMEXUNLNWGA-UHFFFAOYSA-N 0 3 177.203 1.900 40 0 ADABHN COc1cccc2c1O[C@@H](C)[C@@H]2N 43633327 168275746 /nfs/dbraw/zinc/27/57/46/168275746.db2.gz ATGGZPMFIDPCIL-RCOVLWMOSA-N 0 3 179.219 1.476 40 0 ADABHN COc1cccc2c1O[C@@H](C)[C@H]2N 43633329 168275879 /nfs/dbraw/zinc/27/58/79/168275879.db2.gz ATGGZPMFIDPCIL-IMTBSYHQSA-N 0 3 179.219 1.476 40 0 ADABHN COc1cccc2c1O[C@H](C)[C@H]2N 43633328 168276560 /nfs/dbraw/zinc/27/65/60/168276560.db2.gz ATGGZPMFIDPCIL-HZGVNTEJSA-N 0 3 179.219 1.476 40 0 ADABHN COc1ccccc1[C@H](N)[C@@H](C)O 41201629 168277946 /nfs/dbraw/zinc/27/79/46/168277946.db2.gz AJKHUSYYXZDIRC-GMSGAONNSA-N 0 3 181.235 1.076 40 0 ADABHN COc1ccccc1[C@H](N)[C@H](C)O 41201626 168278529 /nfs/dbraw/zinc/27/85/29/168278529.db2.gz AJKHUSYYXZDIRC-OIBJUYFYSA-N 0 3 181.235 1.076 40 0 ADABHN COc1cccnc1[C@@H](C)N 80539308 168278741 /nfs/dbraw/zinc/27/87/41/168278741.db2.gz HCGUGLVPOSXMMM-ZCFIWIBFSA-N 0 3 152.197 1.110 40 0 ADABHN COc1ccsc1CN 34936264 168279595 /nfs/dbraw/zinc/27/95/95/168279595.db2.gz GDDVAKBOBBYCLK-UHFFFAOYSA-N 0 3 143.211 1.215 40 0 in-vitro ADABHN COc1csc(CN)c1 78101750 168282805 /nfs/dbraw/zinc/28/28/05/168282805.db2.gz YGQBEIPTDGUSRG-UHFFFAOYSA-N 0 3 143.211 1.215 40 0 ADABHN COc1ncccc1[C@H](C)N 82841635 168287633 /nfs/dbraw/zinc/28/76/33/168287633.db2.gz SVHGXPRQYCQZDW-LURJTMIESA-N 0 3 152.197 1.110 40 0 ADABHN COc1ncccc1CNC1CCC1 44481709 168287925 /nfs/dbraw/zinc/28/79/25/168287925.db2.gz LDMVJTHTLSECGO-UHFFFAOYSA-N 0 3 192.262 1.732 40 0 ADABHN COc1ncccc1[C@@H](C)N 82841637 168288575 /nfs/dbraw/zinc/28/85/75/168288575.db2.gz SVHGXPRQYCQZDW-ZCFIWIBFSA-N 0 3 152.197 1.110 40 0 ADABHN CSc1cc(C)c(CN)cn1 72223025 168309077 /nfs/dbraw/zinc/30/90/77/168309077.db2.gz IKPKRPVWJFIUPH-UHFFFAOYSA-N 0 3 168.265 1.571 40 0 ADABHN CSc1ccc(CN)c(C)n1 72224067 168310535 /nfs/dbraw/zinc/31/05/35/168310535.db2.gz UHRNNJIVWIQDAB-UHFFFAOYSA-N 0 3 168.265 1.571 40 0 ADABHN CSc1cccc([C@@H](N)CO)c1 72197495 168312880 /nfs/dbraw/zinc/31/28/80/168312880.db2.gz MUFHXIUVJOIJCJ-VIFPVBQESA-N 0 3 183.276 1.401 40 0 ADABHN CSc1nc(C)cc(C)c1CN 36450 168314537 /nfs/dbraw/zinc/31/45/37/168314537.db2.gz KPIGWSGKDXXPBC-UHFFFAOYSA-N 0 3 182.292 1.879 40 0 ADABHN CSc1nc2c(n1C)CCN(C)C2 6423704 168314924 /nfs/dbraw/zinc/31/49/24/168314924.db2.gz FASBRHQGUGDQAS-UHFFFAOYSA-N 0 3 197.307 1.130 40 0 ADABHN CSc1ncc(CNC2CC2)cn1 62717233 168315861 /nfs/dbraw/zinc/31/58/61/168315861.db2.gz LPOLFPRQJFHCBG-UHFFFAOYSA-N 0 3 195.291 1.451 40 0 ADABHN CSc1ncc(CN)cc1C 72221986 168316005 /nfs/dbraw/zinc/31/60/05/168316005.db2.gz RILIVBWHKWBLRP-UHFFFAOYSA-N 0 3 168.265 1.571 40 0 ADABHN CSc1ncnc(Cl)c1CN 90557055 168316476 /nfs/dbraw/zinc/31/64/76/168316476.db2.gz AEGUYPOBNBUBFX-UHFFFAOYSA-N 0 3 189.671 1.311 40 0 ADABHN CSc1ncc(CNC(C)C)cn1 62717241 168316869 /nfs/dbraw/zinc/31/68/69/168316869.db2.gz AALSUAAFPDIDCT-UHFFFAOYSA-N 0 3 197.307 1.697 40 0 ADABHN CSc1nccnc1CNC(C)C 79438438 168316938 /nfs/dbraw/zinc/31/69/38/168316938.db2.gz KNWDBODODFPBGJ-UHFFFAOYSA-N 0 3 197.307 1.697 40 0 ADABHN CSc1nnc([C@H]2CCCN2)o1 538178 168317558 /nfs/dbraw/zinc/31/75/58/168317558.db2.gz XIPXGHXRZZSKMB-RXMQYKEDSA-N 0 3 185.252 1.216 40 0 ADABHN C[C@@H](CF)NC1CC1 72210134 168342080 /nfs/dbraw/zinc/34/20/80/168342080.db2.gz AHXSKSNBKGAIOF-YFKPBYRVSA-N 0 3 117.167 1.096 40 0 ADABHN C[C@@H](CN(C)C)c1ccccn1 1717671 168342148 /nfs/dbraw/zinc/34/21/48/168342148.db2.gz VSQUVYKQVACQSC-VIFPVBQESA-N 0 3 164.252 1.747 40 0 ADABHN C[C@@H](CO)N[C@@H](C)c1ccncc1 35603325 168349979 /nfs/dbraw/zinc/34/99/79/168349979.db2.gz CBUYFWOJUWTFCD-IUCAKERBSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](CO)N[C@@H](C)c1ccccn1 35603333 168350070 /nfs/dbraw/zinc/35/00/70/168350070.db2.gz PQOYUCXVCHZHHE-IUCAKERBSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](CO)N[C@@H](C)c1cccnc1 35603317 168351448 /nfs/dbraw/zinc/35/14/48/168351448.db2.gz BCYIXIRRDVSPPU-IUCAKERBSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](CO)N[C@H](C)c1cccnc1 35603321 168352144 /nfs/dbraw/zinc/35/21/44/168352144.db2.gz BCYIXIRRDVSPPU-DTWKUNHWSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](CO)N[C@H](C)c1ccccn1 35603337 168353248 /nfs/dbraw/zinc/35/32/48/168353248.db2.gz PQOYUCXVCHZHHE-DTWKUNHWSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](CO)N[C@H](C)c1ccncc1 35603329 168353252 /nfs/dbraw/zinc/35/32/52/168353252.db2.gz CBUYFWOJUWTFCD-DTWKUNHWSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](N)c1c2c(c[nH]c1=O)CCCC2 72226578 168367636 /nfs/dbraw/zinc/36/76/36/168367636.db2.gz SYTPLXBFRHFMTM-SSDOTTSWSA-N 0 3 192.262 1.273 40 0 ADABHN C[C@@H](N)c1cc2c([nH]c1=O)CCCC2 72226565 168369548 /nfs/dbraw/zinc/36/95/48/168369548.db2.gz HBRVQMOVCIUOKU-SSDOTTSWSA-N 0 3 192.262 1.273 40 0 ADABHN C[C@@H](N)c1ccc(C(C)(C)C)[nH]c1=O 82672054 168370151 /nfs/dbraw/zinc/37/01/51/168370151.db2.gz SBJCIYWNGFNAND-SSDOTTSWSA-N 0 3 194.278 1.692 40 0 ADABHN C[C@@H](N)c1ccc(C2CC2)[nH]c1=O 72226584 168370178 /nfs/dbraw/zinc/37/01/78/168370178.db2.gz SPIVHLWBHPRQTD-ZCFIWIBFSA-N 0 3 178.235 1.272 40 0 ADABHN C[C@@H](N)c1cc(F)cc2c1NC(=O)C2 58101082 168370540 /nfs/dbraw/zinc/37/05/40/168370540.db2.gz CNTDBVSBGIHYEM-RXMQYKEDSA-N 0 3 194.209 1.340 40 0 ADABHN C[C@@H](N)c1nnc(C(C)(C)C)[nH]1 61843949 168371341 /nfs/dbraw/zinc/37/13/41/168371341.db2.gz GBSOOANSSAAEHT-RXMQYKEDSA-N 0 3 168.244 1.122 40 0 ADABHN C[C@@H](N)c1n[nH]c(C(C)(C)C)n1 61843949 168371343 /nfs/dbraw/zinc/37/13/43/168371343.db2.gz GBSOOANSSAAEHT-RXMQYKEDSA-N 0 3 168.244 1.122 40 0 ADABHN C[C@@H](N)c1cnc(C(F)(F)F)nc1 82896082 168371722 /nfs/dbraw/zinc/37/17/22/168371722.db2.gz NMFKACMVCRUBJJ-SCSAIBSYSA-N 0 3 191.156 1.515 40 0 ADABHN C[C@@H](N)c1cnc(Cl)nc1 231366061 168371897 /nfs/dbraw/zinc/37/18/97/168371897.db2.gz IIPPNGGHPWLUHP-SCSAIBSYSA-N 0 3 157.604 1.150 40 0 ADABHN C[C@@H](N)c1cccnc1Cl 83427505 168372123 /nfs/dbraw/zinc/37/21/23/168372123.db2.gz KRRJPKWZJVRTPE-RXMQYKEDSA-N 0 3 156.616 1.755 40 0 ADABHN C[C@@H]([NH3+])c1nnc(-c2ccco2)[n-]1 61843879 168372201 /nfs/dbraw/zinc/37/22/01/168372201.db2.gz CUDAANMBXSCSCA-RXMQYKEDSA-N 0 3 178.195 1.084 40 0 ADABHN C[C@@H](N)c1nc(-c2ccco2)n[nH]1 61843879 168372203 /nfs/dbraw/zinc/37/22/03/168372203.db2.gz CUDAANMBXSCSCA-RXMQYKEDSA-N 0 3 178.195 1.084 40 0 ADABHN C[C@@H](N)c1cn(C)nc1C(F)(F)F 83278620 168372329 /nfs/dbraw/zinc/37/23/29/168372329.db2.gz SLISFWBXBTXTNP-SCSAIBSYSA-N 0 3 193.172 1.459 40 0 ADABHN C[C@@H](N)c1ncccc1Cl 75085135 168374823 /nfs/dbraw/zinc/37/48/23/168374823.db2.gz LQNYOSWQUKAKNL-RXMQYKEDSA-N 0 3 156.616 1.755 40 0 ADABHN C[C@@H](NCC(C)(C)O)c1ccccn1 37692318 168378362 /nfs/dbraw/zinc/37/83/62/168378362.db2.gz CNTHWSVNLQWCKW-SECBINFHSA-N 0 3 194.278 1.503 40 0 ADABHN C[C@@H](NCC(C)(C)O)c1ccncc1 37692316 168378481 /nfs/dbraw/zinc/37/84/81/168378481.db2.gz XHFMVYMSHVMJLY-SECBINFHSA-N 0 3 194.278 1.503 40 0 ADABHN C[C@@H](NC1CC1)c1cnccn1 70024344 168378523 /nfs/dbraw/zinc/37/85/23/168378523.db2.gz YALHAMIDHHOUIO-SSDOTTSWSA-N 0 3 163.224 1.290 40 0 ADABHN C[C@@H](NC1CC1)C(=O)NC(C)(C)C 20315294 168378799 /nfs/dbraw/zinc/37/87/99/168378799.db2.gz JYJLCMOGZVTUFN-SSDOTTSWSA-N 0 3 184.283 1.042 40 0 ADABHN C[C@@H](NC1CC1)c1cnn(C)c1 44494178 168379078 /nfs/dbraw/zinc/37/90/78/168379078.db2.gz NCLCHHYODZXHBL-SSDOTTSWSA-N 0 3 165.240 1.233 40 0 ADABHN C[C@@H](NCCO)c1cccc(Cl)c1 20596935 168380306 /nfs/dbraw/zinc/38/03/06/168380306.db2.gz YNHSNBGZZGPSRN-MRVPVSSYSA-N 0 3 199.681 1.983 40 0 ADABHN C[C@@H](NCCO)c1ccc(F)cc1 20360727 168380550 /nfs/dbraw/zinc/38/05/50/168380550.db2.gz CSVQGDSSGYJZSP-MRVPVSSYSA-N 0 3 183.226 1.469 40 0 ADABHN C[C@@H](N[C@@H]1CCN(C)C1)c1ccco1 42544249 168385411 /nfs/dbraw/zinc/38/54/11/168385411.db2.gz YNKMHHKRJKIOCN-NXEZZACHSA-N 0 3 194.278 1.634 40 0 ADABHN C[C@@H](N[C@H]1CCN(C)C1)c1ccco1 42544253 168386160 /nfs/dbraw/zinc/38/61/60/168386160.db2.gz YNKMHHKRJKIOCN-ZJUUUORDSA-N 0 3 194.278 1.634 40 0 ADABHN C[C@@H](O)CN(C)Cc1ccccc1 8615193 168392321 /nfs/dbraw/zinc/39/23/21/168392321.db2.gz WLQCOCGZDBXUME-SNVBAGLBSA-N 0 3 179.263 1.499 40 0 ADABHN C[C@@H](O)CNCc1cccc(F)c1 35111394 168395390 /nfs/dbraw/zinc/39/53/90/168395390.db2.gz VAMIDKOYBCGMHO-MRVPVSSYSA-N 0 3 183.226 1.296 40 0 ADABHN C[C@@H](O)CN[C@H](C)c1cccnc1 35601994 168395407 /nfs/dbraw/zinc/39/54/07/168395407.db2.gz QJLXIXDIUMWQAQ-RKDXNWHRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](O)CNCc1ccccc1Cl 8535106 168395432 /nfs/dbraw/zinc/39/54/32/168395432.db2.gz XNTCJVGYFWBECT-MRVPVSSYSA-N 0 3 199.681 1.810 40 0 ADABHN C[C@@H](O)CNCc1cccs1 16576472 168395469 /nfs/dbraw/zinc/39/54/69/168395469.db2.gz HFDUZOWOEKNEHM-SSDOTTSWSA-N 0 3 171.265 1.219 40 0 ADABHN C[C@@H](O)CNCc1cccc(Cl)c1 8535093 168395851 /nfs/dbraw/zinc/39/58/51/168395851.db2.gz GEMJSXWHUQHBSI-MRVPVSSYSA-N 0 3 199.681 1.810 40 0 ADABHN C[C@@H](O)CN[C@H](C)c1ccccn1 35602002 168396076 /nfs/dbraw/zinc/39/60/76/168396076.db2.gz GZVVSXLMMMQDIY-RKDXNWHRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](O)CN[C@H](C)c1ccncc1 35601998 168396259 /nfs/dbraw/zinc/39/62/59/168396259.db2.gz ZYSICCPNJBVIEL-RKDXNWHRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@@H](O)CNCc1ccsc1 7524999 168396606 /nfs/dbraw/zinc/39/66/06/168396606.db2.gz BYPIMGZLSKQIJM-SSDOTTSWSA-N 0 3 171.265 1.219 40 0 ADABHN C[C@@H](O)[C@@H](N)c1ccc(Cl)cc1 41203358 168396948 /nfs/dbraw/zinc/39/69/48/168396948.db2.gz XBAXSYKCTIVRON-HZGVNTEJSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@@H](O)[C@@H](N)c1ccccc1Cl 41203324 168397125 /nfs/dbraw/zinc/39/71/25/168397125.db2.gz ZASARIKEPRMRES-HZGVNTEJSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@@H](O)[C@@H](N)c1ccc(F)cc1 41168233 168398019 /nfs/dbraw/zinc/39/80/19/168398019.db2.gz HPHULVZWOLCSFD-HZGVNTEJSA-N 0 3 169.199 1.206 40 0 ADABHN C[C@@H](O)[C@@H](N)c1cccc(Cl)c1 41203341 168398125 /nfs/dbraw/zinc/39/81/25/168398125.db2.gz MZZURCGUMUSESO-HZGVNTEJSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@@H](O)[C@H](N)c1ccc(Cl)cc1 41203352 168398436 /nfs/dbraw/zinc/39/84/36/168398436.db2.gz XBAXSYKCTIVRON-MUWHJKNJSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@@H](O)[C@H](N)c1cccc(Cl)c1 41203335 168398680 /nfs/dbraw/zinc/39/86/80/168398680.db2.gz MZZURCGUMUSESO-MUWHJKNJSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@@H](O)[C@H](N)c1ccc(F)cc1 41168231 168399129 /nfs/dbraw/zinc/39/91/29/168399129.db2.gz HPHULVZWOLCSFD-MUWHJKNJSA-N 0 3 169.199 1.206 40 0 ADABHN C[C@@H](O)[C@H](N)c1ccccc1Cl 41203318 168399298 /nfs/dbraw/zinc/39/92/98/168399298.db2.gz ZASARIKEPRMRES-MUWHJKNJSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@@H]1CCC[C@]2(COCCN2)C1 53103121 168427917 /nfs/dbraw/zinc/42/79/17/168427917.db2.gz IWZXKUHCVUTRAE-NXEZZACHSA-N 0 3 169.268 1.555 40 0 ADABHN C[C@@](N)(CO)c1c(F)cccc1F 38124530 168496852 /nfs/dbraw/zinc/49/68/52/168496852.db2.gz JKINSVNATQTCGM-SECBINFHSA-N 0 3 187.189 1.131 40 0 ADABHN C[C@@]1(c2ccccc2)CC(CN)=NO1 222550983 168504593 /nfs/dbraw/zinc/50/45/93/168504593.db2.gz XQDPMMFGFJVTMJ-NSHDSACASA-N 0 3 190.246 1.637 40 0 ADABHN C[C@H](CN(C)C)c1ccccn1 5929871 168527392 /nfs/dbraw/zinc/52/73/92/168527392.db2.gz VSQUVYKQVACQSC-SECBINFHSA-N 0 3 164.252 1.747 40 0 ADABHN C[C@H](N)c1cccnc1Cl 83427502 168557219 /nfs/dbraw/zinc/55/72/19/168557219.db2.gz KRRJPKWZJVRTPE-YFKPBYRVSA-N 0 3 156.616 1.755 40 0 ADABHN C[C@H](N[C@H](C)CO)c1ccccn1 35603335 168570771 /nfs/dbraw/zinc/57/07/71/168570771.db2.gz PQOYUCXVCHZHHE-BDAKNGLRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](O)[C@H](N)c1ccccc1Cl 41203315 168584298 /nfs/dbraw/zinc/58/42/98/168584298.db2.gz ZASARIKEPRMRES-RCOVLWMOSA-N 0 3 185.654 1.721 40 0 ADABHN C[C@H]1Oc2ccc(F)cc2[C@H]1N 43633662 168673735 /nfs/dbraw/zinc/67/37/35/168673735.db2.gz TXWDZIJRNIITEM-ANLVUFKYSA-N 0 3 167.183 1.606 40 0 ADABHN Cc1cc(F)ccc1CN[C@H](C)CO 50569314 168762202 /nfs/dbraw/zinc/76/22/02/168762202.db2.gz CLIUGNXWJUUZIJ-SECBINFHSA-N 0 3 197.253 1.605 40 0 ADABHN Cc1ccc(C)c(CNCCO)c1 42210059 168804241 /nfs/dbraw/zinc/80/42/41/168804241.db2.gz FXIVNKDEUHITNZ-UHFFFAOYSA-N 0 3 179.263 1.385 40 0 ADABHN Cc1ccc(CN)n1C(C)C 78405641 168811375 /nfs/dbraw/zinc/81/13/75/168811375.db2.gz OXEASERCEBFULO-UHFFFAOYSA-N 0 3 152.241 1.836 40 0 ADABHN Cc1cccc(-n2cc(CN)nn2)c1 50224120 168860809 /nfs/dbraw/zinc/86/08/09/168860809.db2.gz CEFKWQDLEBSHQB-UHFFFAOYSA-N 0 3 188.234 1.034 40 0 ADABHN Cc1cccc(C(C)(C)N)n1 82408349 168862641 /nfs/dbraw/zinc/86/26/41/168862641.db2.gz NAOVKAMEEARPFF-UHFFFAOYSA-N 0 3 150.225 1.584 40 0 ADABHN Cc1cccc2c1O[C@H](C)[C@@H]2N 43633430 168879981 /nfs/dbraw/zinc/87/99/81/168879981.db2.gz RQUCRIJKSDYEDL-APPZFPTMSA-N 0 3 163.220 1.776 40 0 ADABHN Cc1occc1-c1n[nH]c([C@@H](C)N)n1 95534646 169008537 /nfs/dbraw/zinc/00/85/37/169008537.db2.gz JHIFNGZZTIUBBD-RXMQYKEDSA-N 0 3 192.222 1.393 40 0 ADABHN Cc1occc1-c1n[nH]c([C@H](C)N)n1 95534647 169009179 /nfs/dbraw/zinc/00/91/79/169009179.db2.gz JHIFNGZZTIUBBD-YFKPBYRVSA-N 0 3 192.222 1.393 40 0 ADABHN Cc1occc1C(=O)OCCN(C)C 5361079 169011028 /nfs/dbraw/zinc/01/10/28/169011028.db2.gz LRNLAACHKOAHHF-UHFFFAOYSA-N 0 3 197.234 1.306 40 0 ADABHN Clc1cc2c(cn1)CNCC2 85210613 169022132 /nfs/dbraw/zinc/02/21/32/169022132.db2.gz ILZWVKZOOVYENC-UHFFFAOYSA-N 0 3 168.627 1.381 40 0 in-vitro ADABHN Clc1ccc(CNC2CC2)cn1 58824651 169022732 /nfs/dbraw/zinc/02/27/32/169022732.db2.gz AQFBPRSYDFQSPO-UHFFFAOYSA-N 0 3 182.654 1.987 40 0 ADABHN Clc1ccc2c(n1)CNCC2 83428683 169023121 /nfs/dbraw/zinc/02/31/21/169023121.db2.gz UMRCWOAXMHFJLV-UHFFFAOYSA-N 0 3 168.627 1.381 40 0 ADABHN Clc1ccc2c(n1)OCCNC2 85210308 169023405 /nfs/dbraw/zinc/02/34/05/169023405.db2.gz KRBMQTOIVNHMQN-UHFFFAOYSA-N 0 3 184.626 1.217 40 0 ADABHN Clc1cnc2c(c1)CCNC2 95642440 169026201 /nfs/dbraw/zinc/02/62/01/169026201.db2.gz RJRJQGAFWOJACM-UHFFFAOYSA-N 0 3 168.627 1.381 40 0 ADABHN Clc1cnc2c(c1)CNCC2 77031725 169026482 /nfs/dbraw/zinc/02/64/82/169026482.db2.gz IBQJGLYZUNTGQZ-UHFFFAOYSA-N 0 3 168.627 1.381 40 0 ADABHN Cn1c(-c2ccccc2F)cnc1N 199791673 169029588 /nfs/dbraw/zinc/02/95/88/169029588.db2.gz YYZVMKRCEFFUAM-UHFFFAOYSA-N 0 3 191.209 1.808 40 0 ADABHN Cn1c(-c2cccc(F)c2)cnc1N 39320392 169029866 /nfs/dbraw/zinc/02/98/66/169029866.db2.gz WJCFNBGPGSPYRW-UHFFFAOYSA-N 0 3 191.209 1.808 40 0 ADABHN Cn1c(CN)ccc1Cc1ccco1 226021245 169033193 /nfs/dbraw/zinc/03/31/93/169033193.db2.gz ZRFRMISIFMWKFB-UHFFFAOYSA-N 0 3 190.246 1.668 40 0 ADABHN Cn1cc(-c2ccc(F)cc2)nc1N 199560724 169034525 /nfs/dbraw/zinc/03/45/25/169034525.db2.gz LTIILFBCWJJJMH-UHFFFAOYSA-N 0 3 191.209 1.808 40 0 ADABHN Cn1cc(-c2ccccc2F)nc1N 199559983 169034871 /nfs/dbraw/zinc/03/48/71/169034871.db2.gz RGMINYBMQVOIOL-UHFFFAOYSA-N 0 3 191.209 1.808 40 0 ADABHN Cn1cc(CN)c(C(C)(C)C)n1 11920337 169038867 /nfs/dbraw/zinc/03/88/67/169038867.db2.gz IPFAOXXRUOBBGK-UHFFFAOYSA-N 0 3 167.256 1.176 40 0 ADABHN Cn1cc(Cc2ccccc2)nc1N 13833530 169039673 /nfs/dbraw/zinc/03/96/73/169039673.db2.gz YAKHCCGVRHBRAC-UHFFFAOYSA-N 0 3 187.246 1.593 40 0 ADABHN Cn1cccc1CN1CCCC1 5425190 169050019 /nfs/dbraw/zinc/05/00/19/169050019.db2.gz NASIBEVKLOXMPP-UHFFFAOYSA-N 0 3 164.252 1.621 40 0 ADABHN Cn1ccnc1[C@H]1CCCCN1 20418097 169053706 /nfs/dbraw/zinc/05/37/06/169053706.db2.gz IEYNKTLWCMCJTK-MRVPVSSYSA-N 0 3 165.240 1.235 40 0 ADABHN Cn1ccnc1[C@@H]1CCCCN1 20418094 169054690 /nfs/dbraw/zinc/05/46/90/169054690.db2.gz IEYNKTLWCMCJTK-QMMMGPOBSA-N 0 3 165.240 1.235 40 0 ADABHN Cn1nc(CN)cc1-c1ccccc1 12370324 169060879 /nfs/dbraw/zinc/06/08/79/169060879.db2.gz QUPQCDFVZUNOJX-UHFFFAOYSA-N 0 3 187.246 1.546 40 0 in-vitro ADABHN FC(F)(F)C1=CC=NCCN1 19957606 169071552 /nfs/dbraw/zinc/07/15/52/169071552.db2.gz BTSAQDCLUZDSOR-UHFFFAOYSA-N 0 3 164.130 1.107 40 0 ADABHN FC(F)(F)c1cc2c(o1)CCNC2 82888945 169072390 /nfs/dbraw/zinc/07/23/90/169072390.db2.gz NRWBPACSEZXRLE-UHFFFAOYSA-N 0 3 191.152 1.944 40 0 ADABHN FC(F)(F)[C@H]1[C@H]2CCCN[C@@H]12 39947701 169073047 /nfs/dbraw/zinc/07/30/47/169073047.db2.gz CEPLETWJBJZUIU-NGJCXOISSA-N 0 3 165.158 1.547 40 0 ADABHN FC[C@H]1CCCN1CC1=CCCOC1 336317594 169078239 /nfs/dbraw/zinc/07/82/39/169078239.db2.gz MWPDARFLTDZGEJ-LLVKDONJSA-N 0 3 199.269 1.767 40 0 ADABHN FC[C@@H]1CCCN1CC1=CCCOC1 336317595 169078748 /nfs/dbraw/zinc/07/87/48/169078748.db2.gz MWPDARFLTDZGEJ-NSHDSACASA-N 0 3 199.269 1.767 40 0 ADABHN F[C@H]1CNCC[C@H]1C1CCC1 95704800 169080561 /nfs/dbraw/zinc/08/05/61/169080561.db2.gz BPBZZUIWAPZSOJ-IUCAKERBSA-N 0 3 157.232 1.734 40 0 ADABHN Fc1cc2c(cc1F)CNC2 95347427 169082052 /nfs/dbraw/zinc/08/20/52/169082052.db2.gz OOTOCEVRELBOSL-UHFFFAOYSA-N 0 3 155.147 1.568 40 0 ADABHN Fc1ccc(F)c(OC2CNC2)c1 70820007 169083092 /nfs/dbraw/zinc/08/30/92/169083092.db2.gz XECNNPZISUHUNI-UHFFFAOYSA-N 0 3 185.173 1.315 40 0 ADABHN Fc1ccc2c(c1)OCC[C@@]21CCN1 306145885 169083967 /nfs/dbraw/zinc/08/39/67/169083967.db2.gz URODBDFRHKKWST-NSHDSACASA-N 0 3 193.221 1.797 40 0 ADABHN Fc1ccc2c(c1)OCC[C@]21CCN1 306145884 169084535 /nfs/dbraw/zinc/08/45/35/169084535.db2.gz URODBDFRHKKWST-LLVKDONJSA-N 0 3 193.221 1.797 40 0 ADABHN Fc1ccc2c(c1)[C@]1(CCN1)CCO2 306145681 169085106 /nfs/dbraw/zinc/08/51/06/169085106.db2.gz NJAMMIHXOBMUNB-NSHDSACASA-N 0 3 193.221 1.797 40 0 ADABHN Fc1ccc2c(c1)[C@@]1(CCN1)CCO2 306145680 169085110 /nfs/dbraw/zinc/08/51/10/169085110.db2.gz NJAMMIHXOBMUNB-LLVKDONJSA-N 0 3 193.221 1.797 40 0 ADABHN Fc1cccc(OC2CNC2)c1F 62615173 169085355 /nfs/dbraw/zinc/08/53/55/169085355.db2.gz TXTVXNRODZFMEX-UHFFFAOYSA-N 0 3 185.173 1.315 40 0 ADABHN Fc1cccc(C[C@@H]2CNCCO2)c1 71507037 169085530 /nfs/dbraw/zinc/08/55/30/169085530.db2.gz YEWQLLVTLVSGCR-LLVKDONJSA-N 0 3 195.237 1.357 40 0 ADABHN Fc1cccc(C[C@H]2CNCCO2)c1 71507038 169085972 /nfs/dbraw/zinc/08/59/72/169085972.db2.gz YEWQLLVTLVSGCR-NSHDSACASA-N 0 3 195.237 1.357 40 0 ADABHN Fc1cccc2c1CNCCC2 96526124 169087779 /nfs/dbraw/zinc/08/77/79/169087779.db2.gz ZLJPRYAWVBYMNU-UHFFFAOYSA-N 0 3 165.211 1.862 40 0 ADABHN Fc1ccccc1C[C@H]1CNCCO1 71507034 169088110 /nfs/dbraw/zinc/08/81/10/169088110.db2.gz QDVVZOGDJMSSLQ-JTQLQIEISA-N 0 3 195.237 1.357 40 0 ADABHN Fc1ccccc1C[C@@H]1CNCCO1 71507033 169088427 /nfs/dbraw/zinc/08/84/27/169088427.db2.gz QDVVZOGDJMSSLQ-SNVBAGLBSA-N 0 3 195.237 1.357 40 0 ADABHN N=C(N)Oc1ccc(Cl)cc1 1670681 169139414 /nfs/dbraw/zinc/13/94/14/169139414.db2.gz AXJWTRIFRLYPEF-UHFFFAOYSA-N 0 3 170.599 1.612 40 0 ADABHN N=C(N)c1cc(F)ccc1F 1437480 169139579 /nfs/dbraw/zinc/13/95/79/169139579.db2.gz USLJPLCTOMDPMF-UHFFFAOYSA-N 0 3 156.135 1.249 40 0 in-vitro ADABHN N=C(N)c1cc(F)c(Cl)cc1F 117414964 169139623 /nfs/dbraw/zinc/13/96/23/169139623.db2.gz YVJCVIGJLDEONB-UHFFFAOYSA-N 0 3 190.580 1.902 40 0 ADABHN N=C(N)c1cc2ccccc2oc1=O 5604910 169139978 /nfs/dbraw/zinc/13/99/78/169139978.db2.gz LTHZWJRECGWVPK-UHFFFAOYSA-N 0 3 188.186 1.077 40 0 ADABHN N=C(N)c1cc(F)c(F)c(F)c1F 1442871 169140237 /nfs/dbraw/zinc/14/02/37/169140237.db2.gz GWGYDRLEQHDALW-UHFFFAOYSA-N 0 3 192.115 1.527 40 0 ADABHN N=C(N)c1cccc(-c2ccncc2)n1 67173629 169140674 /nfs/dbraw/zinc/14/06/74/169140674.db2.gz DENLQFGSVCWNIR-UHFFFAOYSA-N 0 3 198.229 1.428 40 0 ADABHN N=C(N)c1cccc(-c2cccnc2)n1 67173627 169141520 /nfs/dbraw/zinc/14/15/20/169141520.db2.gz OGEUBIGCKMRTKX-UHFFFAOYSA-N 0 3 198.229 1.428 40 0 ADABHN N=C(N)c1cccc(F)c1F 1437474 169141656 /nfs/dbraw/zinc/14/16/56/169141656.db2.gz PURKPCSWBVOSQH-UHFFFAOYSA-N 0 3 156.135 1.249 40 0 in-vitro ADABHN N=C(N)c1cccc(-c2ccccn2)n1 67173626 169141753 /nfs/dbraw/zinc/14/17/53/169141753.db2.gz MUMXOFRZTRFPJF-UHFFFAOYSA-N 0 3 198.229 1.428 40 0 ADABHN N=C(NO)c1ccc2[nH]ccc2c1 2547401 169143592 /nfs/dbraw/zinc/14/35/92/169143592.db2.gz DHTQQBRENWRGQL-UHFFFAOYSA-N 0 3 175.191 1.472 40 0 ADABHN NC1C2(CCCC2)OC12CCCC2 225751316 169172206 /nfs/dbraw/zinc/17/22/06/169172206.db2.gz HVADXKMDQAXXQQ-UHFFFAOYSA-N 0 3 181.279 1.970 40 0 ADABHN NC[C@@H](N)c1c(F)cccc1Cl 35677132 169203150 /nfs/dbraw/zinc/20/31/50/169203150.db2.gz YZBHCQJZLXTAEG-SSDOTTSWSA-N 0 3 188.633 1.438 40 0 ADABHN NC[C@@H](O)c1cc2ccccc2o1 39299419 169204283 /nfs/dbraw/zinc/20/42/83/169204283.db2.gz BCJVOWVMKNRFIY-MRVPVSSYSA-N 0 3 177.203 1.425 40 0 ADABHN NC[C@@H]1CC(c2ccccc2F)=NO1 69978452 169206088 /nfs/dbraw/zinc/20/60/88/169206088.db2.gz FQPLVBKEQMQYBL-ZETCQYMHSA-N 0 3 194.209 1.277 40 0 ADABHN NC[C@@H](c1ccccn1)N1CCCC1 19265416 169206165 /nfs/dbraw/zinc/20/61/65/169206165.db2.gz UOJTXPPLRYKTLL-NSHDSACASA-N 0 3 191.278 1.177 40 0 ADABHN NC[C@@H]1CC(c2cccc(F)c2)=NO1 69978070 169206621 /nfs/dbraw/zinc/20/66/21/169206621.db2.gz ILAGTSLRQQQMJU-VIFPVBQESA-N 0 3 194.209 1.277 40 0 ADABHN NC[C@@H]1CC(c2ccccc2)=NO1 39331891 169206818 /nfs/dbraw/zinc/20/68/18/169206818.db2.gz LUVOYHINQVUVDI-VIFPVBQESA-N 0 3 176.219 1.138 40 0 ADABHN NC[C@@H]1CC(c2ccc(F)cc2)=NO1 69978151 169206970 /nfs/dbraw/zinc/20/69/70/169206970.db2.gz JZXNYFFVGKWTHC-VIFPVBQESA-N 0 3 194.209 1.277 40 0 ADABHN NC[C@H](N)c1c(F)cccc1Cl 35677133 169213262 /nfs/dbraw/zinc/21/32/62/169213262.db2.gz YZBHCQJZLXTAEG-ZETCQYMHSA-N 0 3 188.633 1.438 40 0 ADABHN NC[C@H](c1ccccn1)N1CCCC1 19265414 169213550 /nfs/dbraw/zinc/21/35/50/169213550.db2.gz UOJTXPPLRYKTLL-LLVKDONJSA-N 0 3 191.278 1.177 40 0 ADABHN NC[C@H](O)c1cc2ccccc2o1 39299420 169214094 /nfs/dbraw/zinc/21/40/94/169214094.db2.gz BCJVOWVMKNRFIY-QMMMGPOBSA-N 0 3 177.203 1.425 40 0 ADABHN NC[C@H]1CC(c2ccccc2)=NO1 39331892 169214750 /nfs/dbraw/zinc/21/47/50/169214750.db2.gz LUVOYHINQVUVDI-SECBINFHSA-N 0 3 176.219 1.138 40 0 ADABHN NC[C@H]1CC(c2cccc(F)c2)=NO1 69978074 169214858 /nfs/dbraw/zinc/21/48/58/169214858.db2.gz ILAGTSLRQQQMJU-SECBINFHSA-N 0 3 194.209 1.277 40 0 ADABHN NC[C@H]1CC(c2ccccc2F)=NO1 69978455 169215353 /nfs/dbraw/zinc/21/53/53/169215353.db2.gz FQPLVBKEQMQYBL-SSDOTTSWSA-N 0 3 194.209 1.277 40 0 ADABHN NC[C@H]1CC(c2ccc(F)cc2)=NO1 69978154 169215355 /nfs/dbraw/zinc/21/53/55/169215355.db2.gz JZXNYFFVGKWTHC-SECBINFHSA-N 0 3 194.209 1.277 40 0 ADABHN NCc1cc(C(F)(F)F)ccc1N 15442450 169218405 /nfs/dbraw/zinc/21/84/05/169218405.db2.gz QUVMBUDSNDEGEU-UHFFFAOYSA-N 0 3 190.168 1.746 40 0 ADABHN NCc1c(C2CC2)csc1N 242718371 169218612 /nfs/dbraw/zinc/21/86/12/169218612.db2.gz XLOYMCVPYSVMSP-UHFFFAOYSA-N 0 3 168.265 1.666 40 0 ADABHN [NH3+]Cc1c([O-])cnc2ccccc12 82868209 169218845 /nfs/dbraw/zinc/21/88/45/169218845.db2.gz KNRZHRSHJXZECA-UHFFFAOYSA-N 0 3 174.203 1.399 40 0 ADABHN NCc1cc(Cl)c(Cl)cn1 95761792 169218948 /nfs/dbraw/zinc/21/89/48/169218948.db2.gz ICHGQTLJSQPDBG-UHFFFAOYSA-N 0 3 177.034 1.847 40 0 ADABHN NCc1cc(-c2ccc(F)cc2)n[nH]1 20270442 169219021 /nfs/dbraw/zinc/21/90/21/169219021.db2.gz MIJIFNANGCFMAT-UHFFFAOYSA-N 0 3 191.209 1.675 40 0 ADABHN NCc1c2c(c[nH]c1=O)CCCCC2 72226582 169219203 /nfs/dbraw/zinc/21/92/03/169219203.db2.gz IBOAHVBZEAERTB-UHFFFAOYSA-N 0 3 192.262 1.103 40 0 ADABHN NCc1cc(-c2ccccc2)ncn1 20383896 169219620 /nfs/dbraw/zinc/21/96/20/169219620.db2.gz JMZVWZAKTSCVEH-UHFFFAOYSA-N 0 3 185.230 1.602 40 0 ADABHN NCc1cc2c([nH]c1=O)CCCCC2 43404654 169219969 /nfs/dbraw/zinc/21/99/69/169219969.db2.gz VZRWKYCLOHYYLX-UHFFFAOYSA-N 0 3 192.262 1.103 40 0 ADABHN NCc1cc(F)c(F)c(F)c1F 2382110 169220247 /nfs/dbraw/zinc/22/02/47/169220247.db2.gz HHYMPXUXPDPZGK-UHFFFAOYSA-N 0 3 179.116 1.702 40 0 ADABHN NCc1cc2c(F)cccc2[nH]1 82632618 169220675 /nfs/dbraw/zinc/22/06/75/169220675.db2.gz BTLUBZYXSCWKAL-UHFFFAOYSA-N 0 3 164.183 1.766 40 0 ADABHN NCc1cc(N)ccc1OC(F)F 82636068 169220972 /nfs/dbraw/zinc/22/09/72/169220972.db2.gz VYXDTTHDLDGYNB-UHFFFAOYSA-N 0 3 188.177 1.329 40 0 ADABHN NCc1cc2occc2cn1 82840012 169221580 /nfs/dbraw/zinc/22/15/80/169221580.db2.gz XZBWBNQBZNQISJ-UHFFFAOYSA-N 0 3 148.165 1.287 40 0 ADABHN NCc1ccc(Cl)cc1N 39225409 169221588 /nfs/dbraw/zinc/22/15/88/169221588.db2.gz SRJQMTVOAGWOGP-UHFFFAOYSA-N 0 3 156.616 1.381 40 0 ADABHN NCc1ccc(C(F)(F)F)[nH]c1=O 72226561 169221649 /nfs/dbraw/zinc/22/16/49/169221649.db2.gz XHUAJUBZFDTRNJ-UHFFFAOYSA-N 0 3 192.140 1.265 40 0 ADABHN NCc1ccc(-c2ccco2)nc1 12370509 169221651 /nfs/dbraw/zinc/22/16/51/169221651.db2.gz WEPDEUMTQHBFOQ-UHFFFAOYSA-N 0 3 174.203 1.800 40 0 in-vitro ADABHN NCc1ccc(Cl)c(Cl)n1 95930262 169221737 /nfs/dbraw/zinc/22/17/37/169221737.db2.gz SKEILFXWRQXZDR-UHFFFAOYSA-N 0 3 177.034 1.847 40 0 ADABHN NCc1cc2ccncc2[nH]1 45328813 169221796 /nfs/dbraw/zinc/22/17/96/169221796.db2.gz FWCIMVWRHMVZNJ-UHFFFAOYSA-N 0 3 147.181 1.022 40 0 ADABHN NCc1ccc(-c2ccccn2)nc1 67175988 169221811 /nfs/dbraw/zinc/22/18/11/169221811.db2.gz YUSGCLPSBBEIKG-UHFFFAOYSA-N 0 3 185.230 1.602 40 0 ADABHN NCc1cc2ccoc2cn1 82408785 169221860 /nfs/dbraw/zinc/22/18/60/169221860.db2.gz VXNWPQZHJFREMF-UHFFFAOYSA-N 0 3 148.165 1.287 40 0 ADABHN NCc1ccc(Cl)nc1Cl 34567491 169221894 /nfs/dbraw/zinc/22/18/94/169221894.db2.gz NGFZWMGHYIIRAF-UHFFFAOYSA-N 0 3 177.034 1.847 40 0 ADABHN NCc1cc2ncccc2[nH]1 45328854 169221897 /nfs/dbraw/zinc/22/18/97/169221897.db2.gz MOXYTDCSLMGIAY-UHFFFAOYSA-N 0 3 147.181 1.022 40 0 ADABHN NCc1ccc(CC(F)(F)F)nc1 95761027 169222297 /nfs/dbraw/zinc/22/22/97/169222297.db2.gz MHGLKEFMBVMCEX-UHFFFAOYSA-N 0 3 190.168 1.645 40 0 ADABHN NCc1cc2sccc2cn1 82851041 169222679 /nfs/dbraw/zinc/22/26/79/169222679.db2.gz FTZYNKDAKJGDFE-UHFFFAOYSA-N 0 3 164.233 1.755 40 0 ADABHN NCc1ccc(-c2ccoc2)nc1 215686846 169222850 /nfs/dbraw/zinc/22/28/50/169222850.db2.gz WUWYDYMDAYQQQS-UHFFFAOYSA-N 0 3 174.203 1.800 40 0 ADABHN NCc1ccc(Cc2ccco2)[nH]1 226020999 169222909 /nfs/dbraw/zinc/22/29/09/169222909.db2.gz LAGHBRFZBNEHDE-UHFFFAOYSA-N 0 3 176.219 1.657 40 0 ADABHN [NH3+]Cc1ccc([O-])c(C(F)(F)F)c1 70953304 169223440 /nfs/dbraw/zinc/22/34/40/169223440.db2.gz WTLFSCQLSNFKJQ-UHFFFAOYSA-N 0 3 191.152 1.870 40 0 ADABHN NCc1ccc2[nH]ccc2c1F 82404342 169223462 /nfs/dbraw/zinc/22/34/62/169223462.db2.gz BVWRIPUZYDAEEI-UHFFFAOYSA-N 0 3 164.183 1.766 40 0 ADABHN NCc1ccc(OC(F)(F)F)cn1 95760858 169223474 /nfs/dbraw/zinc/22/34/74/169223474.db2.gz MJBUPFGGAIAROY-UHFFFAOYSA-N 0 3 192.140 1.439 40 0 ADABHN NCc1cccc(F)c1N1CCCC1 82637253 169224100 /nfs/dbraw/zinc/22/41/00/169224100.db2.gz OPSYCSRZKCZDLH-UHFFFAOYSA-N 0 3 194.253 1.885 40 0 ADABHN NCc1ccc2occc2n1 39050948 169224189 /nfs/dbraw/zinc/22/41/89/169224189.db2.gz ZDAHRAQMSGVKSJ-UHFFFAOYSA-N 0 3 148.165 1.287 40 0 ADABHN NCc1cccc(F)c1NC1CC1 82634942 169224270 /nfs/dbraw/zinc/22/42/70/169224270.db2.gz BGIJJSXVFKTCBW-UHFFFAOYSA-N 0 3 180.226 1.859 40 0 ADABHN NCc1ccccc1OC1CC1 95709758 169224294 /nfs/dbraw/zinc/22/42/94/169224294.db2.gz BEECGMSBYSBHBU-UHFFFAOYSA-N 0 3 163.220 1.687 40 0 ADABHN NCc1ccc[nH]c1=S 83339481 169224465 /nfs/dbraw/zinc/22/44/65/169224465.db2.gz IEXZSSXEJVRMHL-UHFFFAOYSA-N 0 3 140.211 1.203 40 0 ADABHN NCc1ccccc1C(=O)NC1CC1 40539272 169224484 /nfs/dbraw/zinc/22/44/84/169224484.db2.gz OAGUMQNLPCERQH-UHFFFAOYSA-N 0 3 190.246 1.038 40 0 ADABHN NCc1cccc(C(F)(F)F)c1N 2540126 169224511 /nfs/dbraw/zinc/22/45/11/169224511.db2.gz WVJNRAAWYCHNFB-UHFFFAOYSA-N 0 3 190.168 1.746 40 0 ADABHN NCc1cccc2c1CCC(=O)N2 82868916 169224797 /nfs/dbraw/zinc/22/47/97/169224797.db2.gz VWAQFYBSVCGWDL-UHFFFAOYSA-N 0 3 176.219 1.030 40 0 ADABHN NCc1ccn(CC2CCCCC2)n1 70630948 169225245 /nfs/dbraw/zinc/22/52/45/169225245.db2.gz BXXHMEPQVQZUBR-UHFFFAOYSA-N 0 3 193.294 1.922 40 0 ADABHN NCc1cccn1Cc1ccccc1 20865128 169225297 /nfs/dbraw/zinc/22/52/97/169225297.db2.gz JAPGDYZHTAFVMD-UHFFFAOYSA-N 0 3 186.258 1.995 40 0 ADABHN NCc1ccn(CC2CCC2)n1 96524112 169225529 /nfs/dbraw/zinc/22/55/29/169225529.db2.gz QDSHGSYJKHGLBZ-UHFFFAOYSA-N 0 3 165.240 1.142 40 0 ADABHN NCc1cn(-c2ccc(F)cc2)cn1 82530391 169225548 /nfs/dbraw/zinc/22/55/48/169225548.db2.gz ILARRMUNKGNNBR-UHFFFAOYSA-N 0 3 191.209 1.470 40 0 ADABHN NCc1cccnc1NC1CC1 40538162 169225570 /nfs/dbraw/zinc/22/55/70/169225570.db2.gz NPUKZNOVDWMPCY-UHFFFAOYSA-N 0 3 163.224 1.115 40 0 ADABHN NCc1ccoc1C(F)F 217642875 169225765 /nfs/dbraw/zinc/22/57/65/169225765.db2.gz ZSCCTNFBUAEUHF-UHFFFAOYSA-N 0 3 147.124 1.676 40 0 ADABHN NCc1ccnc(F)c1Cl 95761166 169225803 /nfs/dbraw/zinc/22/58/03/169225803.db2.gz QIRULNRWFDIVFZ-UHFFFAOYSA-N 0 3 160.579 1.333 40 0 ADABHN NCc1cn(-c2ccccc2F)cn1 82530390 169226266 /nfs/dbraw/zinc/22/62/66/169226266.db2.gz LTVKPAUFAAXVTI-UHFFFAOYSA-N 0 3 191.209 1.470 40 0 ADABHN NCc1ccnc(-c2ccco2)c1 166176911 169226280 /nfs/dbraw/zinc/22/62/80/169226280.db2.gz UGFCCZPDGDQYMY-UHFFFAOYSA-N 0 3 174.203 1.800 40 0 ADABHN NCc1cn(C2CCCCC2)cn1 82529582 169226285 /nfs/dbraw/zinc/22/62/85/169226285.db2.gz DLYLDSCCWDTLDT-UHFFFAOYSA-N 0 3 179.267 1.847 40 0 ADABHN NCc1cn(-c2ccccc2)cn1 82529271 169226410 /nfs/dbraw/zinc/22/64/10/169226410.db2.gz SJCSYEOLIVXTHB-UHFFFAOYSA-N 0 3 173.219 1.331 40 0 ADABHN NCc1cnc(Cl)c(F)c1 66322841 169226558 /nfs/dbraw/zinc/22/65/58/169226558.db2.gz WWEHSVLHWVCRCW-UHFFFAOYSA-N 0 3 160.579 1.333 40 0 ADABHN NCc1cnn(C2CCCC2)c1 40538514 169226609 /nfs/dbraw/zinc/22/66/09/169226609.db2.gz CTRUROUVGOPCRQ-UHFFFAOYSA-N 0 3 165.240 1.457 40 0 ADABHN NCc1cnn(CC2CCCC2)c1 54716800 169226744 /nfs/dbraw/zinc/22/67/44/169226744.db2.gz MLKMNTUJYJHVFZ-UHFFFAOYSA-N 0 3 179.267 1.532 40 0 ADABHN NCc1cnc(C2CCOCC2)s1 52176089 169226785 /nfs/dbraw/zinc/22/67/85/169226785.db2.gz GEQSQVGBZBIJIR-UHFFFAOYSA-N 0 3 198.291 1.496 40 0 ADABHN NCc1cnc2ncccc2c1 20441669 169226830 /nfs/dbraw/zinc/22/68/30/169226830.db2.gz IXGDMBDVPONDCG-UHFFFAOYSA-N 0 3 159.192 1.089 40 0 ADABHN NCc1cncc(-c2ccco2)c1 91351645 169227371 /nfs/dbraw/zinc/22/73/71/169227371.db2.gz CWRHKGXHNPOMKD-UHFFFAOYSA-N 0 3 174.203 1.800 40 0 in-vitro ADABHN NCc1cnc(C2CC2)s1 40996513 169227379 /nfs/dbraw/zinc/22/73/79/169227379.db2.gz CFGIVYIJIXFTCE-UHFFFAOYSA-N 0 3 154.238 1.479 40 0 ADABHN NCc1cnccc1NCC1CC1 217525575 169227397 /nfs/dbraw/zinc/22/73/97/169227397.db2.gz RGARPPYSXGRBCG-UHFFFAOYSA-N 0 3 177.251 1.362 40 0 ADABHN NCc1cnccc1NC1CC1 166358015 169227416 /nfs/dbraw/zinc/22/74/16/169227416.db2.gz ZTXVXJISFCGICL-UHFFFAOYSA-N 0 3 163.224 1.115 40 0 ADABHN NCc1cnccc1N1CCCC1 83272710 169227433 /nfs/dbraw/zinc/22/74/33/169227433.db2.gz JDIOHUJLJBILAS-UHFFFAOYSA-N 0 3 177.251 1.141 40 0 ADABHN NCc1cncc2c1CCCC2 84308834 169227509 /nfs/dbraw/zinc/22/75/09/169227509.db2.gz ABJWFCIBTLDZPZ-UHFFFAOYSA-N 0 3 162.236 1.419 40 0 ADABHN NCc1cncn1C1CCCCC1 20440732 169227543 /nfs/dbraw/zinc/22/75/43/169227543.db2.gz NDIGJHIYXLTFOH-UHFFFAOYSA-N 0 3 179.267 1.847 40 0 ADABHN NCc1cnoc1-c1ccccc1 42188663 169227690 /nfs/dbraw/zinc/22/76/90/169227690.db2.gz AWVRSYOBNPKCNR-UHFFFAOYSA-N 0 3 174.203 1.800 40 0 ADABHN NCc1cncc(C(F)F)c1 107267922 169227715 /nfs/dbraw/zinc/22/77/15/169227715.db2.gz WMXKXSRXJDVHMA-UHFFFAOYSA-N 0 3 158.151 1.478 40 0 ADABHN NCc1csc(C2CCC2)n1 83123502 169228632 /nfs/dbraw/zinc/22/86/32/169228632.db2.gz TUHRSJHMBIECGE-UHFFFAOYSA-N 0 3 168.265 1.869 40 0 ADABHN NCc1[nH]nc2ccc(F)cc12 82855971 169228778 /nfs/dbraw/zinc/22/87/78/169228778.db2.gz ULVMOHBSZPOXGH-UHFFFAOYSA-N 0 3 165.171 1.161 40 0 ADABHN NCc1nc(C2CC2)n2c1CCCC2 83982316 169228851 /nfs/dbraw/zinc/22/88/51/169228851.db2.gz XCVHJMFHDOTEPF-UHFFFAOYSA-N 0 3 191.278 1.556 40 0 ADABHN NCc1nc(C2CC2)n2ccccc12 20222746 169228902 /nfs/dbraw/zinc/22/89/02/169228902.db2.gz XZAZPPKPLLMANW-UHFFFAOYSA-N 0 3 187.246 1.670 40 0 ADABHN NCc1csc2cncnc12 35269817 169228906 /nfs/dbraw/zinc/22/89/06/169228906.db2.gz WSFHEMNSJICJFS-UHFFFAOYSA-N 0 3 165.221 1.150 40 0 ADABHN NCc1coc2cccc(O)c12 82632581 169229229 /nfs/dbraw/zinc/22/92/29/169229229.db2.gz PFNYXHZYCPYJGT-UHFFFAOYSA-N 0 3 163.176 1.597 40 0 ADABHN NCc1n[nH]c2cccc(F)c12 76595007 169229340 /nfs/dbraw/zinc/22/93/40/169229340.db2.gz VPPDILADYIGTEO-UHFFFAOYSA-N 0 3 165.171 1.161 40 0 ADABHN NCc1nc(Cl)ccc1Cl 83340292 169229774 /nfs/dbraw/zinc/22/97/74/169229774.db2.gz NGQGNFVGJLGGDF-UHFFFAOYSA-N 0 3 177.034 1.847 40 0 ADABHN NCc1nc(Cl)n2c1CCCC2 225746734 169229953 /nfs/dbraw/zinc/22/99/53/169229953.db2.gz NGAJJHWUJHDHDO-UHFFFAOYSA-N 0 3 185.658 1.332 40 0 ADABHN NCc1[nH]nc2c(F)cccc12 75884126 169230071 /nfs/dbraw/zinc/23/00/71/169230071.db2.gz KXELRKFBLOZUMA-UHFFFAOYSA-N 0 3 165.171 1.161 40 0 ADABHN NCc1nccnc1-c1ccco1 215679967 169230592 /nfs/dbraw/zinc/23/05/92/169230592.db2.gz HUHGVWNEEIVHFF-UHFFFAOYSA-N 0 3 175.191 1.195 40 0 ADABHN NCc1nccc2occc12 38995599 169230897 /nfs/dbraw/zinc/23/08/97/169230897.db2.gz LEIOGZKIEATVAJ-UHFFFAOYSA-N 0 3 148.165 1.287 40 0 ADABHN NCc1nccc2ccoc12 39038179 169231404 /nfs/dbraw/zinc/23/14/04/169231404.db2.gz AACZJEXMQIRJJB-UHFFFAOYSA-N 0 3 148.165 1.287 40 0 ADABHN NCc1nccc2[nH]ccc12 21020018 169231553 /nfs/dbraw/zinc/23/15/53/169231553.db2.gz UEBAOVJOSUDMQO-UHFFFAOYSA-N 0 3 147.181 1.022 40 0 ADABHN NCc1nccnc1-c1ccsc1 215679901 169231606 /nfs/dbraw/zinc/23/16/06/169231606.db2.gz DFTTVCMHIKNQAY-UHFFFAOYSA-N 0 3 191.259 1.664 40 0 ADABHN NNc1nccc(C(F)(F)F)c1F 104570063 169239699 /nfs/dbraw/zinc/23/96/99/169239699.db2.gz LPYOTMFNDMXIFN-UHFFFAOYSA-N 0 3 195.119 1.525 40 0 ADABHN N[C@@H](CCO)c1sccc1Cl 44235350 169244108 /nfs/dbraw/zinc/24/41/08/169244108.db2.gz REJGCSMTAUMZIO-LURJTMIESA-N 0 3 191.683 1.784 40 0 ADABHN N[C@@H](CCO)c1cc(F)cc(F)c1 44232660 169244204 /nfs/dbraw/zinc/24/42/04/169244204.db2.gz WKDMRUUZXPTMAO-VIFPVBQESA-N 0 3 187.189 1.347 40 0 ADABHN N[C@@H](CF)Cc1ccccc1 22059581 169244373 /nfs/dbraw/zinc/24/43/73/169244373.db2.gz DRCPTTFLGZCUKR-SECBINFHSA-N 0 3 153.200 1.526 40 0 in-vitro ADABHN N[C@@H](CCO)c1c(F)cccc1F 26895751 169244557 /nfs/dbraw/zinc/24/45/57/169244557.db2.gz UNFZVRPMEFMRRN-QMMMGPOBSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@@H](CCO)c1cccc(F)c1F 44232628 169244624 /nfs/dbraw/zinc/24/46/24/169244624.db2.gz UCCMLMIJLWCYFP-QMMMGPOBSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@@H](CCO)c1ccc(Cl)s1 44232968 169244629 /nfs/dbraw/zinc/24/46/29/169244629.db2.gz GNWAGCGACSWXMG-YFKPBYRVSA-N 0 3 191.683 1.784 40 0 ADABHN N[C@@H](CCO)c1cc(F)ccc1F 44232644 169244659 /nfs/dbraw/zinc/24/46/59/169244659.db2.gz MEXFKOJLSNTFBH-VIFPVBQESA-N 0 3 187.189 1.347 40 0 ADABHN N[C@@H](CCO)c1ccc(F)c(F)c1 44232652 169244954 /nfs/dbraw/zinc/24/49/54/169244954.db2.gz DOOJIZUIYUOELY-VIFPVBQESA-N 0 3 187.189 1.347 40 0 ADABHN N[C@@H](CO)c1c(F)cccc1Cl 38124684 169246217 /nfs/dbraw/zinc/24/62/17/169246217.db2.gz KLJIHOOZUUFJCV-ZETCQYMHSA-N 0 3 189.617 1.471 40 0 ADABHN N[C@@H](Cc1ccccc1)C1=NOCC1 57219073 169248228 /nfs/dbraw/zinc/24/82/28/169248228.db2.gz LLHIFUOYSVXZEC-JTQLQIEISA-N 0 3 190.246 1.333 40 0 ADABHN N[C@@H](c1ccc2c(n1)CCC2)C1CC1 242554680 169248820 /nfs/dbraw/zinc/24/88/20/169248820.db2.gz MSXFSMGZFVQJRQ-GFCCVEGCSA-N 0 3 188.274 1.980 40 0 ADABHN N[C@@H]1CCC(=O)N[C@H]1c1cccs1 57490024 169250303 /nfs/dbraw/zinc/25/03/03/169250303.db2.gz JRNRRCQSTRTISJ-HZGVNTEJSA-N 0 3 196.275 1.027 40 0 ADABHN N[C@@H]1CC(=O)c2ccc(F)cc21 57935548 169250928 /nfs/dbraw/zinc/25/09/28/169250928.db2.gz USCREVUJYBLBLI-MRVPVSSYSA-N 0 3 165.167 1.412 40 0 ADABHN N[C@@H]1CCCCCCC1=O 5840769 169251231 /nfs/dbraw/zinc/25/12/31/169251231.db2.gz STQBQZBZPIMPIP-SSDOTTSWSA-N 0 3 141.214 1.237 40 0 ADABHN N[C@@H]1CCC(=O)N[C@H]1c1ccsc1 70647518 169251364 /nfs/dbraw/zinc/25/13/64/169251364.db2.gz VUPNLBMIRHYCTI-APPZFPTMSA-N 0 3 196.275 1.027 40 0 ADABHN N[C@@H]1CCCCc2cccnc21 95930654 169251841 /nfs/dbraw/zinc/25/18/41/169251841.db2.gz UMAUGDNWWSJJFH-SECBINFHSA-N 0 3 162.236 1.808 40 0 ADABHN N[C@@H]1CCCn2cc(C3CC3)nc21 82398141 169253284 /nfs/dbraw/zinc/25/32/84/169253284.db2.gz QDKCRYCMFMLNRH-MRVPVSSYSA-N 0 3 177.251 1.554 40 0 ADABHN N[C@@H]1CCOc2cccc(F)c21 82852635 169254425 /nfs/dbraw/zinc/25/44/25/169254425.db2.gz MUOIMTYOOKUVEP-SSDOTTSWSA-N 0 3 167.183 1.608 40 0 ADABHN N[C@@H]1CCc2cc(Cl)cnc21 96029019 169255368 /nfs/dbraw/zinc/25/53/68/169255368.db2.gz UNTZQCURYGQUJJ-SSDOTTSWSA-N 0 3 168.627 1.681 40 0 ADABHN N[C@@H]1CCc2c(F)cccc2NC1=O 147955779 169255976 /nfs/dbraw/zinc/25/59/76/169255976.db2.gz MXMZKWCMCAQUQR-MRVPVSSYSA-N 0 3 194.209 1.038 40 0 ADABHN N[C@@H]1CCc2ccccc2N1 39199671 169256977 /nfs/dbraw/zinc/25/69/77/169256977.db2.gz XGKHUHWWPFOKMN-VIFPVBQESA-N 0 3 148.209 1.330 40 0 ADABHN N[C@@H]1c2ccccc2CCC[C@H]1O 30678603 169260711 /nfs/dbraw/zinc/26/07/11/169260711.db2.gz BTRCHTMVMNPPSF-GHMZBOCLSA-N 0 3 177.247 1.384 40 0 ADABHN N[C@@H]1c2ccccc2CCC[C@@H]1O 30678597 169261441 /nfs/dbraw/zinc/26/14/41/169261441.db2.gz BTRCHTMVMNPPSF-WDEREUQCSA-N 0 3 177.247 1.384 40 0 ADABHN N[C@H](CCO)c1cc(F)cc(F)c1 44232656 169264757 /nfs/dbraw/zinc/26/47/57/169264757.db2.gz WKDMRUUZXPTMAO-SECBINFHSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@H](CCO)c1ccc(F)c(F)c1 44232648 169265105 /nfs/dbraw/zinc/26/51/05/169265105.db2.gz DOOJIZUIYUOELY-SECBINFHSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@H](CCO)c1sccc1Cl 44235346 169265220 /nfs/dbraw/zinc/26/52/20/169265220.db2.gz REJGCSMTAUMZIO-ZCFIWIBFSA-N 0 3 191.683 1.784 40 0 ADABHN N[C@H](CCO)c1cccc(F)c1F 44232624 169265346 /nfs/dbraw/zinc/26/53/46/169265346.db2.gz UCCMLMIJLWCYFP-MRVPVSSYSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@H](CF)Cc1ccccc1 2576407 169265485 /nfs/dbraw/zinc/26/54/85/169265485.db2.gz DRCPTTFLGZCUKR-VIFPVBQESA-N 0 3 153.200 1.526 40 0 in-vitro ADABHN N[C@H](CCO)c1ccc(Cl)s1 44232965 169265580 /nfs/dbraw/zinc/26/55/80/169265580.db2.gz GNWAGCGACSWXMG-RXMQYKEDSA-N 0 3 191.683 1.784 40 0 ADABHN N[C@H](CCO)c1cc(F)ccc1F 44232640 169265789 /nfs/dbraw/zinc/26/57/89/169265789.db2.gz MEXFKOJLSNTFBH-SECBINFHSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@H](CCO)c1c(F)cccc1F 2535245 169265872 /nfs/dbraw/zinc/26/58/72/169265872.db2.gz UNFZVRPMEFMRRN-MRVPVSSYSA-N 0 3 187.189 1.347 40 0 ADABHN N[C@H](CO)c1cc(F)ccc1Cl 72197661 169266127 /nfs/dbraw/zinc/26/61/27/169266127.db2.gz NJCRJRKCTSAZTQ-MRVPVSSYSA-N 0 3 189.617 1.471 40 0 ADABHN N[C@H](CO)c1cc(F)cc(Cl)c1 72197657 169266682 /nfs/dbraw/zinc/26/66/82/169266682.db2.gz PSEARNCXRNCEIO-MRVPVSSYSA-N 0 3 189.617 1.471 40 0 ADABHN N[C@H](CO)c1c(F)cccc1Cl 38124683 169267011 /nfs/dbraw/zinc/26/70/11/169267011.db2.gz KLJIHOOZUUFJCV-SSDOTTSWSA-N 0 3 189.617 1.471 40 0 ADABHN N[C@H](CO)c1ccc(F)cc1Cl 72197659 169267202 /nfs/dbraw/zinc/26/72/02/169267202.db2.gz YYOIWLGZZGFMGF-MRVPVSSYSA-N 0 3 189.617 1.471 40 0 ADABHN N[C@H](Cc1ccccc1)C1=NOCC1 57219074 169267513 /nfs/dbraw/zinc/26/75/13/169267513.db2.gz LLHIFUOYSVXZEC-SNVBAGLBSA-N 0 3 190.246 1.333 40 0 ADABHN N[C@H](c1ccc2c(n1)CCC2)C1CC1 242554681 169269470 /nfs/dbraw/zinc/26/94/70/169269470.db2.gz MSXFSMGZFVQJRQ-LBPRGKRZSA-N 0 3 188.274 1.980 40 0 ADABHN N[C@H]1CC(=O)c2ccc(F)cc21 57935551 169270856 /nfs/dbraw/zinc/27/08/56/169270856.db2.gz USCREVUJYBLBLI-QMMMGPOBSA-N 0 3 165.167 1.412 40 0 ADABHN N[C@H]1CCCCc2cccnc21 95930655 169272302 /nfs/dbraw/zinc/27/23/02/169272302.db2.gz UMAUGDNWWSJJFH-VIFPVBQESA-N 0 3 162.236 1.808 40 0 ADABHN N[C@H]1CCCCCCC1=O 5049141 169272369 /nfs/dbraw/zinc/27/23/69/169272369.db2.gz STQBQZBZPIMPIP-ZETCQYMHSA-N 0 3 141.214 1.237 40 0 ADABHN N[C@H]1CCOc2c(F)cc(F)cc21 16083000 169274183 /nfs/dbraw/zinc/27/41/83/169274183.db2.gz ZKIGFYDHFRNAMR-QMMMGPOBSA-N 0 3 185.173 1.747 40 0 in-vitro ADABHN N[C@H]1CCCn2cc(C3CC3)nc21 82398140 169274315 /nfs/dbraw/zinc/27/43/15/169274315.db2.gz QDKCRYCMFMLNRH-QMMMGPOBSA-N 0 3 177.251 1.554 40 0 ADABHN N[C@H]1CCc2c(F)cccc2NC1=O 147955542 169275738 /nfs/dbraw/zinc/27/57/38/169275738.db2.gz MXMZKWCMCAQUQR-QMMMGPOBSA-N 0 3 194.209 1.038 40 0 ADABHN N[C@H]1CCc2cc(Cl)cnc21 96029018 169275767 /nfs/dbraw/zinc/27/57/67/169275767.db2.gz UNTZQCURYGQUJJ-ZETCQYMHSA-N 0 3 168.627 1.681 40 0 ADABHN N[C@H]1CC[C@H]2CCCC[C@H]2C1=O 4722144 169276086 /nfs/dbraw/zinc/27/60/86/169276086.db2.gz UULINAPUMFRYAW-HLTSFMKQSA-N 0 3 167.252 1.483 40 0 ADABHN N[C@H]1CCOc2cccc(F)c21 82852636 169276235 /nfs/dbraw/zinc/27/62/35/169276235.db2.gz MUOIMTYOOKUVEP-ZETCQYMHSA-N 0 3 167.183 1.608 40 0 ADABHN N[C@H]1CC[C@@H]2CCCC[C@H]2C1=O 4722141 169276279 /nfs/dbraw/zinc/27/62/79/169276279.db2.gz UULINAPUMFRYAW-YIZRAAEISA-N 0 3 167.252 1.483 40 0 ADABHN N[C@H]1CC[C@@H]2CCCC[C@@H]2C1=O 4722143 169276291 /nfs/dbraw/zinc/27/62/91/169276291.db2.gz UULINAPUMFRYAW-CIUDSAMLSA-N 0 3 167.252 1.483 40 0 ADABHN N[C@H]1CC[C@H]2CCCC[C@@H]2C1=O 4722145 169276301 /nfs/dbraw/zinc/27/63/01/169276301.db2.gz UULINAPUMFRYAW-VGMNWLOBSA-N 0 3 167.252 1.483 40 0 ADABHN N[C@H]1COc2c(F)cc(F)cc21 8699634 169277397 /nfs/dbraw/zinc/27/73/97/169277397.db2.gz GEGMSPAFIBENDA-ZETCQYMHSA-N 0 3 171.146 1.357 40 0 ADABHN N[C@H]1CCc2ccccc2N1 39199670 169277626 /nfs/dbraw/zinc/27/76/26/169277626.db2.gz XGKHUHWWPFOKMN-SECBINFHSA-N 0 3 148.209 1.330 40 0 ADABHN N[C@H]1c2ccccc2CCC[C@@H]1O 30678593 169281287 /nfs/dbraw/zinc/28/12/87/169281287.db2.gz BTRCHTMVMNPPSF-QWRGUYRKSA-N 0 3 177.247 1.384 40 0 ADABHN N[C@H]1c2ccccc2CCC[C@H]1O 30678601 169281583 /nfs/dbraw/zinc/28/15/83/169281583.db2.gz BTRCHTMVMNPPSF-MNOVXSKESA-N 0 3 177.247 1.384 40 0 ADABHN Nc1cc(C(F)(F)F)cc(N)n1 95930377 169285441 /nfs/dbraw/zinc/28/54/41/169285441.db2.gz HSJXBBISBKAWAL-UHFFFAOYSA-N 0 3 177.129 1.265 40 0 in-vitro ADABHN Nc1cc2c(nc1N)CCCC2 39136076 169288629 /nfs/dbraw/zinc/28/86/29/169288629.db2.gz RTODMYICZWDUMT-UHFFFAOYSA-N 0 3 163.224 1.125 40 0 ADABHN Nc1cc2c(cc1F)CNCC2 97062538 169289045 /nfs/dbraw/zinc/28/90/45/169289045.db2.gz NNAHQMFKVYLHRC-UHFFFAOYSA-N 0 3 166.199 1.054 40 0 ADABHN Nc1cc2c(cc1Cl)CNC2 45328703 169289179 /nfs/dbraw/zinc/28/91/79/169289179.db2.gz CSFOLQYOILLXDX-UHFFFAOYSA-N 0 3 168.627 1.525 40 0 ADABHN Nc1ccc(C2=NO[C@H]3C[C@@H]23)cc1 217839315 169291472 /nfs/dbraw/zinc/29/14/72/169291472.db2.gz WLEQEBALFUGCCK-BDAKNGLRSA-N 0 3 174.203 1.392 40 0 ADABHN Nc1ccc(C2=NO[C@@H]3C[C@H]23)cc1 217839396 169291504 /nfs/dbraw/zinc/29/15/04/169291504.db2.gz WLEQEBALFUGCCK-DTWKUNHWSA-N 0 3 174.203 1.392 40 0 ADABHN Nc1ccc(CN2CCCCC2)cn1 50792633 169291712 /nfs/dbraw/zinc/29/17/12/169291712.db2.gz AELUFSJBHANGHR-UHFFFAOYSA-N 0 3 191.278 1.650 40 0 in-vitro ADABHN Nc1ccc(CN2CCCC2)cn1 50792160 169291858 /nfs/dbraw/zinc/29/18/58/169291858.db2.gz HYMKMGCFRHGKLN-UHFFFAOYSA-N 0 3 177.251 1.260 40 0 in-vitro ADABHN Nc1ccc([C@@H](N)c2ccccc2)cn1 72225132 169293985 /nfs/dbraw/zinc/29/39/85/169293985.db2.gz DNWSCQAGHMILTO-LBPRGKRZSA-N 0 3 199.257 1.712 40 0 ADABHN Nc1ccc([C@H](N)c2ccccc2)cn1 72225133 169294154 /nfs/dbraw/zinc/29/41/54/169294154.db2.gz DNWSCQAGHMILTO-GFCCVEGCSA-N 0 3 199.257 1.712 40 0 ADABHN Nc1ccc2c(c1)CCN(C1CC1)C2 213358590 169294358 /nfs/dbraw/zinc/29/43/58/169294358.db2.gz GTJVWZRSYYIKSP-UHFFFAOYSA-N 0 3 188.274 1.789 40 0 ADABHN Nc1ccc2ccc(N)nc2c1 1572296 169294644 /nfs/dbraw/zinc/29/46/44/169294644.db2.gz JXQSVUMLMHXBMH-UHFFFAOYSA-N 0 3 159.192 1.399 40 0 ADABHN Nc1cccc(C2=NO[C@H]3C[C@@H]23)c1 217839671 169296842 /nfs/dbraw/zinc/29/68/42/169296842.db2.gz WFNOMURQKNUSIA-BDAKNGLRSA-N 0 3 174.203 1.392 40 0 ADABHN Nc1cccc(C2=NO[C@@H]3C[C@H]23)c1 217839744 169297122 /nfs/dbraw/zinc/29/71/22/169297122.db2.gz WFNOMURQKNUSIA-DTWKUNHWSA-N 0 3 174.203 1.392 40 0 ADABHN Nc1ccccc1C1=NO[C@H]2C[C@@H]12 217839999 169298517 /nfs/dbraw/zinc/29/85/17/169298517.db2.gz JPBVYEKUXQTYQF-APPZFPTMSA-N 0 3 174.203 1.392 40 0 ADABHN Nc1ccccc1C1=NO[C@@H]2C[C@H]12 217840072 169299046 /nfs/dbraw/zinc/29/90/46/169299046.db2.gz JPBVYEKUXQTYQF-IONNQARKSA-N 0 3 174.203 1.392 40 0 ADABHN Nc1ccnc(-c2ccncc2)c1 44118509 169299664 /nfs/dbraw/zinc/29/96/64/169299664.db2.gz HYXAPDBMSRLKMT-UHFFFAOYSA-N 0 3 171.203 1.726 40 0 ADABHN Nc1ccnc(N)c1Br 14982235 169299825 /nfs/dbraw/zinc/29/98/25/169299825.db2.gz NVKFROUJVVIUSL-UHFFFAOYSA-N 0 3 188.028 1.009 40 0 in-vitro ADABHN Nc1ccncc1-c1cccnc1 47212428 169300247 /nfs/dbraw/zinc/30/02/47/169300247.db2.gz KLHQCGVQDJSZJJ-UHFFFAOYSA-N 0 3 171.203 1.726 40 0 ADABHN Nc1cnc2ccc(F)cn12 82694684 169302141 /nfs/dbraw/zinc/30/21/41/169302141.db2.gz DBKKYQIWVODMIZ-UHFFFAOYSA-N 0 3 151.144 1.056 40 0 ADABHN Nc1cncc(CN2CCCCC2)c1 40435026 169302693 /nfs/dbraw/zinc/30/26/93/169302693.db2.gz IOIWRWRNLSWXSY-UHFFFAOYSA-N 0 3 191.278 1.650 40 0 ADABHN Nc1cncn1Cc1ccccc1 199548394 169302756 /nfs/dbraw/zinc/30/27/56/169302756.db2.gz PGDVTJFTVHSOGE-UHFFFAOYSA-N 0 3 173.219 1.514 40 0 ADABHN Nc1nc(C2CC2)n2ccccc12 107308771 169304479 /nfs/dbraw/zinc/30/44/79/169304479.db2.gz VYKNJOYIOUFDIK-UHFFFAOYSA-N 0 3 173.219 1.794 40 0 ADABHN Nc1nc(-c2cccc(F)c2)c[nH]1 83963835 169304883 /nfs/dbraw/zinc/30/48/83/169304883.db2.gz NGJAANJQMWNFFF-UHFFFAOYSA-N 0 3 177.182 1.798 40 0 ADABHN Nc1nc2cc(F)cc(Cl)c2[nH]1 225971566 169306596 /nfs/dbraw/zinc/30/65/96/169306596.db2.gz VZOVYIDEZHOLGN-UHFFFAOYSA-N 0 3 185.589 1.938 40 0 ADABHN Nc1nc(-c2cccs2)c[nH]1 31891176 169308301 /nfs/dbraw/zinc/30/83/01/169308301.db2.gz BZNSLDJQLYGLGH-UHFFFAOYSA-N 0 3 165.221 1.720 40 0 ADABHN Nc1ncccc1[C@@H]1CCCCN1 72212430 169310323 /nfs/dbraw/zinc/31/03/23/169310323.db2.gz XIRQKKYYWFVBOK-VIFPVBQESA-N 0 3 177.251 1.478 40 0 ADABHN Nc1ncccc1[C@H]1CCCCN1 72212431 169310464 /nfs/dbraw/zinc/31/04/64/169310464.db2.gz XIRQKKYYWFVBOK-SECBINFHSA-N 0 3 177.251 1.478 40 0 ADABHN O=C(C1CC1)[C@@H]1CCCCN1 17766602 169315772 /nfs/dbraw/zinc/31/57/72/169315772.db2.gz SVCQKRQLUGECHC-QMMMGPOBSA-N 0 3 153.225 1.108 40 0 ADABHN O=C(C1CC1)[C@H]1CCCCN1 17766605 169315838 /nfs/dbraw/zinc/31/58/38/169315838.db2.gz SVCQKRQLUGECHC-MRVPVSSYSA-N 0 3 153.225 1.108 40 0 ADABHN O=C(C1CCC1)[C@@H]1CCCCN1 167706414 169317153 /nfs/dbraw/zinc/31/71/53/169317153.db2.gz XJOJTOSVVACHHE-VIFPVBQESA-N 0 3 167.252 1.498 40 0 ADABHN O=C(CC1CC1)[C@H]1CCCCN1 167704431 169317403 /nfs/dbraw/zinc/31/74/03/169317403.db2.gz YOGBHJYXHAINJP-SECBINFHSA-N 0 3 167.252 1.498 40 0 ADABHN O=C(C1CCC1)[C@H]1CCCCN1 167706524 169317542 /nfs/dbraw/zinc/31/75/42/169317542.db2.gz XJOJTOSVVACHHE-SECBINFHSA-N 0 3 167.252 1.498 40 0 ADABHN O=C(CC1CC1)[C@@H]1CCCCN1 167704317 169317587 /nfs/dbraw/zinc/31/75/87/169317587.db2.gz YOGBHJYXHAINJP-VIFPVBQESA-N 0 3 167.252 1.498 40 0 ADABHN O=C(CNC1CC1)Nc1ccccc1 13479833 169320433 /nfs/dbraw/zinc/32/04/33/169320433.db2.gz SSECTCOVRCYIRN-UHFFFAOYSA-N 0 3 190.246 1.377 40 0 ADABHN O=C(CNC1CC1)N1CCCCCC1 19817270 169320507 /nfs/dbraw/zinc/32/05/07/169320507.db2.gz HQBVHBCZQTWVAM-UHFFFAOYSA-N 0 3 196.294 1.141 40 0 ADABHN O=C(CNC1CC1)NC1CCCCC1 19817272 169320978 /nfs/dbraw/zinc/32/09/78/169320978.db2.gz UYNPWHHVMHWDEG-UHFFFAOYSA-N 0 3 196.294 1.187 40 0 ADABHN O=C(c1nccs1)[C@H]1CCCN1 13566076 169364720 /nfs/dbraw/zinc/36/47/20/169364720.db2.gz BAZSKETVDKRKKC-ZCFIWIBFSA-N 0 3 182.248 1.078 40 0 ADABHN O=C(c1nccs1)[C@@H]1CCCN1 13566075 169365591 /nfs/dbraw/zinc/36/55/91/169365591.db2.gz BAZSKETVDKRKKC-LURJTMIESA-N 0 3 182.248 1.078 40 0 ADABHN O=C1CCCC[C@@H]1N1CCCC1 37332148 169371042 /nfs/dbraw/zinc/37/10/42/169371042.db2.gz LWXDJEHVWVQRLV-VIFPVBQESA-N 0 3 167.252 1.594 40 0 ADABHN O=C1CCCC[C@H]1N1CCCC1 37332145 169372098 /nfs/dbraw/zinc/37/20/98/169372098.db2.gz LWXDJEHVWVQRLV-SECBINFHSA-N 0 3 167.252 1.594 40 0 ADABHN O=C1CCCC1C(=O)OC1CCCC1 2044429 169372134 /nfs/dbraw/zinc/37/21/34/169372134.db2.gz RZRVIRJEPBNSPC-VIFPVBQESA-N 0 3 196.246 1.841 40 0 ADABHN O=C1CCCC1C(=O)OC1CCCC1 1688016 169373012 /nfs/dbraw/zinc/37/30/12/169373012.db2.gz RZRVIRJEPBNSPC-SECBINFHSA-N 0 3 196.246 1.841 40 0 ADABHN O=C1CCNC2(CCCC2)C1 39111605 169373785 /nfs/dbraw/zinc/37/37/85/169373785.db2.gz SVLAENMLBDXUTP-UHFFFAOYSA-N 0 3 153.225 1.252 40 0 ADABHN O=C1CCNC2(CCCCC2)C1 82402367 169374175 /nfs/dbraw/zinc/37/41/75/169374175.db2.gz DJZSONKSGWHEKQ-UHFFFAOYSA-N 0 3 167.252 1.642 40 0 in-vitro ADABHN O=C1CC(C(F)(F)F)C(=O)N1 96509642 169380099 /nfs/dbraw/zinc/38/00/99/169380099.db2.gz RXCNHBZNSDGPRB-UWTATZPHSA-N 0 3 167.086 1.052 40 0 ADABHN O[C@H]1CCCN[C@H]1c1ccccc1 34599354 169450619 /nfs/dbraw/zinc/45/06/19/169450619.db2.gz HWEXUBUZTNSMDE-QWRGUYRKSA-N 0 3 177.247 1.472 40 0 ADABHN Nc1ccccc1C1(N)CC1 142952915 344015938 /nfs/dbraw/zinc/01/59/38/344015938.db2.gz JYPHCLNBVNXPFR-UHFFFAOYSA-N 0 3 148.209 1.217 40 0 ADABHN CN(C)CCOc1ccccn1 1707976 171001660 /nfs/dbraw/zinc/00/16/60/171001660.db2.gz YULRZMYHLLQZEI-UHFFFAOYSA-N 0 3 166.224 1.022 40 0 ADABHN CN(C)C(=C1C=CC=C1)N(C)C 1723296 171002370 /nfs/dbraw/zinc/00/23/70/171002370.db2.gz RYWQKMKTWPCXJL-UHFFFAOYSA-N 0 3 164.252 1.447 40 0 ADABHN COc1ccc2[nH]c(C)cc2c1CN 1859279 171003737 /nfs/dbraw/zinc/00/37/37/171003737.db2.gz AZPRLTOKDKTBOM-UHFFFAOYSA-N 0 3 190.246 1.944 40 0 ADABHN OC[C@@H]1CSC2(CCCCC2)N1 2030118 171004364 /nfs/dbraw/zinc/00/43/64/171004364.db2.gz WLUCLPDJAHMNGK-MRVPVSSYSA-N 0 3 187.308 1.344 40 0 ADABHN O=[N+]1C=C([O-])c2ccccc21 3650937 171009762 /nfs/dbraw/zinc/00/97/62/171009762.db2.gz PVRXVYYSSLVFEJ-UHFFFAOYSA-N 0 3 147.133 1.096 40 0 ADABHN COc1ccccc1C1=NCCN1 5515049 171017200 /nfs/dbraw/zinc/01/72/00/171017200.db2.gz TXONMTHZPYUUSK-UHFFFAOYSA-N 0 3 176.219 1.045 40 0 ADABHN CN1CCC(O)(c2cccs2)CC1 5510077 171017605 /nfs/dbraw/zinc/01/76/05/171017605.db2.gz PJGGTDCBUKZKQZ-UHFFFAOYSA-N 0 3 197.303 1.661 40 0 ADABHN COc1ccccc1CNC[C@H](C)O 5911936 171018685 /nfs/dbraw/zinc/01/86/85/171018685.db2.gz RHZQWSQPOJAVES-VIFPVBQESA-N 0 3 195.262 1.166 40 0 ADABHN COc1ccccc1CNC[C@@H](C)O 5912749 171018693 /nfs/dbraw/zinc/01/86/93/171018693.db2.gz RHZQWSQPOJAVES-SECBINFHSA-N 0 3 195.262 1.166 40 0 ADABHN c1c2c(cc3c1OCCO3)CNCC2 11597015 171023886 /nfs/dbraw/zinc/02/38/86/171023886.db2.gz ZWSHCFDCQSLDIE-UHFFFAOYSA-N 0 3 191.230 1.104 40 0 in-vitro ADABHN CN1CCC(c2ccncc2)CC1 13470094 171027365 /nfs/dbraw/zinc/02/73/65/171027365.db2.gz LNKILZWIZIQOAH-UHFFFAOYSA-N 0 3 176.263 1.891 40 0 ADABHN CN1CCC(c2ccccn2)CC1 13470092 171027391 /nfs/dbraw/zinc/02/73/91/171027391.db2.gz VIPMWEOMYMZBAQ-UHFFFAOYSA-N 0 3 176.263 1.891 40 0 ADABHN [O-]c1cccc(C2=[NH+]CCCN2)c1 16123890 171030398 /nfs/dbraw/zinc/03/03/98/171030398.db2.gz XVTZMKHBKGYOKU-UHFFFAOYSA-N 0 3 176.219 1.132 40 0 ADABHN CN1CCC(NCC(F)(F)F)CC1 19472570 171034027 /nfs/dbraw/zinc/03/40/27/171034027.db2.gz WNTYIVDXDPETEW-UHFFFAOYSA-N 0 3 196.216 1.233 40 0 ADABHN NCc1ccc2cccnc2n1 20441677 171039674 /nfs/dbraw/zinc/03/96/74/171039674.db2.gz DDWLMWYHIPGAIN-UHFFFAOYSA-N 0 3 159.192 1.089 40 0 ADABHN CC(=O)Nc1cc2c(s1)CNCC2 36382664 171061004 /nfs/dbraw/zinc/06/10/04/171061004.db2.gz CESREUUHJVXJNZ-UHFFFAOYSA-N 0 3 196.275 1.352 40 0 in-vitro ADABHN CCCN(CCC)C(=O)CNC1CC1 37395060 171064266 /nfs/dbraw/zinc/06/42/66/171064266.db2.gz XFFAVENMBXYPJD-UHFFFAOYSA-N 0 3 198.310 1.387 40 0 ADABHN NCc1ccc2ccoc2n1 39050950 171071018 /nfs/dbraw/zinc/07/10/18/171071018.db2.gz XUPIUZZQLCYDOW-UHFFFAOYSA-N 0 3 148.165 1.287 40 0 ADABHN c1c2c(nc3c1CNCC3)CCCC2 39418914 171078988 /nfs/dbraw/zinc/07/89/88/171078988.db2.gz VINQGAUZEYHYPA-UHFFFAOYSA-N 0 3 188.274 1.606 40 0 ADABHN COc1ccccc1[C@@H](N)[C@@H](C)O 41201623 171083310 /nfs/dbraw/zinc/08/33/10/171083310.db2.gz AJKHUSYYXZDIRC-XCBNKYQSSA-N 0 3 181.235 1.076 40 0 ADABHN COc1ccccc1[C@@H](N)[C@H](C)O 41201620 171083331 /nfs/dbraw/zinc/08/33/31/171083331.db2.gz AJKHUSYYXZDIRC-XVKPBYJWSA-N 0 3 181.235 1.076 40 0 ADABHN O=Cc1cccc2c1CNC2 44138514 171088916 /nfs/dbraw/zinc/08/89/16/171088916.db2.gz MKGXYADVRDCKBY-UHFFFAOYSA-N 0 3 147.177 1.102 40 0 ADABHN Cc1ccccc1N(C)C(=O)[C@H](C)N 49989082 171095670 /nfs/dbraw/zinc/09/56/70/171095670.db2.gz XCSQQSYDMQVKJZ-VIFPVBQESA-N 0 3 192.262 1.305 40 0 ADABHN Cc1ccccc1N(C)C(=O)[C@@H](C)N 49989091 171095943 /nfs/dbraw/zinc/09/59/43/171095943.db2.gz XCSQQSYDMQVKJZ-SECBINFHSA-N 0 3 192.262 1.305 40 0 ADABHN NCc1ccc2ccc(F)cc2n1 62566784 171102931 /nfs/dbraw/zinc/10/29/31/171102931.db2.gz KVIUPBRHWPMNLA-UHFFFAOYSA-N 0 3 176.194 1.833 40 0 ADABHN CC(C)N(C(=O)CNC1CC1)C(C)C 64875590 171104206 /nfs/dbraw/zinc/10/42/06/171104206.db2.gz XUVMMHBMURXZMV-UHFFFAOYSA-N 0 3 198.310 1.384 40 0 ADABHN CN1CCCC[C@@H]1c1ccc(=O)[nH]c1 68590754 171104759 /nfs/dbraw/zinc/10/47/59/171104759.db2.gz WYMUGJASASTBCO-SNVBAGLBSA-N 0 3 192.262 1.532 40 0 ADABHN CN1CCCC[C@H]1c1ccc(=O)[nH]c1 68590757 171105022 /nfs/dbraw/zinc/10/50/22/171105022.db2.gz WYMUGJASASTBCO-JTQLQIEISA-N 0 3 192.262 1.532 40 0 ADABHN CC(C)c1ccccc1[C@@H](N)CO 72197405 171109577 /nfs/dbraw/zinc/10/95/77/171109577.db2.gz KGRGRVGAAGZGCB-NSHDSACASA-N 0 3 179.263 1.802 40 0 ADABHN CC(C)(C)Sc1nccc(CN)n1 72206913 171110347 /nfs/dbraw/zinc/11/03/47/171110347.db2.gz VFBUOTNOIFVKQI-UHFFFAOYSA-N 0 3 197.307 1.826 40 0 ADABHN CN1CCC(c2cnccn2)CC1 72381215 171110993 /nfs/dbraw/zinc/11/09/93/171110993.db2.gz RWOAGAXPSQOGQI-UHFFFAOYSA-N 0 3 177.251 1.286 40 0 ADABHN CN1CCC[C@@H](Cc2ncccn2)C1 72381305 171111341 /nfs/dbraw/zinc/11/13/41/171111341.db2.gz SRSWESHFPRBAIH-JTQLQIEISA-N 0 3 191.278 1.361 40 0 ADABHN NC1(c2ccc(Cl)cn2)CC1 75085417 171111477 /nfs/dbraw/zinc/11/14/77/171111477.db2.gz NCIJNZISOQXOPR-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN COc1ccc2c(CN)n[nH]c2c1 75884129 171115537 /nfs/dbraw/zinc/11/55/37/171115537.db2.gz MIZWOMBUJPSTPD-UHFFFAOYSA-N 0 3 177.207 1.030 40 0 ADABHN NC1(c2cccc(F)c2F)CC1 75934157 171116366 /nfs/dbraw/zinc/11/63/66/171116366.db2.gz FOKPCNODRMAGMR-UHFFFAOYSA-N 0 3 169.174 1.913 40 0 ADABHN CC(C)c1ccncc1CN 82408340 171123187 /nfs/dbraw/zinc/12/31/87/171123187.db2.gz OULZFPIWMJYLJU-UHFFFAOYSA-N 0 3 150.225 1.664 40 0 ADABHN NC1(c2cncs2)CC1 82838151 171125229 /nfs/dbraw/zinc/12/52/29/171125229.db2.gz JHNGZULMWDUVNK-UHFFFAOYSA-N 0 3 140.211 1.091 40 0 ADABHN NC1(c2c(F)cccc2F)CC1 82854049 171125270 /nfs/dbraw/zinc/12/52/70/171125270.db2.gz XAHNJLSAPOWBOG-UHFFFAOYSA-N 0 3 169.174 1.913 40 0 ADABHN NC1(c2cc(Cl)ccn2)CC1 83270908 171129247 /nfs/dbraw/zinc/12/92/47/171129247.db2.gz ZSFRKZNUNCLZIR-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN NC1(c2ncccc2Cl)CC1 83270907 171129397 /nfs/dbraw/zinc/12/93/97/171129397.db2.gz ZUORVUYYSYFVBC-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN CC(C)c1cn2c(n1)[C@@H](N)CCC2 83964167 171131483 /nfs/dbraw/zinc/13/14/83/171131483.db2.gz NXXKTWIPGUYTNZ-QMMMGPOBSA-N 0 3 179.267 1.800 40 0 ADABHN CC(C)c1cn2c(n1)[C@H](N)CCC2 83964166 171131606 /nfs/dbraw/zinc/13/16/06/171131606.db2.gz NXXKTWIPGUYTNZ-MRVPVSSYSA-N 0 3 179.267 1.800 40 0 ADABHN CC(=O)Nc1ccc2[nH]c(N)nc2c1 142442134 171135577 /nfs/dbraw/zinc/13/55/77/171135577.db2.gz PUFWXYVYSXHLFS-UHFFFAOYSA-N 0 3 190.206 1.104 40 0 ADABHN CC(=O)Nc1ccc2nc(N)[nH]c2c1 142442134 171135580 /nfs/dbraw/zinc/13/55/80/171135580.db2.gz PUFWXYVYSXHLFS-UHFFFAOYSA-N 0 3 190.206 1.104 40 0 ADABHN NC1(c2cc(F)ccn2)CC1 95094328 171135854 /nfs/dbraw/zinc/13/58/54/171135854.db2.gz RHNYUFQYFNAEER-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN NC1(c2cccnc2Cl)CC1 95094245 171135859 /nfs/dbraw/zinc/13/58/59/171135859.db2.gz GVOVNQWRTCQLAT-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN NC1(c2cnccc2Cl)CC1 95094244 171136258 /nfs/dbraw/zinc/13/62/58/171136258.db2.gz YCLPRMUFZMTZKE-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN NC1(c2cnccc2F)CC1 95094330 171136262 /nfs/dbraw/zinc/13/62/62/171136262.db2.gz GBXWSWNEZUSEMO-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN Brc1cc2c(cn1)CNC2 95764298 171139067 /nfs/dbraw/zinc/13/90/67/171139067.db2.gz CLZSMCWXLMVHTB-UHFFFAOYSA-N 0 3 199.051 1.447 40 0 ADABHN Cc1ccnc(Cl)c1CN 95763624 171139288 /nfs/dbraw/zinc/13/92/88/171139288.db2.gz RBKZEGLAYFJAHO-UHFFFAOYSA-N 0 3 156.616 1.502 40 0 ADABHN CO[C@@H](C)CNCc1ccccc1 96528770 171141921 /nfs/dbraw/zinc/14/19/21/171141921.db2.gz DCQLCNQLXJLOGD-JTQLQIEISA-N 0 3 179.263 1.811 40 0 ADABHN CO[C@@H]1[C@@H](N)[C@@]1(C)c1ccccc1 110749130 171153207 /nfs/dbraw/zinc/15/32/07/171153207.db2.gz NBDVXLJRFQCIPP-GMTAPVOTSA-N 0 3 177.247 1.300 40 0 ADABHN CO[C@@H]1[C@H](N)[C@@]1(C)c1ccccc1 110749127 171153640 /nfs/dbraw/zinc/15/36/40/171153640.db2.gz NBDVXLJRFQCIPP-HBNTYKKESA-N 0 3 177.247 1.300 40 0 ADABHN OC[C@@H]1C[C@H](F)CN1C1CCCC1 306505904 171158084 /nfs/dbraw/zinc/15/80/84/171158084.db2.gz UQPKTMOXFPUTTE-WPRPVWTQSA-N 0 3 187.258 1.334 40 0 ADABHN CN(C)CCOC(=O)C(C)(C)C 1667162 171162899 /nfs/dbraw/zinc/16/28/99/171162899.db2.gz OMHPBUNHTRDEOB-UHFFFAOYSA-N 0 3 173.256 1.137 40 0 ADABHN Cc1ccccc1CN(C)CCCO 1690757 171162970 /nfs/dbraw/zinc/16/29/70/171162970.db2.gz RGOXORTZCIUDFL-UHFFFAOYSA-N 0 3 193.290 1.809 40 0 ADABHN COCC(=O)CCN1CCCCC1 1683850 171163010 /nfs/dbraw/zinc/16/30/10/171163010.db2.gz HAZCZOCLGNYIJC-UHFFFAOYSA-N 0 3 185.267 1.078 40 0 ADABHN c1cncc(CN2CCCC2)c1 1619764 171163221 /nfs/dbraw/zinc/16/32/21/171163221.db2.gz YFCWBKBNFCDPDF-UHFFFAOYSA-N 0 3 162.236 1.677 40 0 ADABHN C/C=C/C(=O)OCCN(CC)CC 1758047 171163258 /nfs/dbraw/zinc/16/32/58/171163258.db2.gz LROKBBBYXPDNEJ-QPJJXVBHSA-N 0 3 185.267 1.448 40 0 ADABHN CCOC(=N)CN(CC)CC 39081139 171165459 /nfs/dbraw/zinc/16/54/59/171165459.db2.gz FEUCYQLICBPDNU-UHFFFAOYSA-N 0 3 158.245 1.342 40 0 ADABHN NCc1ccc2cc(F)ccc2n1 40539038 171166925 /nfs/dbraw/zinc/16/69/25/171166925.db2.gz ISQWCBXHEKZEEU-UHFFFAOYSA-N 0 3 176.194 1.833 40 0 ADABHN C/C=C\C1C=CC(=O)O1 17299316 171167839 /nfs/dbraw/zinc/16/78/39/171167839.db2.gz TZLLXDPPDTZWJU-VROIDLATSA-N 0 3 124.139 1.044 40 0 ADABHN CN(C)CCOc1cc(F)ccc1N 22148146 171168705 /nfs/dbraw/zinc/16/87/05/171168705.db2.gz ODWMVDKGRYJQBS-UHFFFAOYSA-N 0 3 198.241 1.348 40 0 ADABHN CCCCCC(=O)N1CCCNCC1 20481031 171171596 /nfs/dbraw/zinc/17/15/96/171171596.db2.gz DJRVFOYENLKWGB-UHFFFAOYSA-N 0 3 198.310 1.389 40 0 ADABHN [O-]c1c(F)cccc1C1CC[NH2+]CC1 82896062 171177415 /nfs/dbraw/zinc/17/74/15/171177415.db2.gz RLZWUORYUOOZED-UHFFFAOYSA-N 0 3 195.237 1.998 40 0 ADABHN Cc1ccccc1O[C@H]1COC[C@H]1N 218680261 171182152 /nfs/dbraw/zinc/18/21/52/171182152.db2.gz DMHYWOPTGVAPFQ-KOLCDFICSA-N 0 3 193.246 1.100 40 0 ADABHN Cc1ccccc1O[C@H]1COC[C@@H]1N 218680113 171182182 /nfs/dbraw/zinc/18/21/82/171182182.db2.gz DMHYWOPTGVAPFQ-ONGXEEELSA-N 0 3 193.246 1.100 40 0 ADABHN Cc1ccccc1O[C@@H]1COC[C@@H]1N 218680039 171182449 /nfs/dbraw/zinc/18/24/49/171182449.db2.gz DMHYWOPTGVAPFQ-GXSJLCMTSA-N 0 3 193.246 1.100 40 0 ADABHN Cc1ccccc1O[C@@H]1COC[C@H]1N 218680173 171182617 /nfs/dbraw/zinc/18/26/17/171182617.db2.gz DMHYWOPTGVAPFQ-MWLCHTKSSA-N 0 3 193.246 1.100 40 0 ADABHN NCC1=NO[C@@H](c2ccccc2F)C1 222550839 171182962 /nfs/dbraw/zinc/18/29/62/171182962.db2.gz MABFIVXQJWHZPZ-SNVBAGLBSA-N 0 3 194.209 1.602 40 0 ADABHN NCC1=NO[C@H](c2ccccc2F)C1 222550896 171183147 /nfs/dbraw/zinc/18/31/47/171183147.db2.gz MABFIVXQJWHZPZ-JTQLQIEISA-N 0 3 194.209 1.602 40 0 ADABHN NCC1=NO[C@@H](c2ccccc2)C1 222550542 171183229 /nfs/dbraw/zinc/18/32/29/171183229.db2.gz XQYKFACJNSXFJB-SNVBAGLBSA-N 0 3 176.219 1.463 40 0 ADABHN NCC1=NO[C@H](c2ccccc2)C1 222550609 171183279 /nfs/dbraw/zinc/18/32/79/171183279.db2.gz XQYKFACJNSXFJB-JTQLQIEISA-N 0 3 176.219 1.463 40 0 ADABHN CCCc1ncccc1CN 225734473 171183532 /nfs/dbraw/zinc/18/35/32/171183532.db2.gz YRCWPDVXAURBRC-UHFFFAOYSA-N 0 3 150.225 1.493 40 0 ADABHN Cc1ccnc(CN)c1Cl 95768867 171185643 /nfs/dbraw/zinc/18/56/43/171185643.db2.gz CFVFJDOSRCJRNF-UHFFFAOYSA-N 0 3 156.616 1.502 40 0 ADABHN COC1=CNC(OC)=C(C(C)C)N1 100342664 171197695 /nfs/dbraw/zinc/19/76/95/171197695.db2.gz QVIZALPTDTYTNY-UHFFFAOYSA-N 0 3 184.239 1.096 40 0 ADABHN Cc1ccccc1CN(C)CCO 1686780 171207329 /nfs/dbraw/zinc/20/73/29/171207329.db2.gz FXPWJUSVQBBWBB-UHFFFAOYSA-N 0 3 179.263 1.419 40 0 ADABHN NCC(=O)N1CCC[C@H]2CCCC[C@H]21 36827007 171216379 /nfs/dbraw/zinc/21/63/79/171216379.db2.gz LHPZOUBRBZIEQE-NXEZZACHSA-N 0 3 196.294 1.126 40 0 ADABHN NCC(=O)N1CCC[C@@H]2CCCC[C@H]21 36827005 171216554 /nfs/dbraw/zinc/21/65/54/171216554.db2.gz LHPZOUBRBZIEQE-VHSXEESVSA-N 0 3 196.294 1.126 40 0 ADABHN NCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 36827006 171216693 /nfs/dbraw/zinc/21/66/93/171216693.db2.gz LHPZOUBRBZIEQE-UWVGGRQHSA-N 0 3 196.294 1.126 40 0 ADABHN NCC(=O)N1CCC[C@H]2CCCC[C@@H]21 36827008 171217138 /nfs/dbraw/zinc/21/71/38/171217138.db2.gz LHPZOUBRBZIEQE-ZJUUUORDSA-N 0 3 196.294 1.126 40 0 ADABHN Cc1cc(N(C)N)nc2ccccc12 199550498 344361181 /nfs/dbraw/zinc/36/11/81/344361181.db2.gz VLZJIDPTZVRUAZ-UHFFFAOYSA-N 0 3 187.246 1.853 40 0 ADABHN Cc1c(CN)c(=O)[nH]c2ccccc12 217987511 344408533 /nfs/dbraw/zinc/40/85/33/344408533.db2.gz PRNCNACWJLNXSK-UHFFFAOYSA-N 0 3 188.230 1.295 40 0 ADABHN C[C@]1(c2ccccc2)CC(CN)=NO1 222551041 344452918 /nfs/dbraw/zinc/45/29/18/344452918.db2.gz XQDPMMFGFJVTMJ-LLVKDONJSA-N 0 3 190.246 1.637 40 0 ADABHN Cc1ccc(CNC[C@@H]2CCCO2)[nH]1 226018750 344490209 /nfs/dbraw/zinc/49/02/09/344490209.db2.gz OICBOUVHKPQYDF-NSHDSACASA-N 0 3 194.278 1.592 40 0 ADABHN CCCn1cnc(CNC(C)C)c1 233380822 344701532 /nfs/dbraw/zinc/70/15/32/344701532.db2.gz JLCYHZRMTUFOHT-UHFFFAOYSA-N 0 3 181.283 1.791 40 0 ADABHN NCc1ccc(OC(F)(F)F)nc1 238682566 344818692 /nfs/dbraw/zinc/81/86/92/344818692.db2.gz XWVUNDIDSHGKEW-UHFFFAOYSA-N 0 3 192.140 1.439 40 0 ADABHN CCCNCc1c(C)nn(CC)c1F 256051116 344938055 /nfs/dbraw/zinc/93/80/55/344938055.db2.gz HTYUIRGPHVGSCL-UHFFFAOYSA-N 0 3 199.273 1.850 40 0 ADABHN Cc1cc(C)nc([C@]2(C)CCCN2)n1 257300663 344941495 /nfs/dbraw/zinc/94/14/95/344941495.db2.gz RVFREXGBPKDFLX-NSHDSACASA-N 0 3 191.278 1.692 40 0 ADABHN Cc1cc(C)nc([C@@]2(C)CCCN2)n1 257300662 344941624 /nfs/dbraw/zinc/94/16/24/344941624.db2.gz RVFREXGBPKDFLX-LLVKDONJSA-N 0 3 191.278 1.692 40 0 ADABHN c1c[nH]c(CN2CCCC2)c1 5426330 207351578 /nfs/dbraw/zinc/35/15/78/207351578.db2.gz NRKNJIJDIANODL-UHFFFAOYSA-N 0 3 150.225 1.611 40 0 ADABHN CCOc1ccccc1C1=NCCN1 5467172 351344694 /nfs/dbraw/zinc/34/46/94/351344694.db2.gz ZZUVHVDFUQRCML-UHFFFAOYSA-N 0 3 190.246 1.435 40 0 ADABHN CO[C@@H]1[C@H](N)[C@]1(C)c1ccccc1 252486769 325635448 /nfs/dbraw/zinc/63/54/48/325635448.db2.gz NBDVXLJRFQCIPP-AXFHLTTASA-N 0 3 177.247 1.300 40 0 ADABHN CCCCN(CC)C(=O)CNC1CC1 37395070 325600057 /nfs/dbraw/zinc/60/00/57/325600057.db2.gz HVVLFJYACWRVBR-UHFFFAOYSA-N 0 3 198.310 1.387 40 0 ADABHN CCCCCCNC(=O)CNC1CC1 37395103 325600263 /nfs/dbraw/zinc/60/02/63/325600263.db2.gz IBWXCYJFFWKDHK-UHFFFAOYSA-N 0 3 198.310 1.435 40 0 ADABHN CCc1ncccc1CN 44547485 325602735 /nfs/dbraw/zinc/60/27/35/325602735.db2.gz HNTTWHWJZKBOQJ-UHFFFAOYSA-N 0 3 136.198 1.103 40 0 ADABHN NCc1ccoc1C(F)(F)F 57347149 325603752 /nfs/dbraw/zinc/60/37/52/325603752.db2.gz YCIJYBWFWMHNLD-UHFFFAOYSA-N 0 3 165.114 1.757 40 0 ADABHN Cc1ccc([C@H](CN)N(C)C)cc1F 82503611 325607715 /nfs/dbraw/zinc/60/77/15/325607715.db2.gz PVBCATRNCNTMCX-NSHDSACASA-N 0 3 196.269 1.696 40 0 ADABHN CC1(C)Oc2cccc(CN)c2O1 96024875 325613072 /nfs/dbraw/zinc/61/30/72/325613072.db2.gz VATKYOSGPYTATJ-UHFFFAOYSA-N 0 3 179.219 1.653 40 0 ADABHN O=C([C@H]1CCCOC1)[C@@H]1CCCCN1 225392739 325629168 /nfs/dbraw/zinc/62/91/68/325629168.db2.gz JKQTUNSRTSWKEB-UWVGGRQHSA-N 0 3 197.278 1.124 40 0 ADABHN O=C([C@@H]1CCCOC1)[C@H]1CCCCN1 225392784 325629241 /nfs/dbraw/zinc/62/92/41/325629241.db2.gz JKQTUNSRTSWKEB-NXEZZACHSA-N 0 3 197.278 1.124 40 0 ADABHN O=C([C@H]1CCCOC1)[C@H]1CCCCN1 225392829 325629397 /nfs/dbraw/zinc/62/93/97/325629397.db2.gz JKQTUNSRTSWKEB-VHSXEESVSA-N 0 3 197.278 1.124 40 0 ADABHN CC(C)[C@H](N)C(=O)N1C2CCC1CC2 225816241 325630542 /nfs/dbraw/zinc/63/05/42/325630542.db2.gz PNDMHXZRDYXZLK-RTBKNWGFSA-N 0 3 196.294 1.123 40 0 ADABHN CN1N=C(N)C[C@H]1c1ccccc1 238326305 325631830 /nfs/dbraw/zinc/63/18/30/325631830.db2.gz PAAZBUJYOQCPHR-VIFPVBQESA-N 0 3 175.235 1.335 40 0 ADABHN CC1(C)SC(=N)NC2=CC(=O)CC21 120883 342927232 /nfs/dbraw/zinc/92/72/32/342927232.db2.gz UIEHGPDNJLKXHJ-UHFFFAOYSA-N 0 3 196.275 1.444 40 0 ADABHN C[C@H]1NCCO[C@H]1c1ccccc1 896873 342942091 /nfs/dbraw/zinc/94/20/91/342942091.db2.gz OOBHFESNSZDWIU-MWLCHTKSSA-N 0 3 177.247 1.736 40 0 world ADABHN OC[C@H]1CSC2(CCCCC2)N1 1561061 342947465 /nfs/dbraw/zinc/94/74/65/342947465.db2.gz WLUCLPDJAHMNGK-QMMMGPOBSA-N 0 3 187.308 1.344 40 0 ADABHN CN1CC[C@H](c2ccccc2)[C@H](O)C1 1585504 342949119 /nfs/dbraw/zinc/94/91/19/342949119.db2.gz NBAFFAPYTHGFLN-VXGBXAGGSA-N 0 3 191.274 1.467 40 0 ADABHN CN1CC=C(c2ccccc2)[C@@H](O)C1 1585508 342949376 /nfs/dbraw/zinc/94/93/76/342949376.db2.gz AVCMIJQFJSCKIX-LBPRGKRZSA-N 0 3 189.258 1.376 40 0 ADABHN Cc1ccnc(NCCN(C)C)c1 1602786 342951181 /nfs/dbraw/zinc/95/11/81/342951181.db2.gz FOHBMAJBNZFIKY-UHFFFAOYSA-N 0 3 179.267 1.364 40 0 ADABHN Cc1cc(COCCN(C)C)on1 1610769 342951936 /nfs/dbraw/zinc/95/19/36/342951936.db2.gz YLGBZAXXRFFMMR-UHFFFAOYSA-N 0 3 184.239 1.061 40 0 ADABHN CN(C)C[C@H]1Cc2ccsc2C1=O 1615690 342952327 /nfs/dbraw/zinc/95/23/27/342952327.db2.gz CEPKIOMFHWCQDB-MRVPVSSYSA-N 0 3 195.287 1.665 40 0 ADABHN CN(CCO)Cc1ccc(Cl)cc1 1639656 342953868 /nfs/dbraw/zinc/95/38/68/342953868.db2.gz LAYGEPQQXIGSHV-UHFFFAOYSA-N 0 3 199.681 1.764 40 0 ADABHN CN(C)CCC(=O)c1cccnc1 1648513 342954133 /nfs/dbraw/zinc/95/41/33/342954133.db2.gz ZAGIBWOTDIWCEG-UHFFFAOYSA-N 0 3 178.235 1.216 40 0 ADABHN CC1(C)[N-][N+](=O)C1(C)C 1652853 342954386 /nfs/dbraw/zinc/95/43/86/342954386.db2.gz UDCUFMUYRZOCTR-UHFFFAOYSA-N 0 3 128.175 1.520 40 0 ADABHN CN(C)CCNc1ccccn1 1656269 342954782 /nfs/dbraw/zinc/95/47/82/342954782.db2.gz PBPMFHCGVZTYHV-UHFFFAOYSA-N 0 3 165.240 1.055 40 0 in-vitro ADABHN CC(C)(C)C(=O)CN1CCCC1 1662134 342954861 /nfs/dbraw/zinc/95/48/61/342954861.db2.gz GQAFCTUVDNBFSC-UHFFFAOYSA-N 0 3 169.268 1.697 40 0 ADABHN CN(CCO)CCc1ccccc1 1676419 342957300 /nfs/dbraw/zinc/95/73/00/342957300.db2.gz FYWKBPCCHIZAOF-UHFFFAOYSA-N 0 3 179.263 1.153 40 0 ADABHN CN(C)[C@H](CO)Cc1ccccc1 1677406 342957326 /nfs/dbraw/zinc/95/73/26/342957326.db2.gz WWJAUYRBYPFPDH-NSHDSACASA-N 0 3 179.263 1.152 40 0 ADABHN CC1(C)CN[C@H]([C@H]2CCC=CO2)O1 1678752 342957506 /nfs/dbraw/zinc/95/75/06/342957506.db2.gz NYAOFCQJVCBGHZ-BDAKNGLRSA-N 0 3 183.251 1.404 40 0 ADABHN CC1(C)CN[C@H]([C@@H]2CCC=CO2)O1 1678754 342957682 /nfs/dbraw/zinc/95/76/82/342957682.db2.gz NYAOFCQJVCBGHZ-IUCAKERBSA-N 0 3 183.251 1.404 40 0 ADABHN CC1=CNNc2ccccc21 1683958 342958044 /nfs/dbraw/zinc/95/80/44/342958044.db2.gz BQLBFRBKWVKXRW-UHFFFAOYSA-N 0 3 146.193 1.978 40 0 ADABHN CN1CCN(C)P1N1CCCC1 1701375 342960211 /nfs/dbraw/zinc/96/02/11/342960211.db2.gz FAMNIJOYSZWUHO-UHFFFAOYSA-N 0 3 187.227 1.186 40 0 ADABHN C[C@H]1CC(=O)CC(C)(C)N1 1700488 342960250 /nfs/dbraw/zinc/96/02/50/342960250.db2.gz ZFCLAKPTEFRHMA-LURJTMIESA-N 0 3 141.214 1.106 40 0 ADABHN CN(C)C/C=C/COC(=O)C(C)(C)C 1719719 342961911 /nfs/dbraw/zinc/96/19/11/342961911.db2.gz CCSLQQDNKIIFJQ-VOTSOKGWSA-N 0 3 199.294 1.694 40 0 ADABHN CN1CC[C@@](CO)(c2ccccc2)C1 1717958 342961991 /nfs/dbraw/zinc/96/19/91/342961991.db2.gz PALBVDPNNMHROC-GFCCVEGCSA-N 0 3 191.274 1.252 40 0 ADABHN Cc1ccc(CCN(C)C)nc1 1717673 342962204 /nfs/dbraw/zinc/96/22/04/342962204.db2.gz ZASNGWCRJXIFKL-UHFFFAOYSA-N 0 3 164.252 1.494 40 0 ADABHN CN(C)Cc1ccccc1CCO 1724106 342962550 /nfs/dbraw/zinc/96/25/50/342962550.db2.gz GNXNEPUCWXANEW-UHFFFAOYSA-N 0 3 179.263 1.283 40 0 ADABHN CCCCC(=O)OCCN(C)C 1736023 342963372 /nfs/dbraw/zinc/96/33/72/342963372.db2.gz DPIKKTSTDVVXGM-UHFFFAOYSA-N 0 3 173.256 1.281 40 0 ADABHN CCCCCC(=O)OCCN(C)C 1736025 342963554 /nfs/dbraw/zinc/96/35/54/342963554.db2.gz UVIKOFDLWXHASA-UHFFFAOYSA-N 0 3 187.283 1.672 40 0 ADABHN CSC(=N)/C=C/N(C)C 4474445 342991861 /nfs/dbraw/zinc/99/18/61/342991861.db2.gz AVNSRQDLEGINFH-DBYMJTHYSA-N 0 3 144.243 1.402 40 0 ADABHN CN(C)[C@@H](CO)Cc1ccccc1 2045317 342969254 /nfs/dbraw/zinc/96/92/54/342969254.db2.gz WWJAUYRBYPFPDH-LLVKDONJSA-N 0 3 179.263 1.152 40 0 ADABHN C[C@H]1NC(=N)O[C@H]1c1ccccc1 2383173 342971967 /nfs/dbraw/zinc/97/19/67/342971967.db2.gz LJQBMYDFWFGESC-VXNVDRBHSA-N 0 3 176.219 1.461 40 0 in-man ADABHN CCCCOCCOCCN(C)C 2572944 342977973 /nfs/dbraw/zinc/97/79/73/342977973.db2.gz MHLNAHUEAIMIAO-UHFFFAOYSA-N 0 3 189.299 1.381 40 0 ADABHN CCC(=O)OC1CCN(C)CC1 2583794 342978969 /nfs/dbraw/zinc/97/89/69/342978969.db2.gz OVQSLAXVKJVHJO-UHFFFAOYSA-N 0 3 171.240 1.034 40 0 ADABHN Cc1cc2c(c(C)c1O)CCN(C)C2 3847401 342984881 /nfs/dbraw/zinc/98/48/81/342984881.db2.gz HRIJUIVWWWFVTR-UHFFFAOYSA-N 0 3 191.274 1.997 40 0 ADABHN CCn1ccnc1CNC(C)C 4243953 342989241 /nfs/dbraw/zinc/98/92/41/342989241.db2.gz WEWRAAGPPVSTBD-UHFFFAOYSA-N 0 3 167.256 1.401 40 0 ADABHN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2N 4404031 342991291 /nfs/dbraw/zinc/99/12/91/342991291.db2.gz FWTBFTMMDUJGSW-XSSZXYGBSA-N 0 3 167.252 1.339 40 0 ADABHN CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2N 4404030 342991509 /nfs/dbraw/zinc/99/15/09/342991509.db2.gz FWTBFTMMDUJGSW-NYNCVSEMSA-N 0 3 167.252 1.339 40 0 ADABHN C[C@@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2 4488653 342991681 /nfs/dbraw/zinc/99/16/81/342991681.db2.gz QVZRIYOVGFHMGY-NGZCFLSTSA-N 0 3 194.278 1.239 40 0 ADABHN C[C@@]12CCC(=O)N1[C@H]1CCCC[C@@H]1N2 4488655 342992060 /nfs/dbraw/zinc/99/20/60/342992060.db2.gz QVZRIYOVGFHMGY-QXEWZRGKSA-N 0 3 194.278 1.239 40 0 ADABHN CN(C)CCC(=O)[C@@H]1CCCS1 4802003 342995770 /nfs/dbraw/zinc/99/57/70/342995770.db2.gz QOCNROZQRPPTIW-VIFPVBQESA-N 0 3 187.308 1.403 40 0 ADABHN CN1CC[C@](CO)(c2ccccc2)C1 4962484 342996954 /nfs/dbraw/zinc/99/69/54/342996954.db2.gz PALBVDPNNMHROC-LBPRGKRZSA-N 0 3 191.274 1.252 40 0 ADABHN CN(C)C[C@@H]1Cc2ccsc2C1=O 4934685 342997035 /nfs/dbraw/zinc/99/70/35/342997035.db2.gz CEPKIOMFHWCQDB-QMMMGPOBSA-N 0 3 195.287 1.665 40 0 ADABHN CN(C)C[C@H]1OCCc2ccccc21 4962692 342997562 /nfs/dbraw/zinc/99/75/62/342997562.db2.gz HMKHRDJKNWYCGA-GFCCVEGCSA-N 0 3 191.274 1.862 40 0 ADABHN CN(C)CCNC(=O)c1cccs1 5027232 342998263 /nfs/dbraw/zinc/99/82/63/342998263.db2.gz KUWSFPWCYLAHGU-UHFFFAOYSA-N 0 3 198.291 1.040 40 0 ADABHN CN1CC=C(c2ccccc2)[C@H](O)C1 5551296 343004936 /nfs/dbraw/zinc/00/49/36/343004936.db2.gz AVCMIJQFJSCKIX-GFCCVEGCSA-N 0 3 189.258 1.376 40 0 ADABHN C[C@H](O)CNCc1cccs1 5911944 343009607 /nfs/dbraw/zinc/00/96/07/343009607.db2.gz HFDUZOWOEKNEHM-ZETCQYMHSA-N 0 3 171.265 1.219 40 0 ADABHN CCCCCC[C@H](N)C(C)=O 5973077 343010974 /nfs/dbraw/zinc/01/09/74/343010974.db2.gz LAXBEPYQJYRZIH-VIFPVBQESA-N 0 3 157.257 1.873 40 0 ADABHN CCCC(=O)[C@H](N)CC(C)C 5972837 343010987 /nfs/dbraw/zinc/01/09/87/343010987.db2.gz QJEIJLPKUZGKNY-MRVPVSSYSA-N 0 3 157.257 1.729 40 0 ADABHN CN(C)Cc1cccn1C 6072427 343012769 /nfs/dbraw/zinc/01/27/69/343012769.db2.gz AQVCJKMGVKNXCB-UHFFFAOYSA-N 0 3 138.214 1.087 40 0 ADABHN CC1=C[C@H]2[C@H](N=C1)C1CCN2CC1 6755495 343016403 /nfs/dbraw/zinc/01/64/03/343016403.db2.gz INAYCRVGTVBHBY-WDEREUQCSA-N 0 3 176.263 1.480 40 0 ADABHN CC1=C[C@@H]2[C@@H](N=C1)C1CCN2CC1 6755487 343016484 /nfs/dbraw/zinc/01/64/84/343016484.db2.gz INAYCRVGTVBHBY-MNOVXSKESA-N 0 3 176.263 1.480 40 0 ADABHN CC1=C[C@@H]2[C@H](N=C1)C1CCN2CC1 6755484 343016507 /nfs/dbraw/zinc/01/65/07/343016507.db2.gz INAYCRVGTVBHBY-GHMZBOCLSA-N 0 3 176.263 1.480 40 0 ADABHN C[C@H](O)CNCc1ccsc1 7524996 343017841 /nfs/dbraw/zinc/01/78/41/343017841.db2.gz BYPIMGZLSKQIJM-ZETCQYMHSA-N 0 3 171.265 1.219 40 0 ADABHN CCc1ccc(CNCCO)cc1 8337985 343018158 /nfs/dbraw/zinc/01/81/58/343018158.db2.gz SLLKDKSIMQLGCU-UHFFFAOYSA-N 0 3 179.263 1.331 40 0 ADABHN C[C@H](O)CNCc1cccc(Cl)c1 8498033 343018577 /nfs/dbraw/zinc/01/85/77/343018577.db2.gz GEMJSXWHUQHBSI-QMMMGPOBSA-N 0 3 199.681 1.810 40 0 ADABHN C[C@H](O)CNCc1ccccc1Cl 8498063 343018656 /nfs/dbraw/zinc/01/86/56/343018656.db2.gz XNTCJVGYFWBECT-QMMMGPOBSA-N 0 3 199.681 1.810 40 0 ADABHN CCCCc1sc(N)nc1O 8603211 343018984 /nfs/dbraw/zinc/01/89/84/343018984.db2.gz RBXFQGUARPUEMP-RXMQYKEDSA-N 0 3 172.253 1.133 40 0 ADABHN CCCCC1SC(N)=NC1=O 8603211 343018986 /nfs/dbraw/zinc/01/89/86/343018986.db2.gz RBXFQGUARPUEMP-RXMQYKEDSA-N 0 3 172.253 1.133 40 0 ADABHN Cc1cc(NN)nc(C(C)C)n1 8731071 343020706 /nfs/dbraw/zinc/02/07/06/343020706.db2.gz LNVQHPKZMQJEIP-UHFFFAOYSA-N 0 3 166.228 1.194 40 0 ADABHN CCCCc1nc(C)cc(NN)n1 8731075 343020862 /nfs/dbraw/zinc/02/08/62/343020862.db2.gz NRVGSELBLCSILX-UHFFFAOYSA-N 0 3 180.255 1.413 40 0 ADABHN Cc1ccn2c(CN)c(C)nc2c1 11570062 343022603 /nfs/dbraw/zinc/02/26/03/343022603.db2.gz RKPQLEQHIVLOSN-UHFFFAOYSA-N 0 3 175.235 1.410 40 0 ADABHN Cc1nc2c(C)cccn2c1CN 11570043 343022627 /nfs/dbraw/zinc/02/26/27/343022627.db2.gz QTRDMUFCISFPSC-UHFFFAOYSA-N 0 3 175.235 1.410 40 0 ADABHN Cc1nc2c(s1)[C@H](C)NCC2 11595191 343022941 /nfs/dbraw/zinc/02/29/41/343022941.db2.gz VXFFWLSKWSDLMZ-YFKPBYRVSA-N 0 3 168.265 1.658 40 0 ADABHN CC(C)c1ncc(CN)s1 11760523 343024491 /nfs/dbraw/zinc/02/44/91/343024491.db2.gz BSJKAPQBFCVVSW-UHFFFAOYSA-N 0 3 156.254 1.725 40 0 in-vitro ADABHN Cc1cccc([C@@H]2CNCCO2)c1 11803001 343025099 /nfs/dbraw/zinc/02/50/99/343025099.db2.gz GCUQWEDRVYQJKG-NSHDSACASA-N 0 3 177.247 1.656 40 0 ADABHN Cc1cccc([C@H]2CNCCO2)c1 11803002 343025109 /nfs/dbraw/zinc/02/51/09/343025109.db2.gz GCUQWEDRVYQJKG-LLVKDONJSA-N 0 3 177.247 1.656 40 0 ADABHN CC[C@H](C)[C@H](N)C(=O)NCC(C)C 11959213 343027588 /nfs/dbraw/zinc/02/75/88/343027588.db2.gz VYGKZHCHWPFYHL-IUCAKERBSA-N 0 3 186.299 1.132 40 0 ADABHN CC[C@H](C)[C@H](N)C(=O)N(CC)CC 11960354 343027750 /nfs/dbraw/zinc/02/77/50/343027750.db2.gz QLDBICAEGOTPTI-IUCAKERBSA-N 0 3 186.299 1.228 40 0 ADABHN CC[C@H](C)[C@H](N)C(=O)N1CCCCC1 11959236 343027887 /nfs/dbraw/zinc/02/78/87/343027887.db2.gz CGPFEPGLMSJJPP-UWVGGRQHSA-N 0 3 198.310 1.372 40 0 ADABHN CCn1cc(CNC2CC2)cn1 12396977 343029986 /nfs/dbraw/zinc/02/99/86/343029986.db2.gz WEMOPZUFTXYUSY-UHFFFAOYSA-N 0 3 165.240 1.155 40 0 ADABHN CCn1ccc([C@H]2CCCN2)n1 12397580 343030045 /nfs/dbraw/zinc/03/00/45/343030045.db2.gz BHRJWLQZSPPYGQ-MRVPVSSYSA-N 0 3 165.240 1.328 40 0 ADABHN CCn1cc(CNC2CC2)c(C)n1 12396891 343030083 /nfs/dbraw/zinc/03/00/83/343030083.db2.gz PWTBRPHRNMORDT-UHFFFAOYSA-N 0 3 179.267 1.463 40 0 ADABHN CCn1ccc([C@@H]2CCCN2)n1 12397578 343030186 /nfs/dbraw/zinc/03/01/86/343030186.db2.gz BHRJWLQZSPPYGQ-QMMMGPOBSA-N 0 3 165.240 1.328 40 0 ADABHN CN1CCC[C@@H]1c1ccncc1 13512918 343035747 /nfs/dbraw/zinc/03/57/47/343035747.db2.gz DMRUVRQCQAKJTQ-SNVBAGLBSA-N 0 3 162.236 1.848 40 0 ADABHN Cc1ccc(OCCN(C)C)cn1 13819615 343037896 /nfs/dbraw/zinc/03/78/96/343037896.db2.gz JNHNPYQEYDUHFY-UHFFFAOYSA-N 0 3 180.251 1.330 40 0 ADABHN CN(C)Cc1ccc(F)cc1 14218119 343038630 /nfs/dbraw/zinc/03/86/30/343038630.db2.gz OTIPUJJPMXLPDF-UHFFFAOYSA-N 0 3 153.200 1.887 40 0 ADABHN Cc1cc(N)nc2c1CCCC2 14982113 343040681 /nfs/dbraw/zinc/04/06/81/343040681.db2.gz RGCUFPWLSHCPCA-UHFFFAOYSA-N 0 3 162.236 1.851 40 0 ADABHN CN(C)C/C=C\COC(=O)C(C)(C)C 16951231 343045092 /nfs/dbraw/zinc/04/50/92/343045092.db2.gz CCSLQQDNKIIFJQ-SREVYHEPSA-N 0 3 199.294 1.694 40 0 ADABHN CCC(=O)c1[nH]c(N)nc1CC 16942880 343045104 /nfs/dbraw/zinc/04/51/04/343045104.db2.gz NXNWFXFRJUPAQA-UHFFFAOYSA-N 0 3 167.212 1.147 40 0 ADABHN CCCCc1sc(N)nc1O 17146199 343045950 /nfs/dbraw/zinc/04/59/50/343045950.db2.gz RBXFQGUARPUEMP-YFKPBYRVSA-N 0 3 172.253 1.133 40 0 ADABHN CCCCC1SC(N)=NC1=O 17146199 343045954 /nfs/dbraw/zinc/04/59/54/343045954.db2.gz RBXFQGUARPUEMP-YFKPBYRVSA-N 0 3 172.253 1.133 40 0 ADABHN CCn1c(C)ccc1CN 17810398 343047361 /nfs/dbraw/zinc/04/73/61/343047361.db2.gz KRSPWTRVSZZLDU-UHFFFAOYSA-N 0 3 138.214 1.275 40 0 ADABHN CCC(CC)C(=O)N1CCCNCC1 19396187 343054091 /nfs/dbraw/zinc/05/40/91/343054091.db2.gz SOAYRHMWBRUBHV-UHFFFAOYSA-N 0 3 198.310 1.245 40 0 ADABHN CC(C)[C@@H](N)C(=O)Nc1cccnc1 19432773 343055069 /nfs/dbraw/zinc/05/50/69/343055069.db2.gz ICBRQZUKWAXAHT-SECBINFHSA-N 0 3 193.250 1.003 40 0 ADABHN CC[C@H](C)[C@@H](N)C(=O)N(CC)CC 19432402 343055175 /nfs/dbraw/zinc/05/51/75/343055175.db2.gz QLDBICAEGOTPTI-DTWKUNHWSA-N 0 3 186.299 1.228 40 0 ADABHN CC[C@H](C)NC(=O)[C@H](N)CC(C)C 19442581 343055571 /nfs/dbraw/zinc/05/55/71/343055571.db2.gz XHWKZJXLLJUJJJ-DTWKUNHWSA-N 0 3 186.299 1.275 40 0 ADABHN CC[C@H](C)NC(=O)[C@@H](N)CC(C)C 19442577 343055907 /nfs/dbraw/zinc/05/59/07/343055907.db2.gz XHWKZJXLLJUJJJ-IUCAKERBSA-N 0 3 186.299 1.275 40 0 ADABHN C[C@H]1CCC[C@H](C(=O)N2CCCC2)N1 19505303 343056544 /nfs/dbraw/zinc/05/65/44/343056544.db2.gz UOXDXTNNHXINBK-VHSXEESVSA-N 0 3 196.294 1.139 40 0 ADABHN C[C@H]1CCC[C@@H](C(=O)N2CCCC2)N1 19505301 343056669 /nfs/dbraw/zinc/05/66/69/343056669.db2.gz UOXDXTNNHXINBK-UWVGGRQHSA-N 0 3 196.294 1.139 40 0 ADABHN CC(C)[C@H](N)C(=O)Nc1nccs1 19514944 343057057 /nfs/dbraw/zinc/05/70/57/343057057.db2.gz WNCFYVAHRZXVLP-LURJTMIESA-N 0 3 199.279 1.065 40 0 ADABHN CNCC(=O)NC1CCCCCCC1 19512289 343057225 /nfs/dbraw/zinc/05/72/25/343057225.db2.gz HLUGMIMPENZHEU-UHFFFAOYSA-N 0 3 198.310 1.435 40 0 ADABHN CC[C@H](C)NC(=O)[C@H](N)[C@@H](C)CC 19518984 343057474 /nfs/dbraw/zinc/05/74/74/343057474.db2.gz MGGGBJJNLFCEPU-XHNCKOQMSA-N 0 3 186.299 1.275 40 0 ADABHN CC[C@H](C)NC(=O)[C@@H](N)[C@@H](C)CC 19518982 343057498 /nfs/dbraw/zinc/05/74/98/343057498.db2.gz MGGGBJJNLFCEPU-CIUDSAMLSA-N 0 3 186.299 1.275 40 0 ADABHN CC[C@H](C)[C@@H](N)C(=O)N[C@H](C)CC 19518983 343057573 /nfs/dbraw/zinc/05/75/73/343057573.db2.gz MGGGBJJNLFCEPU-DJLDLDEBSA-N 0 3 186.299 1.275 40 0 ADABHN CNCC(=O)Nc1cc(C)cc(C)c1 19519785 343057638 /nfs/dbraw/zinc/05/76/38/343057638.db2.gz KTRUWRGDTDYFLY-UHFFFAOYSA-N 0 3 192.262 1.461 40 0 ADABHN CC[C@@H](N)c1nc2ccccc2n1C 19735068 343059316 /nfs/dbraw/zinc/05/93/16/343059316.db2.gz VWHFLHBKIBPNJO-MRVPVSSYSA-N 0 3 189.262 1.983 40 0 ADABHN CNCC(=O)N[C@@H](C)c1ccccc1 19802453 343060961 /nfs/dbraw/zinc/06/09/61/343060961.db2.gz BLPSYJARWSOKDD-VIFPVBQESA-N 0 3 192.262 1.083 40 0 ADABHN Cc1cccc2c1OC[C@@H]2N 19875254 343062486 /nfs/dbraw/zinc/06/24/86/343062486.db2.gz HIFPXIXRLNIWNE-QMMMGPOBSA-N 0 3 149.193 1.387 40 0 ADABHN CC[C@H](C)N1CCOCC1 19872678 343062520 /nfs/dbraw/zinc/06/25/20/343062520.db2.gz FDHGUCPWMSEFHX-QMMMGPOBSA-N 0 3 143.230 1.117 40 0 ADABHN Cc1cccc2c1OC[C@H]2N 19875255 343062524 /nfs/dbraw/zinc/06/25/24/343062524.db2.gz HIFPXIXRLNIWNE-MRVPVSSYSA-N 0 3 149.193 1.387 40 0 ADABHN CC[C@@H](CO)N[C@@H](C)c1cccnc1 20194984 343068982 /nfs/dbraw/zinc/06/89/82/343068982.db2.gz ZWCRHJZPEWBBIR-ONGXEEELSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@@H](CO)N[C@H](C)c1ccncc1 20194979 343068995 /nfs/dbraw/zinc/06/89/95/343068995.db2.gz CIWAWCZZGYOOJU-KOLCDFICSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@H](CO)N[C@H](C)c1ccccn1 20194969 343069043 /nfs/dbraw/zinc/06/90/43/343069043.db2.gz LRBAOZAOCQNQCD-NXEZZACHSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@H](CO)N[C@@H](C)c1cccnc1 20194987 343069068 /nfs/dbraw/zinc/06/90/68/343069068.db2.gz ZWCRHJZPEWBBIR-GXSJLCMTSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@@H](CO)N[C@H](C)c1cccnc1 20194990 343069180 /nfs/dbraw/zinc/06/91/80/343069180.db2.gz ZWCRHJZPEWBBIR-KOLCDFICSA-N 0 3 194.278 1.503 40 0 ADABHN CC[C@H](CO)N[C@@H](C)c1ccccn1 20194964 343069195 /nfs/dbraw/zinc/06/91/95/343069195.db2.gz LRBAOZAOCQNQCD-VHSXEESVSA-N 0 3 194.278 1.503 40 0 ADABHN CCCNCc1csc(C)n1 20252773 343070018 /nfs/dbraw/zinc/07/00/18/343070018.db2.gz BSWAQHNCNDMLQI-UHFFFAOYSA-N 0 3 170.281 1.951 40 0 ADABHN Cc1ccc2onc(CN)c2c1 20221759 343070042 /nfs/dbraw/zinc/07/00/42/343070042.db2.gz JHJGMBYBNDSEBB-UHFFFAOYSA-N 0 3 162.192 1.595 40 0 ADABHN CC[C@@H](N)c1ccco1 20264952 343070300 /nfs/dbraw/zinc/07/03/00/343070300.db2.gz DCBLXBXPRKTLCL-ZCFIWIBFSA-N 0 3 125.171 1.689 40 0 ADABHN CC[C@H](N)c1ccco1 20264954 343070536 /nfs/dbraw/zinc/07/05/36/343070536.db2.gz DCBLXBXPRKTLCL-LURJTMIESA-N 0 3 125.171 1.689 40 0 ADABHN CN(C)[C@H]1CNCc2ccccc21 20270303 343070747 /nfs/dbraw/zinc/07/07/47/343070747.db2.gz KUBXQBQDQRUVSD-NSHDSACASA-N 0 3 176.263 1.393 40 0 ADABHN CN(C)[C@@H]1CNCc2ccccc21 20270302 343070799 /nfs/dbraw/zinc/07/07/99/343070799.db2.gz KUBXQBQDQRUVSD-LLVKDONJSA-N 0 3 176.263 1.393 40 0 ADABHN C[C@H](NC1CC1)C(=O)NC(C)(C)C 20315299 343071478 /nfs/dbraw/zinc/07/14/78/343071478.db2.gz JYJLCMOGZVTUFN-ZETCQYMHSA-N 0 3 184.283 1.042 40 0 ADABHN NCc1csc(N2CCCCC2)n1 20439877 343073350 /nfs/dbraw/zinc/07/33/50/343073350.db2.gz CEGALTMKUPFUFJ-UHFFFAOYSA-N 0 3 197.307 1.592 40 0 ADABHN NCc1cncn1C1CCCC1 20440736 343073484 /nfs/dbraw/zinc/07/34/84/343073484.db2.gz YCKSYYRMDSPENR-UHFFFAOYSA-N 0 3 165.240 1.457 40 0 ADABHN C[C@H](NCCO)c1cccc(Cl)c1 20596936 343074854 /nfs/dbraw/zinc/07/48/54/343074854.db2.gz YNHSNBGZZGPSRN-QMMMGPOBSA-N 0 3 199.681 1.983 40 0 ADABHN CN1CCc2cccc3c2[C@H]1CNC3 22027306 343077672 /nfs/dbraw/zinc/07/76/72/343077672.db2.gz ONUGFRQAKBQUQV-LLVKDONJSA-N 0 3 188.274 1.319 40 0 ADABHN CC[C@](C)(C(=O)OC)N1CCCC1 22123448 343079092 /nfs/dbraw/zinc/07/90/92/343079092.db2.gz CELCVNPOVZFJDE-SNVBAGLBSA-N 0 3 185.267 1.424 40 0 ADABHN CC[C@H](C(=O)OC)N1CCC[C@@H](C)C1 22123184 343079268 /nfs/dbraw/zinc/07/92/68/343079268.db2.gz IWMBTNCPWCTFMF-NXEZZACHSA-N 0 3 199.294 1.670 40 0 ADABHN CC[C@@](C)(C(=O)OC)N1CCCCC1 22123459 343079310 /nfs/dbraw/zinc/07/93/10/343079310.db2.gz JJBKUBHQCYXYNE-NSHDSACASA-N 0 3 199.294 1.814 40 0 ADABHN CC[C@](C)(C(=O)OC)N1CCCCC1 22123455 343079324 /nfs/dbraw/zinc/07/93/24/343079324.db2.gz JJBKUBHQCYXYNE-LLVKDONJSA-N 0 3 199.294 1.814 40 0 ADABHN CC[C@H](C(=O)OC)N1CCCCCC1 22123263 343079380 /nfs/dbraw/zinc/07/93/80/343079380.db2.gz KFSCIONNGVMGFN-SNVBAGLBSA-N 0 3 199.294 1.814 40 0 ADABHN CC[C@H](C(=O)OC)N1CCCC[C@@H]1C 22123176 343079399 /nfs/dbraw/zinc/07/93/99/343079399.db2.gz GVYZNXQWLOUPDX-VHSXEESVSA-N 0 3 199.294 1.812 40 0 ADABHN Cc1cn2c(CN)cnc2s1 31974085 343094677 /nfs/dbraw/zinc/09/46/77/343094677.db2.gz ICVFYKDTFFVHJR-UHFFFAOYSA-N 0 3 167.237 1.163 40 0 ADABHN Cc1cccn2c([C@H](C)N)cnc12 31911667 343094771 /nfs/dbraw/zinc/09/47/71/343094771.db2.gz SJSWXPKQRCOTCR-QMMMGPOBSA-N 0 3 175.235 1.662 40 0 ADABHN CN1CCC[C@@H](c2ccccn2)C1 33608777 343105868 /nfs/dbraw/zinc/10/58/68/343105868.db2.gz QSRDMJLZGFNRPM-SNVBAGLBSA-N 0 3 176.263 1.891 40 0 ADABHN CN(C)Cc1c[nH]c2nccnc12 33849102 343107298 /nfs/dbraw/zinc/10/72/98/343107298.db2.gz OCTNAMANGOAZGN-UHFFFAOYSA-N 0 3 176.223 1.020 40 0 ADABHN CN(CCO)Cc1cccc(F)c1 33995016 343108943 /nfs/dbraw/zinc/10/89/43/343108943.db2.gz QCLVWJDMUDVXCM-UHFFFAOYSA-N 0 3 183.226 1.250 40 0 ADABHN CN(C)[C@](C)(CO)c1cccs1 34335455 343116952 /nfs/dbraw/zinc/11/69/52/343116952.db2.gz HWAYRYLDFIVGAQ-SECBINFHSA-N 0 3 185.292 1.517 40 0 ADABHN CN(C)[C@@H](CO)c1ccccc1 34518968 343120716 /nfs/dbraw/zinc/12/07/16/343120716.db2.gz RDSMPQNNVZOQRI-JTQLQIEISA-N 0 3 165.236 1.282 40 0 ADABHN CN(C)[C@H](CO)c1ccccc1 34518969 343120755 /nfs/dbraw/zinc/12/07/55/343120755.db2.gz RDSMPQNNVZOQRI-SNVBAGLBSA-N 0 3 165.236 1.282 40 0 ADABHN CN(C)C[C@@H]1CSC(=N)S1 34897459 343125564 /nfs/dbraw/zinc/12/55/64/343125564.db2.gz XCMPHSVHEXXFBQ-RXMQYKEDSA-N 0 3 176.310 1.331 40 0 ADABHN Cc1ccc(CN(C)CCO)cc1 35116461 343128399 /nfs/dbraw/zinc/12/83/99/343128399.db2.gz JKDITVMIGDEGFA-UHFFFAOYSA-N 0 3 179.263 1.419 40 0 ADABHN CCCCNCc1ccnn1C 35273532 343130925 /nfs/dbraw/zinc/13/09/25/343130925.db2.gz RWVKNUQXJKJDBR-UHFFFAOYSA-N 0 3 167.256 1.310 40 0 ADABHN CC(C)NCc1ccoc1 35572361 343133042 /nfs/dbraw/zinc/13/30/42/343133042.db2.gz AHLWUUPJZWNVMU-UHFFFAOYSA-N 0 3 139.198 1.778 40 0 ADABHN C[C@H](O)CN[C@@H](C)c1ccncc1 35601995 343133484 /nfs/dbraw/zinc/13/34/84/343133484.db2.gz ZYSICCPNJBVIEL-IUCAKERBSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](NC[C@@H](C)O)c1ccccn1 35602000 343133571 /nfs/dbraw/zinc/13/35/71/343133571.db2.gz GZVVSXLMMMQDIY-BDAKNGLRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](O)CN[C@H](C)c1cccnc1 35601993 343133598 /nfs/dbraw/zinc/13/35/98/343133598.db2.gz QJLXIXDIUMWQAQ-DTWKUNHWSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](NC[C@@H](C)O)c1cccnc1 35601992 343133632 /nfs/dbraw/zinc/13/36/32/343133632.db2.gz QJLXIXDIUMWQAQ-BDAKNGLRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](O)CN[C@H](C)c1ccccn1 35602001 343133656 /nfs/dbraw/zinc/13/36/56/343133656.db2.gz GZVVSXLMMMQDIY-DTWKUNHWSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](NC[C@@H](C)O)c1ccncc1 35601996 343133719 /nfs/dbraw/zinc/13/37/19/343133719.db2.gz ZYSICCPNJBVIEL-BDAKNGLRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](O)CN[C@@H](C)c1cccnc1 35601991 343133776 /nfs/dbraw/zinc/13/37/76/343133776.db2.gz QJLXIXDIUMWQAQ-IUCAKERBSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](O)CN[C@H](C)c1ccncc1 35601997 343133833 /nfs/dbraw/zinc/13/38/33/343133833.db2.gz ZYSICCPNJBVIEL-DTWKUNHWSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](O)CN[C@@H](C)c1ccccn1 35601999 343133843 /nfs/dbraw/zinc/13/38/43/343133843.db2.gz GZVVSXLMMMQDIY-IUCAKERBSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](CO)N[C@H](C)c1ccncc1 35603331 343133962 /nfs/dbraw/zinc/13/39/62/343133962.db2.gz CBUYFWOJUWTFCD-RKDXNWHRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](CO)N[C@H](C)c1ccccn1 35603339 343134116 /nfs/dbraw/zinc/13/41/16/343134116.db2.gz PQOYUCXVCHZHHE-RKDXNWHRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](N[C@H](C)CO)c1ccncc1 35603327 343134121 /nfs/dbraw/zinc/13/41/21/343134121.db2.gz CBUYFWOJUWTFCD-BDAKNGLRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](N[C@H](C)CO)c1cccnc1 35603319 343134131 /nfs/dbraw/zinc/13/41/31/343134131.db2.gz BCYIXIRRDVSPPU-BDAKNGLRSA-N 0 3 180.251 1.113 40 0 ADABHN C[C@H](CO)N[C@H](C)c1cccnc1 35603323 343134315 /nfs/dbraw/zinc/13/43/15/343134315.db2.gz BCYIXIRRDVSPPU-RKDXNWHRSA-N 0 3 180.251 1.113 40 0 ADABHN CC[C@@]1(CN)CC(C(C)C)=NO1 35655719 343136143 /nfs/dbraw/zinc/13/61/43/343136143.db2.gz LMGVLSUSCFOAKB-VIFPVBQESA-N 0 3 170.256 1.526 40 0 ADABHN CC[C@]1(CN)CC(C(C)C)=NO1 35655718 343136221 /nfs/dbraw/zinc/13/62/21/343136221.db2.gz LMGVLSUSCFOAKB-SECBINFHSA-N 0 3 170.256 1.526 40 0 ADABHN CCC1=NO[C@](CC)(CN)C1 35655711 343136270 /nfs/dbraw/zinc/13/62/70/343136270.db2.gz FHVNESMOFBWLAH-QMMMGPOBSA-N 0 3 156.229 1.280 40 0 ADABHN CC[C@H](C(=O)OC)N1CCC[C@H](C)C1 35655755 343136277 /nfs/dbraw/zinc/13/62/77/343136277.db2.gz IWMBTNCPWCTFMF-VHSXEESVSA-N 0 3 199.294 1.670 40 0 ADABHN C[C@H](N)C(=O)N(C)Cc1ccsc1 35719300 343137228 /nfs/dbraw/zinc/13/72/28/343137228.db2.gz RXISAMZRDSMQIJ-ZETCQYMHSA-N 0 3 198.291 1.054 40 0 ADABHN Cc1ccc2nc(C)c(N)n2c1 36222205 343141759 /nfs/dbraw/zinc/14/17/59/343141759.db2.gz MIETYAQHSFNPIN-UHFFFAOYSA-N 0 3 161.208 1.533 40 0 ADABHN CN(C)Cc1ccc2n[nH]cc2c1 36533268 343146906 /nfs/dbraw/zinc/14/69/06/343146906.db2.gz HFQBQDXXXNJHAC-UHFFFAOYSA-N 0 3 175.235 1.625 40 0 ADABHN Cc1nc([C@@H]2CCCCN2)[nH]c1C 36876539 343152649 /nfs/dbraw/zinc/15/26/49/343152649.db2.gz KASZGCZZGGXXJZ-VIFPVBQESA-N 0 3 179.267 1.841 40 0 in-vitro ADABHN Cc1nc([C@H]2CCCCN2)[nH]c1C 36876540 343152808 /nfs/dbraw/zinc/15/28/08/343152808.db2.gz KASZGCZZGGXXJZ-SECBINFHSA-N 0 3 179.267 1.841 40 0 in-vitro ADABHN CCCCCNCc1ccnn1C 36901048 343154014 /nfs/dbraw/zinc/15/40/14/343154014.db2.gz WVYJOZAPXFDNIF-UHFFFAOYSA-N 0 3 181.283 1.700 40 0 ADABHN C[C@H]1CN[C@@H]2CCCC[C@@H]2O1 37117000 343160355 /nfs/dbraw/zinc/16/03/55/343160355.db2.gz OBXYMHAJTBIDRM-YIZRAAEISA-N 0 3 155.241 1.306 40 0 ADABHN C[C@H]1CN[C@H]2CCCC[C@@H]2O1 37117002 343160642 /nfs/dbraw/zinc/16/06/42/343160642.db2.gz OBXYMHAJTBIDRM-CIUDSAMLSA-N 0 3 155.241 1.306 40 0 ADABHN C[C@H]1CCCCN1C(=O)CNC1CC1 37395032 343167561 /nfs/dbraw/zinc/16/75/61/343167561.db2.gz NJEWLSVUGMRDGB-VIFPVBQESA-N 0 3 196.294 1.139 40 0 ADABHN CCC(C)(C)NC(=O)CNC1CC1 37390353 343167815 /nfs/dbraw/zinc/16/78/15/343167815.db2.gz NLPWLIKITBSWLC-UHFFFAOYSA-N 0 3 184.283 1.043 40 0 ADABHN C[C@H](NCC(C)(C)O)c1ccncc1 37692315 343174561 /nfs/dbraw/zinc/17/45/61/343174561.db2.gz XHFMVYMSHVMJLY-VIFPVBQESA-N 0 3 194.278 1.503 40 0 ADABHN CCc1ccc([C@H](CO)NC)cc1 38121212 343185208 /nfs/dbraw/zinc/18/52/08/343185208.db2.gz LAKRERPTLHCWKW-NSHDSACASA-N 0 3 179.263 1.502 40 0 ADABHN CN(C)CCN1C=CC(=CN=O)C=C1 38311715 343186909 /nfs/dbraw/zinc/18/69/09/343186909.db2.gz JUOUHLJTXUKSQL-UHFFFAOYSA-N 0 3 193.250 1.541 40 0 ADABHN CN1CCC2(CCC2=O)CC1 38522716 343188681 /nfs/dbraw/zinc/18/86/81/343188681.db2.gz KGXXBJHIYNQDBK-UHFFFAOYSA-N 0 3 153.225 1.061 40 0 ADABHN Cc1cc2cnccc2n1C 39050064 343193563 /nfs/dbraw/zinc/19/35/63/343193563.db2.gz JNZZRIPJDDRDAF-UHFFFAOYSA-N 0 3 146.193 1.882 40 0 ADABHN CCn1cccc1CN(C)C 39080342 343197165 /nfs/dbraw/zinc/19/71/65/343197165.db2.gz JFBHVEAHHRQQJL-UHFFFAOYSA-N 0 3 152.241 1.570 40 0 ADABHN CN1CCN[C@H](c2cccs2)C1 39114389 343201081 /nfs/dbraw/zinc/20/10/81/343201081.db2.gz LQUMPDKIHCGDTG-QMMMGPOBSA-N 0 3 182.292 1.324 40 0 ADABHN Cc1nc2cc(N)c(C)cc2[nH]1 39116117 343201397 /nfs/dbraw/zinc/20/13/97/343201397.db2.gz BLPNLOXJPLUWPK-UHFFFAOYSA-N 0 3 161.208 1.762 40 0 ADABHN Cc1nc2cc(C)c(N)cc2[nH]1 39116117 343201398 /nfs/dbraw/zinc/20/13/98/343201398.db2.gz BLPNLOXJPLUWPK-UHFFFAOYSA-N 0 3 161.208 1.762 40 0 ADABHN Cc1[nH]c(N)nc1-c1ccccc1 39236050 343207383 /nfs/dbraw/zinc/20/73/83/343207383.db2.gz YBSODXQOFIZDQZ-UHFFFAOYSA-N 0 3 173.219 1.967 40 0 ADABHN CN1Cc2ccccc2[C@H](O)C1 39241536 343207714 /nfs/dbraw/zinc/20/77/14/343207714.db2.gz WKXFPPWKGPJVEE-SNVBAGLBSA-N 0 3 163.220 1.165 40 0 ADABHN CN1Cc2ccccc2[C@@H](O)C1 39241537 343207749 /nfs/dbraw/zinc/20/77/49/343207749.db2.gz WKXFPPWKGPJVEE-JTQLQIEISA-N 0 3 163.220 1.165 40 0 ADABHN CN(C)[C@H](CCO)c1ccccc1 39241263 343207877 /nfs/dbraw/zinc/20/78/77/343207877.db2.gz LPTVKPNWVGBWSU-LLVKDONJSA-N 0 3 179.263 1.672 40 0 ADABHN CCCCNCc1cc(C)nn1C 41050855 343227412 /nfs/dbraw/zinc/22/74/12/343227412.db2.gz AKOYMODTUVQBSO-UHFFFAOYSA-N 0 3 181.283 1.618 40 0 ADABHN CCCNCc1cc(C)nn1C 41050850 343227414 /nfs/dbraw/zinc/22/74/14/343227414.db2.gz CNCZASBPZDZKTI-UHFFFAOYSA-N 0 3 167.256 1.228 40 0 ADABHN CC[C@H](N)c1nnc(C(C)C)[nH]1 41058566 343228864 /nfs/dbraw/zinc/22/88/64/343228864.db2.gz WWDQEWDCNNFYIK-LURJTMIESA-N 0 3 168.244 1.338 40 0 ADABHN CC[C@H](N)c1n[nH]c(C(C)C)n1 41058566 343228867 /nfs/dbraw/zinc/22/88/67/343228867.db2.gz WWDQEWDCNNFYIK-LURJTMIESA-N 0 3 168.244 1.338 40 0 ADABHN CC(C)c1nnc([C@@H](N)C(C)C)[nH]1 41058524 343228907 /nfs/dbraw/zinc/22/89/07/343228907.db2.gz XEMUPQSCRILGHP-ZETCQYMHSA-N 0 3 182.271 1.584 40 0 ADABHN CC(C)c1nc([C@@H](N)C(C)C)n[nH]1 41058524 343228909 /nfs/dbraw/zinc/22/89/09/343228909.db2.gz XEMUPQSCRILGHP-ZETCQYMHSA-N 0 3 182.271 1.584 40 0 ADABHN CC(C)[C@@H](N)c1nnc(C2CC2)[nH]1 41058742 343229105 /nfs/dbraw/zinc/22/91/05/343229105.db2.gz PJQBRJONVATLKW-SSDOTTSWSA-N 0 3 180.255 1.338 40 0 ADABHN CC(C)[C@@H](N)c1n[nH]c(C2CC2)n1 41058742 343229109 /nfs/dbraw/zinc/22/91/09/343229109.db2.gz PJQBRJONVATLKW-SSDOTTSWSA-N 0 3 180.255 1.338 40 0 ADABHN CC[C@@H](N)c1nnc(C2CC2)[nH]1 41058784 343229115 /nfs/dbraw/zinc/22/91/15/343229115.db2.gz ZSZJFNBWQHTMCT-ZCFIWIBFSA-N 0 3 166.228 1.092 40 0 ADABHN CC[C@@H](N)c1n[nH]c(C2CC2)n1 41058784 343229117 /nfs/dbraw/zinc/22/91/17/343229117.db2.gz ZSZJFNBWQHTMCT-ZCFIWIBFSA-N 0 3 166.228 1.092 40 0 ADABHN CC[C@H](N)c1nnc(C2CC2)[nH]1 41058783 343229157 /nfs/dbraw/zinc/22/91/57/343229157.db2.gz ZSZJFNBWQHTMCT-LURJTMIESA-N 0 3 166.228 1.092 40 0 ADABHN CC[C@H](N)c1n[nH]c(C2CC2)n1 41058783 343229159 /nfs/dbraw/zinc/22/91/59/343229159.db2.gz ZSZJFNBWQHTMCT-LURJTMIESA-N 0 3 166.228 1.092 40 0 ADABHN CC(C)[C@H](N)c1nnc(C2CC2)[nH]1 41058741 343229188 /nfs/dbraw/zinc/22/91/88/343229188.db2.gz PJQBRJONVATLKW-ZETCQYMHSA-N 0 3 180.255 1.338 40 0 ADABHN CC(C)[C@H](N)c1n[nH]c(C2CC2)n1 41058741 343229191 /nfs/dbraw/zinc/22/91/91/343229191.db2.gz PJQBRJONVATLKW-ZETCQYMHSA-N 0 3 180.255 1.338 40 0 ADABHN CC(C)c1nnc([C@H](N)C(C)C)[nH]1 41058523 343229216 /nfs/dbraw/zinc/22/92/16/343229216.db2.gz XEMUPQSCRILGHP-SSDOTTSWSA-N 0 3 182.271 1.584 40 0 ADABHN CC(C)c1nc([C@H](N)C(C)C)n[nH]1 41058523 343229217 /nfs/dbraw/zinc/22/92/17/343229217.db2.gz XEMUPQSCRILGHP-SSDOTTSWSA-N 0 3 182.271 1.584 40 0 ADABHN CC[C@@H](N)c1nnc(C(C)C)[nH]1 41058567 343229227 /nfs/dbraw/zinc/22/92/27/343229227.db2.gz WWDQEWDCNNFYIK-ZCFIWIBFSA-N 0 3 168.244 1.338 40 0 ADABHN CC[C@@H](N)c1n[nH]c(C(C)C)n1 41058567 343229229 /nfs/dbraw/zinc/22/92/29/343229229.db2.gz WWDQEWDCNNFYIK-ZCFIWIBFSA-N 0 3 168.244 1.338 40 0 ADABHN CC(C)c1nc([C@H](N)C(C)(C)C)n[nH]1 41058569 343229395 /nfs/dbraw/zinc/22/93/95/343229395.db2.gz BNJZGXOFHOBLIH-ZETCQYMHSA-N 0 3 196.298 1.974 40 0 ADABHN CN(C)[C@@H](CO)c1cccs1 41168467 343230828 /nfs/dbraw/zinc/23/08/28/343230828.db2.gz ZTRQCQCVRQEGFU-ZETCQYMHSA-N 0 3 171.265 1.343 40 0 ADABHN CC(C)Nc1ncccc1CN 41167988 343231072 /nfs/dbraw/zinc/23/10/72/343231072.db2.gz WVYGVDXBAWVPBP-UHFFFAOYSA-N 0 3 165.240 1.361 40 0 ADABHN C[C@H](O)[C@H](N)c1ccc(F)cc1 41168229 343231153 /nfs/dbraw/zinc/23/11/53/343231153.db2.gz HPHULVZWOLCSFD-RCOVLWMOSA-N 0 3 169.199 1.206 40 0 ADABHN CN(C)[C@H](CO)c1cccs1 41168469 343231197 /nfs/dbraw/zinc/23/11/97/343231197.db2.gz ZTRQCQCVRQEGFU-SSDOTTSWSA-N 0 3 171.265 1.343 40 0 ADABHN Cc1ccc([C@@H](CO)N(C)C)cc1 41200895 343231679 /nfs/dbraw/zinc/23/16/79/343231679.db2.gz HYFRPXMQFGDZEN-LLVKDONJSA-N 0 3 179.263 1.590 40 0 ADABHN C[C@H](O)[C@H](N)c1ccc(Cl)cc1 41203349 343231717 /nfs/dbraw/zinc/23/17/17/343231717.db2.gz XBAXSYKCTIVRON-RCOVLWMOSA-N 0 3 185.654 1.721 40 0 ADABHN Cc1cccc([C@@H](CO)N(C)C)c1 41200871 343231777 /nfs/dbraw/zinc/23/17/77/343231777.db2.gz TXRCQNRUIDNIFA-LLVKDONJSA-N 0 3 179.263 1.590 40 0 ADABHN Cc1cccc([C@H](CO)N(C)C)c1 41200874 343231792 /nfs/dbraw/zinc/23/17/92/343231792.db2.gz TXRCQNRUIDNIFA-NSHDSACASA-N 0 3 179.263 1.590 40 0 ADABHN C[C@H](O)[C@H](N)c1cccc(Cl)c1 41203333 343231872 /nfs/dbraw/zinc/23/18/72/343231872.db2.gz MZZURCGUMUSESO-RCOVLWMOSA-N 0 3 185.654 1.721 40 0 ADABHN CN(C)[C@@H](CO)c1ccc(F)cc1 41202284 343231922 /nfs/dbraw/zinc/23/19/22/343231922.db2.gz BGPYGDDJANPCPD-JTQLQIEISA-N 0 3 183.226 1.421 40 0 ADABHN Cc1ccc([C@H](CO)N(C)C)cc1 41200898 343231945 /nfs/dbraw/zinc/23/19/45/343231945.db2.gz HYFRPXMQFGDZEN-NSHDSACASA-N 0 3 179.263 1.590 40 0 ADABHN CCc1ccc([C@@H](CO)N(C)C)cc1 41206294 343232460 /nfs/dbraw/zinc/23/24/60/343232460.db2.gz UUCYPBUEBKATFM-GFCCVEGCSA-N 0 3 193.290 1.844 40 0 ADABHN CN(C)[C@@H](CO)c1ccc(Cl)cc1 41210115 343232491 /nfs/dbraw/zinc/23/24/91/343232491.db2.gz RIWGPWSAIILDNJ-JTQLQIEISA-N 0 3 199.681 1.935 40 0 ADABHN CN(C)[C@H](CO)c1cccc(Cl)c1 41210101 343232528 /nfs/dbraw/zinc/23/25/28/343232528.db2.gz ZHLWBCLVZQNRSV-SNVBAGLBSA-N 0 3 199.681 1.935 40 0 ADABHN CN(C)[C@@H](CO)c1cccc(Cl)c1 41210099 343232688 /nfs/dbraw/zinc/23/26/88/343232688.db2.gz ZHLWBCLVZQNRSV-JTQLQIEISA-N 0 3 199.681 1.935 40 0 ADABHN CCc1ccc([C@H](CO)N(C)C)cc1 41206295 343232839 /nfs/dbraw/zinc/23/28/39/343232839.db2.gz UUCYPBUEBKATFM-LBPRGKRZSA-N 0 3 193.290 1.844 40 0 ADABHN Cc1cccc(CN(C)CCO)c1 41392240 343234581 /nfs/dbraw/zinc/23/45/81/343234581.db2.gz SWVVGGRVXDIFRL-UHFFFAOYSA-N 0 3 179.263 1.419 40 0 ADABHN CN(CCO)Cc1ccc(F)cc1 41392238 343234693 /nfs/dbraw/zinc/23/46/93/343234693.db2.gz KWMIQGYXAKBHDB-UHFFFAOYSA-N 0 3 183.226 1.250 40 0 ADABHN Cc1nc(NC(=O)[C@@H](C)N)sc1C 42477010 343244286 /nfs/dbraw/zinc/24/42/86/343244286.db2.gz XSWOAQUFMUFWEF-SCSAIBSYSA-N 0 3 199.279 1.046 40 0 ADABHN CN1CC[C@@H](NCc2ccsc2)C1 42543973 343245256 /nfs/dbraw/zinc/24/52/56/343245256.db2.gz AVMAXELCGPRHBQ-SNVBAGLBSA-N 0 3 196.319 1.542 40 0 ADABHN CN1CC[C@H](NCc2ccco2)C1 42543943 343245278 /nfs/dbraw/zinc/24/52/78/343245278.db2.gz IQFNHLLLTYVBTJ-VIFPVBQESA-N 0 3 180.251 1.073 40 0 ADABHN CN1CC[C@H](NCc2ccsc2)C1 42543971 343245528 /nfs/dbraw/zinc/24/55/28/343245528.db2.gz AVMAXELCGPRHBQ-JTQLQIEISA-N 0 3 196.319 1.542 40 0 ADABHN CN1CC[C@@H](NCc2ccco2)C1 42543945 343245640 /nfs/dbraw/zinc/24/56/40/343245640.db2.gz IQFNHLLLTYVBTJ-SECBINFHSA-N 0 3 180.251 1.073 40 0 ADABHN Cc1ccc(CN[C@H]2CCN(C)C2)o1 42543957 343245753 /nfs/dbraw/zinc/24/57/53/343245753.db2.gz XDDMPFDPFPBDNS-JTQLQIEISA-N 0 3 194.278 1.382 40 0 ADABHN Cc1ccc(CN[C@@H]2CCN(C)C2)o1 42543955 343245760 /nfs/dbraw/zinc/24/57/60/343245760.db2.gz XDDMPFDPFPBDNS-SNVBAGLBSA-N 0 3 194.278 1.382 40 0 ADABHN C[C@H](N[C@@H]1CCN(C)C1)c1ccco1 42544247 343245778 /nfs/dbraw/zinc/24/57/78/343245778.db2.gz YNKMHHKRJKIOCN-VHSXEESVSA-N 0 3 194.278 1.634 40 0 ADABHN Cc1nc(NC(=O)[C@H](C)N)sc1C 42573187 343247259 /nfs/dbraw/zinc/24/72/59/343247259.db2.gz XSWOAQUFMUFWEF-BYPYZUCNSA-N 0 3 199.279 1.046 40 0 ADABHN CC1=NCCNC(C(F)(F)F)=C1 43463991 343252497 /nfs/dbraw/zinc/25/24/97/343252497.db2.gz ZAYNEJSMBYEWTC-UHFFFAOYSA-N 0 3 178.157 1.497 40 0 ADABHN Cc1cccc2c1O[C@@H](C)[C@@H]2N 43633431 343257165 /nfs/dbraw/zinc/25/71/65/343257165.db2.gz RQUCRIJKSDYEDL-CBAPKCEASA-N 0 3 163.220 1.776 40 0 ADABHN C[C@H]1Oc2c(F)cc(F)cc2[C@@H]1N 43633974 343257170 /nfs/dbraw/zinc/25/71/70/343257170.db2.gz OCLQVTSUNIZYKI-SPGJFGJESA-N 0 3 185.173 1.746 40 0 ADABHN Cc1cccc2c1O[C@H](C)[C@H]2N 43633432 343257313 /nfs/dbraw/zinc/25/73/13/343257313.db2.gz RQUCRIJKSDYEDL-VXNVDRBHSA-N 0 3 163.220 1.776 40 0 ADABHN C[C@H]1Oc2c(F)cc(F)cc2[C@H]1N 43633968 343257332 /nfs/dbraw/zinc/25/73/32/343257332.db2.gz OCLQVTSUNIZYKI-VHWMUFPASA-N 0 3 185.173 1.746 40 0 ADABHN Cc1cccc2c1O[C@@H](C)[C@H]2N 43633434 343257402 /nfs/dbraw/zinc/25/74/02/343257402.db2.gz RQUCRIJKSDYEDL-IONNQARKSA-N 0 3 163.220 1.776 40 0 ADABHN C[C@H]1Oc2ccc(F)cc2[C@@H]1N 43633664 343257434 /nfs/dbraw/zinc/25/74/34/343257434.db2.gz TXWDZIJRNIITEM-MLUIRONXSA-N 0 3 167.183 1.606 40 0 ADABHN CC[C@H]1CCC(=O)[C@@H](N)C1 43651880 343258060 /nfs/dbraw/zinc/25/80/60/343258060.db2.gz XCHNGYWLCQVBMR-BQBZGAKWSA-N 0 3 141.214 1.093 40 0 ADABHN CC[C@@H]1CCC(=O)[C@H](N)C1 43651875 343258087 /nfs/dbraw/zinc/25/80/87/343258087.db2.gz XCHNGYWLCQVBMR-RNFRBKRXSA-N 0 3 141.214 1.093 40 0 ADABHN CC[C@@H]1CCC(=O)[C@@H](N)C1 43651879 343258122 /nfs/dbraw/zinc/25/81/22/343258122.db2.gz XCHNGYWLCQVBMR-RQJHMYQMSA-N 0 3 141.214 1.093 40 0 ADABHN CC[C@H]1CCC(=O)[C@H](N)C1 43651877 343258184 /nfs/dbraw/zinc/25/81/84/343258184.db2.gz XCHNGYWLCQVBMR-NKWVEPMBSA-N 0 3 141.214 1.093 40 0 ADABHN Cc1ccc([C@@H](N)CCO)s1 44198028 343262016 /nfs/dbraw/zinc/26/20/16/343262016.db2.gz DOKNARALGPKJCL-ZETCQYMHSA-N 0 3 171.265 1.439 40 0 ADABHN Cc1cc(C)c(CN)c(Cl)n1 44236532 343262630 /nfs/dbraw/zinc/26/26/30/343262630.db2.gz DIHVSJJEHJPPLZ-UHFFFAOYSA-N 0 3 170.643 1.811 40 0 ADABHN Cc1ccc(F)c([C@@H](N)CCO)c1 44234365 343262643 /nfs/dbraw/zinc/26/26/43/343262643.db2.gz GHSBYGCOHBBIDG-JTQLQIEISA-N 0 3 183.226 1.516 40 0 ADABHN Cc1ccc(F)c([C@H](N)CCO)c1 44234361 343262699 /nfs/dbraw/zinc/26/26/99/343262699.db2.gz GHSBYGCOHBBIDG-SNVBAGLBSA-N 0 3 183.226 1.516 40 0 ADABHN Cc1ccc([C@@H](N)CCO)c(F)c1 44235601 343262711 /nfs/dbraw/zinc/26/27/11/343262711.db2.gz RIRUUXIAGMYBHB-JTQLQIEISA-N 0 3 183.226 1.516 40 0 ADABHN Cc1ccsc1[C@H](N)CCO 44232529 343262807 /nfs/dbraw/zinc/26/28/07/343262807.db2.gz WIRLDGKQEBXDOF-SSDOTTSWSA-N 0 3 171.265 1.439 40 0 ADABHN Cc1csc(N)c1CN 44249794 343262860 /nfs/dbraw/zinc/26/28/60/343262860.db2.gz FDTCCHMSBQEELF-UHFFFAOYSA-N 0 3 142.227 1.097 40 0 ADABHN Cc1ccc([C@H](N)CCO)c(F)c1 44235598 343262869 /nfs/dbraw/zinc/26/28/69/343262869.db2.gz RIRUUXIAGMYBHB-SNVBAGLBSA-N 0 3 183.226 1.516 40 0 ADABHN Cc1cc(C)c(CN)c(=S)[nH]1 44250278 343262875 /nfs/dbraw/zinc/26/28/75/343262875.db2.gz HCMMUACNRAEQMR-UHFFFAOYSA-N 0 3 168.265 1.820 40 0 ADABHN Cc1ccsc1[C@@H](N)CCO 44232533 343262880 /nfs/dbraw/zinc/26/28/80/343262880.db2.gz WIRLDGKQEBXDOF-ZETCQYMHSA-N 0 3 171.265 1.439 40 0 ADABHN CC(C)[C@H](N)c1ccco1 44467210 343265916 /nfs/dbraw/zinc/26/59/16/343265916.db2.gz PXVNXKHDHZIQNP-QMMMGPOBSA-N 0 3 139.198 1.935 40 0 ADABHN Cc1ccc(F)c([C@@H](N)CN)c1 44472254 343266384 /nfs/dbraw/zinc/26/63/84/343266384.db2.gz FJCPOTWIKINTJF-VIFPVBQESA-N 0 3 168.215 1.093 40 0 ADABHN C[C@H](NC1CC1)c1cnn(C)c1 44494177 343266774 /nfs/dbraw/zinc/26/67/74/343266774.db2.gz NCLCHHYODZXHBL-ZETCQYMHSA-N 0 3 165.240 1.233 40 0 ADABHN Cc1cc2[nH]cc(N)c2cn1 44713120 343268579 /nfs/dbraw/zinc/26/85/79/343268579.db2.gz MNTCBIKDERKVMW-UHFFFAOYSA-N 0 3 147.181 1.454 40 0 in-vitro ADABHN CCn1cccc1CNCCOC 45205828 343271788 /nfs/dbraw/zinc/27/17/88/343271788.db2.gz OOOOJBCAJFJLEV-UHFFFAOYSA-N 0 3 182.267 1.244 40 0 ADABHN CCCCN1C[C@@H]2C[C@H](C1)C2=O 47845165 343273111 /nfs/dbraw/zinc/27/31/11/343273111.db2.gz GEGAPRIPUAYATL-DTORHVGOSA-N 0 3 167.252 1.307 40 0 ADABHN CCCN1CCC(C(=O)OCC)CC1 48068296 343273530 /nfs/dbraw/zinc/27/35/30/343273530.db2.gz PFZMRZVBGLZEEV-UHFFFAOYSA-N 0 3 199.294 1.672 40 0 ADABHN Cc1cc(C=O)cn1-c1ccncc1 48508568 343274642 /nfs/dbraw/zinc/27/46/42/343274642.db2.gz IGZRSPZJCSSULS-UHFFFAOYSA-N 0 3 186.214 1.993 40 0 ADABHN CCc1nnc([C@@H](N)C(C)C)[nH]1 48630893 343275060 /nfs/dbraw/zinc/27/50/60/343275060.db2.gz WRNHNEALHPOXOP-ZETCQYMHSA-N 0 3 168.244 1.023 40 0 ADABHN CCc1nc([C@@H](N)C(C)C)n[nH]1 48630893 343275061 /nfs/dbraw/zinc/27/50/61/343275061.db2.gz WRNHNEALHPOXOP-ZETCQYMHSA-N 0 3 168.244 1.023 40 0 ADABHN CCc1nnc([C@H](N)C(C)C)[nH]1 48630892 343275083 /nfs/dbraw/zinc/27/50/83/343275083.db2.gz WRNHNEALHPOXOP-SSDOTTSWSA-N 0 3 168.244 1.023 40 0 ADABHN CCc1nc([C@H](N)C(C)C)n[nH]1 48630892 343275086 /nfs/dbraw/zinc/27/50/86/343275086.db2.gz WRNHNEALHPOXOP-SSDOTTSWSA-N 0 3 168.244 1.023 40 0 ADABHN CC(C)N(CCO)Cc1ccncc1 49826663 343277252 /nfs/dbraw/zinc/27/72/52/343277252.db2.gz FFILQIWHNLXUIH-UHFFFAOYSA-N 0 3 194.278 1.284 40 0 ADABHN CC(C)N(CCO)Cc1ccccn1 50103695 343278052 /nfs/dbraw/zinc/27/80/52/343278052.db2.gz LFCBZIKFWDHKQY-UHFFFAOYSA-N 0 3 194.278 1.284 40 0 ADABHN Cc1ccc(CN2CCC[C@H](O)C2)o1 50103504 343278146 /nfs/dbraw/zinc/27/81/46/343278146.db2.gz SUXYXMKDJLWLBH-JTQLQIEISA-N 0 3 195.262 1.545 40 0 ADABHN Cc1ccc(CN2CCC[C@@H](O)C2)o1 50103505 343278322 /nfs/dbraw/zinc/27/83/22/343278322.db2.gz SUXYXMKDJLWLBH-SNVBAGLBSA-N 0 3 195.262 1.545 40 0 ADABHN CC(C)N(CCO)Cc1ccsc1 50103863 343278348 /nfs/dbraw/zinc/27/83/48/343278348.db2.gz SRELJMCAGWHKBO-UHFFFAOYSA-N 0 3 199.319 1.951 40 0 ADABHN CC(C)N(CCO)Cc1cccnc1 50103696 343278420 /nfs/dbraw/zinc/27/84/20/343278420.db2.gz FEBUXXQUWYVKHV-UHFFFAOYSA-N 0 3 194.278 1.284 40 0 ADABHN CC(C)Nc1ccccc1CN 50423118 343282572 /nfs/dbraw/zinc/28/25/72/343282572.db2.gz RWTYONSRSGDORW-UHFFFAOYSA-N 0 3 164.252 1.966 40 0 ADABHN CCC1CCC2(CC1)CNCCO2 50503430 343283376 /nfs/dbraw/zinc/28/33/76/343283376.db2.gz DVXLFEBATROBMX-UHFFFAOYSA-N 0 3 183.295 1.945 40 0 ADABHN CC1CCC2(CC1)CNCCO2 50503428 343283665 /nfs/dbraw/zinc/28/36/65/343283665.db2.gz OUGNVZFZHUYVRU-UHFFFAOYSA-N 0 3 169.268 1.555 40 0 ADABHN CCn1cc(CNCCCOC)cn1 50539476 343283779 /nfs/dbraw/zinc/28/37/79/343283779.db2.gz INMJIKTTXUTEIK-UHFFFAOYSA-N 0 3 197.282 1.029 40 0 ADABHN Cc1cc(CN[C@H](C)CO)ccc1F 50545023 343284288 /nfs/dbraw/zinc/28/42/88/343284288.db2.gz IHQUAVMHWXXBEQ-SECBINFHSA-N 0 3 197.253 1.605 40 0 ADABHN Cc1cc(CNC[C@H](C)O)ccc1F 50545017 343284387 /nfs/dbraw/zinc/28/43/87/343284387.db2.gz FGVCXZTUKPRXOJ-VIFPVBQESA-N 0 3 197.253 1.605 40 0 ADABHN Cc1cc(CN[C@@H](C)CO)ccc1F 50545022 343284465 /nfs/dbraw/zinc/28/44/65/343284465.db2.gz IHQUAVMHWXXBEQ-VIFPVBQESA-N 0 3 197.253 1.605 40 0 ADABHN Cc1cc(CNCCO)ccc1F 50544911 343284486 /nfs/dbraw/zinc/28/44/86/343284486.db2.gz UPSDGFONHZECBK-UHFFFAOYSA-N 0 3 183.226 1.216 40 0 ADABHN Cc1cc(CNC[C@@H](C)O)ccc1F 50545016 343284508 /nfs/dbraw/zinc/28/45/08/343284508.db2.gz FGVCXZTUKPRXOJ-SECBINFHSA-N 0 3 197.253 1.605 40 0 ADABHN Cc1cc(F)ccc1CNC[C@H](C)O 50569312 343284746 /nfs/dbraw/zinc/28/47/46/343284746.db2.gz ODJFGTXHDVVPEC-VIFPVBQESA-N 0 3 197.253 1.605 40 0 ADABHN Cc1cc(F)ccc1CNC[C@@H](C)O 50569311 343284839 /nfs/dbraw/zinc/28/48/39/343284839.db2.gz ODJFGTXHDVVPEC-SECBINFHSA-N 0 3 197.253 1.605 40 0 ADABHN Cc1cc(F)ccc1CNCCO 50569280 343284916 /nfs/dbraw/zinc/28/49/16/343284916.db2.gz CZBRKIACFQFCDG-UHFFFAOYSA-N 0 3 183.226 1.216 40 0 ADABHN Cc1cc(F)ccc1CN[C@@H](C)CO 50569313 343284934 /nfs/dbraw/zinc/28/49/34/343284934.db2.gz CLIUGNXWJUUZIJ-VIFPVBQESA-N 0 3 197.253 1.605 40 0 ADABHN CCc1ccc([C@@H](N)CO)s1 51721070 343292152 /nfs/dbraw/zinc/29/21/52/343292152.db2.gz IEWATRQQRCSZFF-ZETCQYMHSA-N 0 3 171.265 1.303 40 0 ADABHN CCc1ccc([C@H](N)CO)s1 51721069 343292343 /nfs/dbraw/zinc/29/23/43/343292343.db2.gz IEWATRQQRCSZFF-SSDOTTSWSA-N 0 3 171.265 1.303 40 0 ADABHN Cc1ccc(CNCC(C)(C)O)o1 53037286 343312613 /nfs/dbraw/zinc/31/26/13/343312613.db2.gz QXIPOVIMOXUNPM-UHFFFAOYSA-N 0 3 183.251 1.449 40 0 ADABHN C[C@H]1CCC[C@]2(COCCN2)C1 53103123 343312942 /nfs/dbraw/zinc/31/29/42/343312942.db2.gz IWZXKUHCVUTRAE-VHSXEESVSA-N 0 3 169.268 1.555 40 0 ADABHN C[C@H]1CCC[C@@]2(COCCN2)C1 53103128 343312960 /nfs/dbraw/zinc/31/29/60/343312960.db2.gz IWZXKUHCVUTRAE-UWVGGRQHSA-N 0 3 169.268 1.555 40 0 ADABHN CCC(C)(C)C(=O)N1CCCNCC1 54401391 343322891 /nfs/dbraw/zinc/32/28/91/343322891.db2.gz MFVKLADNTNCKBH-UHFFFAOYSA-N 0 3 198.310 1.245 40 0 ADABHN c1nn(CC2CC2)cc1CNC1CC1 54719923 343328172 /nfs/dbraw/zinc/32/81/72/343328172.db2.gz MLPSLXYUDSOATB-UHFFFAOYSA-N 0 3 191.278 1.545 40 0 ADABHN CC(C)NCc1cnn(CC2CC2)c1 54719714 343328220 /nfs/dbraw/zinc/32/82/20/343328220.db2.gz DCSSUGOIOBWXSU-UHFFFAOYSA-N 0 3 193.294 1.791 40 0 ADABHN CC[C@H](CO)NCc1cncs1 54770378 343328538 /nfs/dbraw/zinc/32/85/38/343328538.db2.gz KWJCYWNKHFWUFL-SSDOTTSWSA-N 0 3 186.280 1.004 40 0 ADABHN CCC(C)(C)NCc1cncnc1 54766836 343328551 /nfs/dbraw/zinc/32/85/51/343328551.db2.gz QQJRTJWDWNXFFJ-UHFFFAOYSA-N 0 3 179.267 1.755 40 0 ADABHN CC[C@H](C)NCc1cncnc1 54766840 343328621 /nfs/dbraw/zinc/32/86/21/343328621.db2.gz ALMZSBWZUOPLOV-QMMMGPOBSA-N 0 3 165.240 1.365 40 0 ADABHN CC[C@@H](CO)NCc1cncs1 54770377 343328756 /nfs/dbraw/zinc/32/87/56/343328756.db2.gz KWJCYWNKHFWUFL-ZETCQYMHSA-N 0 3 186.280 1.004 40 0 ADABHN CCCCNCc1cncnc1 54766902 343328780 /nfs/dbraw/zinc/32/87/80/343328780.db2.gz HIBFJIGOWJSXTG-UHFFFAOYSA-N 0 3 165.240 1.366 40 0 ADABHN CCN1CCc2nnc(Cl)cc2C1 54930903 343331345 /nfs/dbraw/zinc/33/13/45/343331345.db2.gz CGXVTTHMAVIIKW-UHFFFAOYSA-N 0 3 197.669 1.508 40 0 ADABHN C[C@H]1CCC[C@@H](OC2CNC2)C1 54931703 343331481 /nfs/dbraw/zinc/33/14/81/343331481.db2.gz RFHNJHRRSMQJKA-DTWKUNHWSA-N 0 3 169.268 1.554 40 0 ADABHN C[C@H]1CCC[C@H](OC2CNC2)C1 54931701 343331519 /nfs/dbraw/zinc/33/15/19/343331519.db2.gz RFHNJHRRSMQJKA-IUCAKERBSA-N 0 3 169.268 1.554 40 0 ADABHN C[C@H]1Oc2cc(F)cc(F)c2[C@H]1N 54932057 343331862 /nfs/dbraw/zinc/33/18/62/343331862.db2.gz VSSNBNXCAUCHKD-MOFOKWOHSA-N 0 3 185.173 1.746 40 0 ADABHN C[C@H]1Oc2cc(F)cc(F)c2[C@@H]1N 54932059 343331942 /nfs/dbraw/zinc/33/19/42/343331942.db2.gz VSSNBNXCAUCHKD-ALFREKQPSA-N 0 3 185.173 1.746 40 0 ADABHN CCc1ccc([C@H](O)CN)s1 55027131 343333015 /nfs/dbraw/zinc/33/30/15/343333015.db2.gz IIGAIKUTHZRAMP-SSDOTTSWSA-N 0 3 171.265 1.303 40 0 ADABHN C[C@](O)([C@H]1CCCCN1)C(F)(F)F 57219156 343336672 /nfs/dbraw/zinc/33/66/72/343336672.db2.gz QKQAPGVAPMLVNY-RQJHMYQMSA-N 0 3 197.200 1.442 40 0 ADABHN C[C@](O)([C@@H]1CCCCN1)C(F)(F)F 57219153 343336767 /nfs/dbraw/zinc/33/67/67/343336767.db2.gz QKQAPGVAPMLVNY-BQBZGAKWSA-N 0 3 197.200 1.442 40 0 ADABHN Cc1nn(C(C)(C)C)cc1CN 57354255 343337012 /nfs/dbraw/zinc/33/70/12/343337012.db2.gz RJISRATUPSATGS-UHFFFAOYSA-N 0 3 167.256 1.405 40 0 ADABHN C[C@@]1(C#N)CCCC[C@@H]1N 59710993 343347052 /nfs/dbraw/zinc/34/70/52/343347052.db2.gz JRQJBKWRHJWATN-YUMQZZPRSA-N 0 3 138.214 1.418 40 0 ADABHN C[C@]1(C#N)CCCC[C@H]1N 59710994 343347159 /nfs/dbraw/zinc/34/71/59/343347159.db2.gz JRQJBKWRHJWATN-HTQZYQBOSA-N 0 3 138.214 1.418 40 0 ADABHN C[C@@]1(C#N)CCCC[C@H]1N 59710995 343347215 /nfs/dbraw/zinc/34/72/15/343347215.db2.gz JRQJBKWRHJWATN-SFYZADRCSA-N 0 3 138.214 1.418 40 0 ADABHN C[C@]1(C#N)CCCC[C@@H]1N 59710992 343347219 /nfs/dbraw/zinc/34/72/19/343347219.db2.gz JRQJBKWRHJWATN-JGVFFNPUSA-N 0 3 138.214 1.418 40 0 ADABHN CC(C)Cc1nnc([C@@H](C)N)[nH]1 61843928 343365353 /nfs/dbraw/zinc/36/53/53/343365353.db2.gz NBVNXPZOPKZWHA-ZCFIWIBFSA-N 0 3 168.244 1.023 40 0 ADABHN C[C@H](N)c1nnc(C(C)(C)C)[nH]1 61843948 343365320 /nfs/dbraw/zinc/36/53/20/343365320.db2.gz GBSOOANSSAAEHT-YFKPBYRVSA-N 0 3 168.244 1.122 40 0 ADABHN C[C@H](N)c1n[nH]c(C(C)(C)C)n1 61843948 343365322 /nfs/dbraw/zinc/36/53/22/343365322.db2.gz GBSOOANSSAAEHT-YFKPBYRVSA-N 0 3 168.244 1.122 40 0 ADABHN C[C@H]([NH3+])c1nnc(-c2ccco2)[n-]1 61843878 343365346 /nfs/dbraw/zinc/36/53/46/343365346.db2.gz CUDAANMBXSCSCA-YFKPBYRVSA-N 0 3 178.195 1.084 40 0 ADABHN C[C@H](N)c1nc(-c2ccco2)n[nH]1 61843878 343365348 /nfs/dbraw/zinc/36/53/48/343365348.db2.gz CUDAANMBXSCSCA-YFKPBYRVSA-N 0 3 178.195 1.084 40 0 ADABHN CC(C)Cc1nnc([C@@H](C)[NH3+])[n-]1 61843928 343365355 /nfs/dbraw/zinc/36/53/55/343365355.db2.gz NBVNXPZOPKZWHA-ZCFIWIBFSA-N 0 3 168.244 1.023 40 0 ADABHN Cc1ccc(CN)c(=O)n1CC(C)C 62198846 343372276 /nfs/dbraw/zinc/37/22/76/343372276.db2.gz MKDLUWODWXXSCU-UHFFFAOYSA-N 0 3 194.278 1.271 40 0 ADABHN CCCNCc1cnc(SC)nc1 62717216 343378383 /nfs/dbraw/zinc/37/83/83/343378383.db2.gz TTXWBFAZRGDDNO-UHFFFAOYSA-N 0 3 197.307 1.698 40 0 ADABHN CCCNCc1cnc(NC)nc1 62717447 343378358 /nfs/dbraw/zinc/37/83/58/343378358.db2.gz QUKIVPZYDBXUFF-UHFFFAOYSA-N 0 3 180.255 1.018 40 0 ADABHN CCCNCc1cnc(NCC)nc1 62717533 343378463 /nfs/dbraw/zinc/37/84/63/343378463.db2.gz RATDPMXMUPCRKE-UHFFFAOYSA-N 0 3 194.282 1.408 40 0 ADABHN CCCCNCc1cnc(NC)nc1 62717435 343378483 /nfs/dbraw/zinc/37/84/83/343378483.db2.gz NDFPNOWYVSEPMP-UHFFFAOYSA-N 0 3 194.282 1.408 40 0 ADABHN CN(C)Cc1ccc(CCCO)cc1 64874377 343407620 /nfs/dbraw/zinc/40/76/20/343407620.db2.gz CSPQXAAPFFTTGX-UHFFFAOYSA-N 0 3 193.290 1.673 40 0 ADABHN CCCNCc1ccnn1CC 69049555 343424349 /nfs/dbraw/zinc/42/43/49/343424349.db2.gz GQFIORSVPTYNKL-UHFFFAOYSA-N 0 3 167.256 1.403 40 0 ADABHN CCCNCc1ccnn1CCC 69049561 343424368 /nfs/dbraw/zinc/42/43/68/343424368.db2.gz IJWGRKKTHTXLIV-UHFFFAOYSA-N 0 3 181.283 1.793 40 0 ADABHN CCn1nccc1[C@H]1CCCCN1 69631262 343428510 /nfs/dbraw/zinc/42/85/10/343428510.db2.gz IYDRUKDIVFSUHN-SECBINFHSA-N 0 3 179.267 1.718 40 0 ADABHN CCn1nccc1[C@@H]1CCCCN1 69631259 343428728 /nfs/dbraw/zinc/42/87/28/343428728.db2.gz IYDRUKDIVFSUHN-VIFPVBQESA-N 0 3 179.267 1.718 40 0 ADABHN CC(C)N[C@H](C)c1cnccn1 70024376 343467368 /nfs/dbraw/zinc/46/73/68/343467368.db2.gz SNCLJOGCWSMVHG-MRVPVSSYSA-N 0 3 165.240 1.536 40 0 ADABHN C[C@H](NC1CC1)c1cnccn1 70024343 343467666 /nfs/dbraw/zinc/46/76/66/343467666.db2.gz YALHAMIDHHOUIO-ZETCQYMHSA-N 0 3 163.224 1.290 40 0 ADABHN CN(C)[C@H](CO)c1cccc(F)c1 70453017 343487549 /nfs/dbraw/zinc/48/75/49/343487549.db2.gz YEDNEHDLVZOLCL-SNVBAGLBSA-N 0 3 183.226 1.421 40 0 ADABHN CN(C)[C@](C)(CO)c1ccccc1 70453376 343487558 /nfs/dbraw/zinc/48/75/58/343487558.db2.gz LPRFMORIBYRUCI-LLVKDONJSA-N 0 3 179.263 1.456 40 0 ADABHN CN(C)[C@@H](CO)c1cccc(F)c1 70453016 343487584 /nfs/dbraw/zinc/48/75/84/343487584.db2.gz YEDNEHDLVZOLCL-JTQLQIEISA-N 0 3 183.226 1.421 40 0 ADABHN CN(C)[C@](C)(CN)c1cccs1 70453213 343487610 /nfs/dbraw/zinc/48/76/10/343487610.db2.gz ZXYPYYLJVIFANE-SECBINFHSA-N 0 3 184.308 1.484 40 0 ADABHN CN(C)[C@@](C)(CN)c1cccs1 70453214 343487723 /nfs/dbraw/zinc/48/77/23/343487723.db2.gz ZXYPYYLJVIFANE-VIFPVBQESA-N 0 3 184.308 1.484 40 0 ADABHN CN(C)[C@@](C)(CO)c1ccccc1 70453377 343488102 /nfs/dbraw/zinc/48/81/02/343488102.db2.gz LPRFMORIBYRUCI-NSHDSACASA-N 0 3 179.263 1.456 40 0 ADABHN CCn1ccc(CNCC(C)C)n1 70632132 343510285 /nfs/dbraw/zinc/51/02/85/343510285.db2.gz HWVUDQXGUNMMJQ-UHFFFAOYSA-N 0 3 181.283 1.649 40 0 ADABHN CCCCn1ccc(CN)n1 70630968 343510302 /nfs/dbraw/zinc/51/03/02/343510302.db2.gz FFZRSGGIRNIPLP-UHFFFAOYSA-N 0 3 153.229 1.142 40 0 ADABHN CCCNCc1ccn(CCC)n1 70631958 343510627 /nfs/dbraw/zinc/51/06/27/343510627.db2.gz KCCGMBJLOHKRCV-UHFFFAOYSA-N 0 3 181.283 1.793 40 0 ADABHN CCCCCn1ccc(CN)n1 70708168 343526463 /nfs/dbraw/zinc/52/64/63/343526463.db2.gz YMQRTXPJZYZBRL-UHFFFAOYSA-N 0 3 167.256 1.532 40 0 ADABHN Cc1nc(C)c(N)c(C)c1N 71256358 343551173 /nfs/dbraw/zinc/55/11/73/343551173.db2.gz CCVBPIQLDLDOLQ-UHFFFAOYSA-N 0 3 151.213 1.171 40 0 ADABHN Cc1nc(N)c(N)c(C)c1C 71255783 343551370 /nfs/dbraw/zinc/55/13/70/343551370.db2.gz BOVZGAUKICYHPI-UHFFFAOYSA-N 0 3 151.213 1.171 40 0 ADABHN CN1CCC[C@@H](c2cc[nH]n2)C1 72187708 343559946 /nfs/dbraw/zinc/55/99/46/343559946.db2.gz UXTUOUILDWJSSB-MRVPVSSYSA-N 0 3 165.240 1.219 40 0 ADABHN Cc1cc(Cl)ccc1[C@@H](N)CO 72197561 343560555 /nfs/dbraw/zinc/56/05/55/343560555.db2.gz YPNQALBICLXJLZ-VIFPVBQESA-N 0 3 185.654 1.641 40 0 ADABHN Cc1cc(-n2cc(N)cn2)ccn1 72193426 343560585 /nfs/dbraw/zinc/56/05/85/343560585.db2.gz LYSSYIOCIVVPCI-UHFFFAOYSA-N 0 3 174.207 1.158 40 0 ADABHN Cc1cc(Cl)ccc1[C@H](N)CO 72197560 343560875 /nfs/dbraw/zinc/56/08/75/343560875.db2.gz YPNQALBICLXJLZ-SECBINFHSA-N 0 3 185.654 1.641 40 0 ADABHN Cc1cccc(C)c1[C@H](N)CO 72197256 343560730 /nfs/dbraw/zinc/56/07/30/343560730.db2.gz JFQAARVENHNBAX-SECBINFHSA-N 0 3 165.236 1.296 40 0 ADABHN CC(C)NCc1ccc(Cl)nn1 72194554 343560941 /nfs/dbraw/zinc/56/09/41/343560941.db2.gz OBSHTBIIWRIEDQ-UHFFFAOYSA-N 0 3 185.658 1.628 40 0 ADABHN C[C@H](c1ccccn1)N1CC[C@H](O)C1 72203877 343561373 /nfs/dbraw/zinc/56/13/73/343561373.db2.gz NWAXJZRBUAJSCV-ZJUUUORDSA-N 0 3 192.262 1.209 40 0 ADABHN CC(C)[C@H](N)C(=O)C(C)(C)C 72208888 343562981 /nfs/dbraw/zinc/56/29/81/343562981.db2.gz KMNIBKKFSBRQEW-ZETCQYMHSA-N 0 3 157.257 1.585 40 0 ADABHN CC(C)[C@@H](N)C(=O)C(C)(C)C 72208889 343563080 /nfs/dbraw/zinc/56/30/80/343563080.db2.gz KMNIBKKFSBRQEW-SSDOTTSWSA-N 0 3 157.257 1.585 40 0 ADABHN C[C@H](CF)NC1CC1 72210135 343563449 /nfs/dbraw/zinc/56/34/49/343563449.db2.gz AHXSKSNBKGAIOF-RXMQYKEDSA-N 0 3 117.167 1.096 40 0 ADABHN CC(C)c1cc(CN)n(C)n1 72209714 343563520 /nfs/dbraw/zinc/56/35/20/343563520.db2.gz BXHVSBCLHQBLGG-UHFFFAOYSA-N 0 3 153.229 1.002 40 0 ADABHN Cc1nc(N)ccc1[C@@H]1CCCN1C 72218545 343563987 /nfs/dbraw/zinc/56/39/87/343563987.db2.gz TWMQLQVGPBQYLS-JTQLQIEISA-N 0 3 191.278 1.739 40 0 ADABHN Cc1cc([C@H]2CCCN2C)cnc1N 72218426 343563992 /nfs/dbraw/zinc/56/39/92/343563992.db2.gz ISDNQEFFDPHSAH-SNVBAGLBSA-N 0 3 191.278 1.739 40 0 ADABHN Cc1cc([C@@H]2CCCN2C)cnc1N 72218425 343564018 /nfs/dbraw/zinc/56/40/18/343564018.db2.gz ISDNQEFFDPHSAH-JTQLQIEISA-N 0 3 191.278 1.739 40 0 ADABHN Cc1cc(N)ncc1[C@H]1CCCN1C 72218486 343564066 /nfs/dbraw/zinc/56/40/66/343564066.db2.gz CCUMIOCGQWSRAK-SNVBAGLBSA-N 0 3 191.278 1.739 40 0 ADABHN Cc1nc(N)ccc1[C@H]1CCCN1C 72218546 343564458 /nfs/dbraw/zinc/56/44/58/343564458.db2.gz TWMQLQVGPBQYLS-SNVBAGLBSA-N 0 3 191.278 1.739 40 0 ADABHN Cc1nc(Cl)ccc1CN 72225902 343566485 /nfs/dbraw/zinc/56/64/85/343566485.db2.gz SACZTBWBMQLFMN-UHFFFAOYSA-N 0 3 156.616 1.502 40 0 ADABHN Cc1[nH]c(=O)c(CN)c2c1CCCC2 72226587 343566735 /nfs/dbraw/zinc/56/67/35/343566735.db2.gz IMQJERUFPGBLTJ-UHFFFAOYSA-N 0 3 192.262 1.021 40 0 ADABHN C[C@H](N)c1cc2c([nH]c1=O)CCCC2 72226564 343566921 /nfs/dbraw/zinc/56/69/21/343566921.db2.gz HBRVQMOVCIUOKU-ZETCQYMHSA-N 0 3 192.262 1.273 40 0 ADABHN Cc1cc([C@@H](C)N)c(=O)[nH]c1C 72226572 343566889 /nfs/dbraw/zinc/56/68/89/343566889.db2.gz PLIPGHPUSYGLRW-ZCFIWIBFSA-N 0 3 166.224 1.011 40 0 ADABHN C[C@H](N)c1c2c(c[nH]c1=O)CCCC2 72226577 343566903 /nfs/dbraw/zinc/56/69/03/343566903.db2.gz SYTPLXBFRHFMTM-ZETCQYMHSA-N 0 3 192.262 1.273 40 0 ADABHN Cc1cc(C)c([C@@H](C)N)c(=O)[nH]1 72226566 343567010 /nfs/dbraw/zinc/56/70/10/343567010.db2.gz CTTKJASBPAJUBP-SSDOTTSWSA-N 0 3 166.224 1.011 40 0 ADABHN Cc1cc(C)c([C@H](C)N)c(=O)[nH]1 72226567 343567128 /nfs/dbraw/zinc/56/71/28/343567128.db2.gz CTTKJASBPAJUBP-ZETCQYMHSA-N 0 3 166.224 1.011 40 0 ADABHN Cc1cc([C@H](C)N)c(=O)[nH]c1C 72226573 343567153 /nfs/dbraw/zinc/56/71/53/343567153.db2.gz PLIPGHPUSYGLRW-LURJTMIESA-N 0 3 166.224 1.011 40 0 ADABHN C[C@H](N)c1ccc(C2CC2)[nH]c1=O 72226583 343567166 /nfs/dbraw/zinc/56/71/66/343567166.db2.gz SPIVHLWBHPRQTD-LURJTMIESA-N 0 3 178.235 1.272 40 0 ADABHN Cc1cc(=O)cc([C@@H]2CCCN2C)[nH]1 72356850 343569431 /nfs/dbraw/zinc/56/94/31/343569431.db2.gz YXPVAVONXZCOKN-NSHDSACASA-N 0 3 192.262 1.450 40 0 ADABHN Cc1noc(C2(C)CCN(C)CC2)n1 72381267 343569736 /nfs/dbraw/zinc/56/97/36/343569736.db2.gz UXKDEXRKTRYXQZ-UHFFFAOYSA-N 0 3 195.266 1.361 40 0 ADABHN Cc1c[nH]nc1[C@@H]1CCCN(C)C1 72381222 343569788 /nfs/dbraw/zinc/56/97/88/343569788.db2.gz ZCBCLZJALQFLTK-SECBINFHSA-N 0 3 179.267 1.527 40 0 ADABHN Cc1nc(C2CCN(C)CC2)no1 72348437 343569808 /nfs/dbraw/zinc/56/98/08/343569808.db2.gz JJOXIDCNUSKVJA-UHFFFAOYSA-N 0 3 181.239 1.187 40 0 ADABHN Cc1cc(=O)cc([C@H]2CCCN2C)[nH]1 72356851 343569822 /nfs/dbraw/zinc/56/98/22/343569822.db2.gz YXPVAVONXZCOKN-LLVKDONJSA-N 0 3 192.262 1.450 40 0 ADABHN CC[C@H](C)NC(=O)C1CCN(C)CC1 74707287 343573287 /nfs/dbraw/zinc/57/32/87/343573287.db2.gz RNAKYCJOVFWRCE-VIFPVBQESA-N 0 3 198.310 1.243 40 0 ADABHN CN1CCC(C(=O)NC(C)(C)C)CC1 74713288 343573306 /nfs/dbraw/zinc/57/33/06/343573306.db2.gz KHRRKNOHSVFVLE-UHFFFAOYSA-N 0 3 198.310 1.243 40 0 ADABHN CCCCNC(=O)C1CCN(C)CC1 74707282 343573399 /nfs/dbraw/zinc/57/33/99/343573399.db2.gz UALYRGKCXLETPW-UHFFFAOYSA-N 0 3 198.310 1.245 40 0 ADABHN Cc1nc(N)c2ccccn12 75537928 343577129 /nfs/dbraw/zinc/57/71/29/343577129.db2.gz DFMDEPQXSIWGTQ-UHFFFAOYSA-N 0 3 147.181 1.225 40 0 ADABHN CCc1ccc(CN)n1C 76573717 343579582 /nfs/dbraw/zinc/57/95/82/343579582.db2.gz BZMDLSSQNNUHRC-UHFFFAOYSA-N 0 3 138.214 1.046 40 0 ADABHN CCCCn1cccc1CN 78405636 343582656 /nfs/dbraw/zinc/58/26/56/343582656.db2.gz GZHMKJBHCDZJDX-UHFFFAOYSA-N 0 3 152.241 1.747 40 0 ADABHN CCn1ccc([C@@H](C)NCCOC)c1 78406120 343582793 /nfs/dbraw/zinc/58/27/93/343582793.db2.gz ULALTTSTHNYYPV-SNVBAGLBSA-N 0 3 196.294 1.805 40 0 ADABHN CN(C)Cc1n[nH]c2ccccc12 79062088 343586515 /nfs/dbraw/zinc/58/65/15/343586515.db2.gz WOCYPIPPKIEYRA-UHFFFAOYSA-N 0 3 175.235 1.625 40 0 ADABHN CN(C)Cc1[nH]nc2ccccc12 79062088 343586518 /nfs/dbraw/zinc/58/65/18/343586518.db2.gz WOCYPIPPKIEYRA-UHFFFAOYSA-N 0 3 175.235 1.625 40 0 ADABHN C[C@H](c1ccc(F)cc1)N(C)CCO 79421183 343588230 /nfs/dbraw/zinc/58/82/30/343588230.db2.gz NHDDQHOACSEIIR-SECBINFHSA-N 0 3 197.253 1.811 40 0 ADABHN C[C@H](c1ccccn1)N1CC[C@@H](O)C1 79439702 343589110 /nfs/dbraw/zinc/58/91/10/343589110.db2.gz NWAXJZRBUAJSCV-NXEZZACHSA-N 0 3 192.262 1.209 40 0 ADABHN CC(C)NCC(=O)c1ccc[nH]1 79438295 343589142 /nfs/dbraw/zinc/58/91/42/343589142.db2.gz WOQRIJFGZBKPRB-UHFFFAOYSA-N 0 3 166.224 1.195 40 0 ADABHN Cc1ccsc1CNC(=O)[C@H](C)N 79436439 343589161 /nfs/dbraw/zinc/58/91/61/343589161.db2.gz QIRFVKZIUOMIKY-ZETCQYMHSA-N 0 3 198.291 1.020 40 0 ADABHN Cc1ccsc1CN(C)CCO 79436112 343589334 /nfs/dbraw/zinc/58/93/34/343589334.db2.gz JOZYWTAJAVVGNG-UHFFFAOYSA-N 0 3 185.292 1.481 40 0 ADABHN CCCNCc1ccn(C(C)C)n1 80094206 343590718 /nfs/dbraw/zinc/59/07/18/343590718.db2.gz SXZDMLAWKPFEAT-UHFFFAOYSA-N 0 3 181.283 1.964 40 0 ADABHN CCCNCc1ccn(CC)n1 80094133 343590766 /nfs/dbraw/zinc/59/07/66/343590766.db2.gz PNBLYBKXWSNFMH-UHFFFAOYSA-N 0 3 167.256 1.403 40 0 ADABHN CN1CCC[C@H](C(=O)NC(C)(C)C)C1 82317075 343598363 /nfs/dbraw/zinc/59/83/63/343598363.db2.gz HZAVFZMLZDQLIE-VIFPVBQESA-N 0 3 198.310 1.243 40 0 ADABHN CN1CCC[C@@H](C(=O)NC(C)(C)C)C1 82317072 343598660 /nfs/dbraw/zinc/59/86/60/343598660.db2.gz HZAVFZMLZDQLIE-SECBINFHSA-N 0 3 198.310 1.243 40 0 ADABHN Cc1nc(CN)cc(C(F)(F)F)n1 82389840 343600108 /nfs/dbraw/zinc/60/01/08/343600108.db2.gz ZPQSNIMYLDBBHK-UHFFFAOYSA-N 0 3 191.156 1.263 40 0 ADABHN Cc1nc2n(c1C)CCC[C@@H]2N 82403378 343601040 /nfs/dbraw/zinc/60/10/40/343601040.db2.gz ORVSWGRFTMPUMX-QMMMGPOBSA-N 0 3 165.240 1.294 40 0 ADABHN Cc1nc2n(c1C)CCC[C@H]2N 82403377 343601271 /nfs/dbraw/zinc/60/12/71/343601271.db2.gz ORVSWGRFTMPUMX-MRVPVSSYSA-N 0 3 165.240 1.294 40 0 ADABHN Cc1ccc2c(n1)CNCC2 82408726 343602541 /nfs/dbraw/zinc/60/25/41/343602541.db2.gz WPPNBKOCFRWOQJ-UHFFFAOYSA-N 0 3 148.209 1.036 40 0 in-vitro ADABHN CCc1ccc(CN)[nH]1 82411518 343603067 /nfs/dbraw/zinc/60/30/67/343603067.db2.gz GUFHZYGWUDAKJR-UHFFFAOYSA-N 0 3 124.187 1.036 40 0 ADABHN Cc1cccc(-n2cnc(CN)c2)c1 82530006 343605727 /nfs/dbraw/zinc/60/57/27/343605727.db2.gz MIPADDQVSFLBJV-UHFFFAOYSA-N 0 3 187.246 1.639 40 0 ADABHN Cc1ccccc1-n1cnc(CN)c1 82530005 343605851 /nfs/dbraw/zinc/60/58/51/343605851.db2.gz XCLZTISHSNTTTC-UHFFFAOYSA-N 0 3 187.246 1.639 40 0 ADABHN Cc1ccc(-n2cnc(CN)c2)cc1 82530007 343605855 /nfs/dbraw/zinc/60/58/55/343605855.db2.gz FBYBBKQKWKPZPE-UHFFFAOYSA-N 0 3 187.246 1.639 40 0 ADABHN CC[C@H](C)n1cccc1CN 82631887 343608310 /nfs/dbraw/zinc/60/83/10/343608310.db2.gz FLVRCYPIQCEQLZ-QMMMGPOBSA-N 0 3 152.241 1.918 40 0 ADABHN CN(C)c1c(F)cccc1CN 82633226 343608378 /nfs/dbraw/zinc/60/83/78/343608378.db2.gz IVTQRHPBDMHXAS-UHFFFAOYSA-N 0 3 168.215 1.350 40 0 ADABHN CC(C)Cn1cccc1CN 82631883 343608653 /nfs/dbraw/zinc/60/86/53/343608653.db2.gz YYOBHZLLPLUGEP-UHFFFAOYSA-N 0 3 152.241 1.603 40 0 ADABHN Cc1ccn(CC(C)C)c(=O)c1CN 82637301 343609110 /nfs/dbraw/zinc/60/91/10/343609110.db2.gz MEJKFBWLVKLDFU-UHFFFAOYSA-N 0 3 194.278 1.271 40 0 ADABHN Cc1cc(C)c(CN)[nH]1 82637672 343609138 /nfs/dbraw/zinc/60/91/38/343609138.db2.gz CWQJNWJOEZNYET-UHFFFAOYSA-N 0 3 124.187 1.090 40 0 ADABHN CC(C)c1ccc([C@H](C)N)c(=O)[nH]1 82670596 343609615 /nfs/dbraw/zinc/60/96/15/343609615.db2.gz MDNDKAXPCCQCNM-ZETCQYMHSA-N 0 3 180.251 1.518 40 0 ADABHN CC(C)c1ccc([C@@H](C)N)c(=O)[nH]1 82670594 343609708 /nfs/dbraw/zinc/60/97/08/343609708.db2.gz MDNDKAXPCCQCNM-SSDOTTSWSA-N 0 3 180.251 1.518 40 0 ADABHN Cc1cc2c(o1)CCNC2 82836971 343613437 /nfs/dbraw/zinc/61/34/37/343613437.db2.gz IECLABGIKAOLMU-UHFFFAOYSA-N 0 3 137.182 1.234 40 0 ADABHN CN1CCc2nc(Cl)ccc2C1 82884725 343615157 /nfs/dbraw/zinc/61/51/57/343615157.db2.gz UZNJUCSMIBYPIB-UHFFFAOYSA-N 0 3 182.654 1.723 40 0 ADABHN C[C@H](N)c1cccc(S(C)(=O)=O)c1 82912009 343615279 /nfs/dbraw/zinc/61/52/79/343615279.db2.gz OZXBHQHDKSSLMS-ZETCQYMHSA-N 0 3 199.275 1.110 40 0 ADABHN CC(C)c1ccc(CN)cn1 83251476 343617259 /nfs/dbraw/zinc/61/72/59/343617259.db2.gz WWOHWKVVPFDXLS-UHFFFAOYSA-N 0 3 150.225 1.664 40 0 in-vitro ADABHN Cc1coc(C)c1[C@H](C)N 83267599 343617787 /nfs/dbraw/zinc/61/77/87/343617787.db2.gz ASLYHTAFSRAVMW-LURJTMIESA-N 0 3 139.198 1.916 40 0 ADABHN Cc1coc(C)c1[C@@H](C)N 83267598 343617871 /nfs/dbraw/zinc/61/78/71/343617871.db2.gz ASLYHTAFSRAVMW-ZCFIWIBFSA-N 0 3 139.198 1.916 40 0 ADABHN C[C@H](N)C(=O)N1CCC[C@H]2CCC[C@@H]21 83700764 343623409 /nfs/dbraw/zinc/62/34/09/343623409.db2.gz VAKXSFHTCYEOAZ-AEJSXWLSSA-N 0 3 196.294 1.125 40 0 ADABHN C[C@H](N)C(=O)N1CCC[C@@H]2CCC[C@H]21 83700791 343623463 /nfs/dbraw/zinc/62/34/63/343623463.db2.gz VAKXSFHTCYEOAZ-LPEHRKFASA-N 0 3 196.294 1.125 40 0 ADABHN C[C@@H](N)C(=O)N1CCC[C@@H]2CCC[C@@H]21 83700772 343623689 /nfs/dbraw/zinc/62/36/89/343623689.db2.gz VAKXSFHTCYEOAZ-UTLUCORTSA-N 0 3 196.294 1.125 40 0 ADABHN C[C@H](N)C(=O)N1CCC[C@@H]2CCC[C@@H]21 83700770 343623698 /nfs/dbraw/zinc/62/36/98/343623698.db2.gz VAKXSFHTCYEOAZ-GUBZILKMSA-N 0 3 196.294 1.125 40 0 ADABHN C[C@H](N)C(=O)N1CCC[C@H]2CCC[C@H]21 83700790 343623703 /nfs/dbraw/zinc/62/37/03/343623703.db2.gz VAKXSFHTCYEOAZ-IVZWLZJFSA-N 0 3 196.294 1.125 40 0 ADABHN Cc1ccc([C@H](N)c2nnc[nH]2)cc1 83746166 343623716 /nfs/dbraw/zinc/62/37/16/343623716.db2.gz UICJFVZQKPHESR-VIFPVBQESA-N 0 3 188.234 1.161 40 0 ADABHN C[C@@H](N)C(=O)N1CCC[C@H]2CCC[C@@H]21 83700768 343623747 /nfs/dbraw/zinc/62/37/47/343623747.db2.gz VAKXSFHTCYEOAZ-BBBLOLIVSA-N 0 3 196.294 1.125 40 0 ADABHN Cc1ccc([C@@H](N)c2nnc[nH]2)cc1 83746167 343624140 /nfs/dbraw/zinc/62/41/40/343624140.db2.gz UICJFVZQKPHESR-SECBINFHSA-N 0 3 188.234 1.161 40 0 ADABHN Cc1ccc2nc(N)n(C)c2c1 83824855 343625042 /nfs/dbraw/zinc/62/50/42/343625042.db2.gz HAVNSURHLFNUTB-UHFFFAOYSA-N 0 3 161.208 1.464 40 0 ADABHN CCn1c([C@@H](C)N)nc2cnccc21 84132545 343631065 /nfs/dbraw/zinc/63/10/65/343631065.db2.gz OJEQKFWGVIEQJK-SSDOTTSWSA-N 0 3 190.250 1.471 40 0 ADABHN CCn1c([C@H](C)N)nc2cnccc21 84132548 343631084 /nfs/dbraw/zinc/63/10/84/343631084.db2.gz OJEQKFWGVIEQJK-ZETCQYMHSA-N 0 3 190.250 1.471 40 0 ADABHN CCCC(=O)[C@@H]1CCCCN1 84328863 343634215 /nfs/dbraw/zinc/63/42/15/343634215.db2.gz CQAMSKPEERJYDM-QMMMGPOBSA-N 0 3 155.241 1.498 40 0 ADABHN CCCC(=O)[C@H]1CCCCN1 84328865 343634236 /nfs/dbraw/zinc/63/42/36/343634236.db2.gz CQAMSKPEERJYDM-MRVPVSSYSA-N 0 3 155.241 1.498 40 0 ADABHN C[C@H]1NCCc2occc21 84327403 343634315 /nfs/dbraw/zinc/63/43/15/343634315.db2.gz RLJDCIYRSLABTQ-ZCFIWIBFSA-N 0 3 137.182 1.486 40 0 ADABHN CC(C)Cc1ccc(CN)[nH]1 84426702 343636577 /nfs/dbraw/zinc/63/65/77/343636577.db2.gz JZXJTMMYTTVODU-UHFFFAOYSA-N 0 3 152.241 1.672 40 0 ADABHN CC(C)CCn1cncc1CN 85196088 343641441 /nfs/dbraw/zinc/64/14/41/343641441.db2.gz KZTMJGGDKUZWMT-UHFFFAOYSA-N 0 3 167.256 1.388 40 0 ADABHN Cc1cc(CNC[C@H](C)O)c(C)o1 85396517 343643068 /nfs/dbraw/zinc/64/30/68/343643068.db2.gz ZOIKYBJHXPOHIL-ZETCQYMHSA-N 0 3 183.251 1.367 40 0 ADABHN Cc1cc(CNC[C@@H](C)O)c(C)o1 85396515 343643206 /nfs/dbraw/zinc/64/32/06/343643206.db2.gz ZOIKYBJHXPOHIL-SSDOTTSWSA-N 0 3 183.251 1.367 40 0 ADABHN CCCC[C@H](O)N1CCCCC1 86861213 343656412 /nfs/dbraw/zinc/65/64/12/343656412.db2.gz NBYWPPWDNGSURF-JTQLQIEISA-N 0 3 171.284 1.981 40 0 ADABHN CCCC[C@@H](O)N1CCCCC1 86861214 343656540 /nfs/dbraw/zinc/65/65/40/343656540.db2.gz NBYWPPWDNGSURF-SNVBAGLBSA-N 0 3 171.284 1.981 40 0 ADABHN CCc1ccc([C@H](C)N)nc1 89261786 343673679 /nfs/dbraw/zinc/67/36/79/343673679.db2.gz BKZGNZGJWVXFFK-ZETCQYMHSA-N 0 3 150.225 1.664 40 0 ADABHN CCc1ccc([C@@H](C)N)nc1 89261783 343674030 /nfs/dbraw/zinc/67/40/30/343674030.db2.gz BKZGNZGJWVXFFK-SSDOTTSWSA-N 0 3 150.225 1.664 40 0 ADABHN CC1(C)CN[C@@H]([C@@H]2CCC=CO2)O1 89548447 343674592 /nfs/dbraw/zinc/67/45/92/343674592.db2.gz NYAOFCQJVCBGHZ-DTWKUNHWSA-N 0 3 183.251 1.404 40 0 ADABHN Cc1csc2c1CNCC2 94986257 343678456 /nfs/dbraw/zinc/67/84/56/343678456.db2.gz ZUZMVTSAPQEJGT-UHFFFAOYSA-N 0 3 153.250 1.702 40 0 in-vitro ADABHN CC(C)Cn1ccc([C@@H](C)N)n1 95093878 343681091 /nfs/dbraw/zinc/68/10/91/343681091.db2.gz RRIOWZTXEXDKDM-MRVPVSSYSA-N 0 3 167.256 1.559 40 0 ADABHN NC1(c2ccncc2F)CC1 95094333 343681106 /nfs/dbraw/zinc/68/11/06/343681106.db2.gz KQKZOQGMASRJRR-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN NC1(c2cncc(Cl)c2)CC1 95094246 343681175 /nfs/dbraw/zinc/68/11/75/343681175.db2.gz DPWFBQLNXBQKRE-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN CC(C)Cn1ccc([C@H](C)N)n1 95093879 343681190 /nfs/dbraw/zinc/68/11/90/343681190.db2.gz RRIOWZTXEXDKDM-QMMMGPOBSA-N 0 3 167.256 1.559 40 0 ADABHN NC1(c2cccnc2F)CC1 95094329 343681196 /nfs/dbraw/zinc/68/11/96/343681196.db2.gz QMIJCDXGVBVUIK-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN NC1(c2cccc(F)n2)CC1 95094327 343681209 /nfs/dbraw/zinc/68/12/09/343681209.db2.gz JCJHELHFTKJSOA-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN CCCCn1ccc([C@H](C)N)n1 95093881 343681265 /nfs/dbraw/zinc/68/12/65/343681265.db2.gz AGYPNEVMDXRWIE-QMMMGPOBSA-N 0 3 167.256 1.703 40 0 ADABHN CCCCn1ccc([C@@H](C)N)n1 95093880 343681304 /nfs/dbraw/zinc/68/13/04/343681304.db2.gz AGYPNEVMDXRWIE-MRVPVSSYSA-N 0 3 167.256 1.703 40 0 ADABHN NC1(c2cncc(F)c2)CC1 95094331 343681312 /nfs/dbraw/zinc/68/13/12/343681312.db2.gz CMSNLPIYRBYEGT-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN NC1(c2ccc(F)nc2)CC1 95094332 343681356 /nfs/dbraw/zinc/68/13/56/343681356.db2.gz GSXOGWZLHYWHGG-UHFFFAOYSA-N 0 3 152.172 1.169 40 0 ADABHN CNC/C=C\I 95093924 343681413 /nfs/dbraw/zinc/68/14/13/343681413.db2.gz VJBCGYPWZZGCLP-IHWYPQMZSA-N 0 3 197.019 1.155 40 0 ADABHN NC1(c2ccncc2Cl)CC1 95094341 343681469 /nfs/dbraw/zinc/68/14/69/343681469.db2.gz KXDPAFVNOYSBSK-UHFFFAOYSA-N 0 3 168.627 1.683 40 0 ADABHN CCn1ncc2c1CC[C@H]2NC 95098085 343681873 /nfs/dbraw/zinc/68/18/73/343681873.db2.gz FMXXFZOODAJNQY-MRVPVSSYSA-N 0 3 165.240 1.110 40 0 ADABHN CCn1ncc2c1CC[C@@H]2NC 95098086 343681808 /nfs/dbraw/zinc/68/18/08/343681808.db2.gz FMXXFZOODAJNQY-QMMMGPOBSA-N 0 3 165.240 1.110 40 0 ADABHN C[C@@]1(O)CCN(c2ccncc2)C1 95098147 343681989 /nfs/dbraw/zinc/68/19/89/343681989.db2.gz KUPUPDFUEFHTIB-SNVBAGLBSA-N 0 3 178.235 1.043 40 0 ADABHN CC(C)Cc1nnc([C@@H](N)C(C)C)[nH]1 95534791 343683719 /nfs/dbraw/zinc/68/37/19/343683719.db2.gz AEGDXQMUXWWDGA-VIFPVBQESA-N 0 3 196.298 1.659 40 0 ADABHN CC(C)Cc1nc([C@@H](N)C(C)C)n[nH]1 95534791 343683722 /nfs/dbraw/zinc/68/37/22/343683722.db2.gz AEGDXQMUXWWDGA-VIFPVBQESA-N 0 3 196.298 1.659 40 0 ADABHN CC(C)[C@@H](N)c1nnc(C(C)(C)C)[nH]1 95534777 343683781 /nfs/dbraw/zinc/68/37/81/343683781.db2.gz UQGTVKKVVXSURF-SSDOTTSWSA-N 0 3 196.298 1.758 40 0 ADABHN CC(C)[C@@H](N)c1n[nH]c(C(C)(C)C)n1 95534777 343683784 /nfs/dbraw/zinc/68/37/84/343683784.db2.gz UQGTVKKVVXSURF-SSDOTTSWSA-N 0 3 196.298 1.758 40 0 ADABHN CC(C)[C@H](N)c1nnc(C(C)(C)C)[nH]1 95534776 343683918 /nfs/dbraw/zinc/68/39/18/343683918.db2.gz UQGTVKKVVXSURF-ZETCQYMHSA-N 0 3 196.298 1.758 40 0 ADABHN CC(C)[C@H](N)c1n[nH]c(C(C)(C)C)n1 95534776 343683919 /nfs/dbraw/zinc/68/39/19/343683919.db2.gz UQGTVKKVVXSURF-ZETCQYMHSA-N 0 3 196.298 1.758 40 0 ADABHN CC(C)Cc1nnc([C@H](N)C(C)C)[nH]1 95534790 343683964 /nfs/dbraw/zinc/68/39/64/343683964.db2.gz AEGDXQMUXWWDGA-SECBINFHSA-N 0 3 196.298 1.659 40 0 ADABHN CC(C)Cc1nc([C@H](N)C(C)C)n[nH]1 95534790 343683966 /nfs/dbraw/zinc/68/39/66/343683966.db2.gz AEGDXQMUXWWDGA-SECBINFHSA-N 0 3 196.298 1.659 40 0 ADABHN CC[C@H](C)[C@H]1COCCN1 95627085 343684506 /nfs/dbraw/zinc/68/45/06/343684506.db2.gz OWGVQPIIJMNYNR-JGVFFNPUSA-N 0 3 143.230 1.021 40 0 ADABHN Cc1cc(F)cc2c1OCC[C@@H]2N 95638886 343684869 /nfs/dbraw/zinc/68/48/69/343684869.db2.gz LQYPVZGJJRSKMC-VIFPVBQESA-N 0 3 181.210 1.916 40 0 ADABHN Cc1nc(C(F)(F)F)ccc1CN 95630931 343684873 /nfs/dbraw/zinc/68/48/73/343684873.db2.gz SOXKSCXXALCLQN-UHFFFAOYSA-N 0 3 190.168 1.868 40 0 ADABHN C[C@H]1C(=O)CCNC12CCCC2 95635382 343684885 /nfs/dbraw/zinc/68/48/85/343684885.db2.gz IPYOMQHKMYFRNE-QMMMGPOBSA-N 0 3 167.252 1.498 40 0 in-vitro ADABHN Cc1cc(F)cc2c1OCC[C@H]2N 95639022 343684916 /nfs/dbraw/zinc/68/49/16/343684916.db2.gz LQYPVZGJJRSKMC-SECBINFHSA-N 0 3 181.210 1.916 40 0 ADABHN Cc1cnc(CN)c(Cl)c1 95763783 343687370 /nfs/dbraw/zinc/68/73/70/343687370.db2.gz NPQGEDHOKRLNQJ-UHFFFAOYSA-N 0 3 156.616 1.502 40 0 ADABHN Cc1cc(CN)c(Cl)cn1 95761402 343687736 /nfs/dbraw/zinc/68/77/36/343687736.db2.gz CPAZCMWVEQCPQD-UHFFFAOYSA-N 0 3 156.616 1.502 40 0 ADABHN Cc1[nH]c(N)nc1-c1ccc(O)cc1 95863304 343688592 /nfs/dbraw/zinc/68/85/92/343688592.db2.gz LMZFIBHYPNBLHR-UHFFFAOYSA-N 0 3 189.218 1.673 40 0 ADABHN CCCCNCc1ccnn1CC 96033627 343693861 /nfs/dbraw/zinc/69/38/61/343693861.db2.gz IUTSJAILOATCAI-UHFFFAOYSA-N 0 3 181.283 1.793 40 0 ADABHN CCn1nccc1CNCCCOC 96033630 343694050 /nfs/dbraw/zinc/69/40/50/343694050.db2.gz VATXVRWLJPHDIG-UHFFFAOYSA-N 0 3 197.282 1.029 40 0 ADABHN CC1CC(Cn2cc(CN)cn2)C1 96509184 343697183 /nfs/dbraw/zinc/69/71/83/343697183.db2.gz COJMEAYXPHFGTE-UHFFFAOYSA-N 0 3 179.267 1.388 40 0 ADABHN CC(C)n1cc(C2(N)CC2)cn1 96509221 343697335 /nfs/dbraw/zinc/69/73/35/343697335.db2.gz CSODAMHVUUYQLZ-UHFFFAOYSA-N 0 3 165.240 1.412 40 0 ADABHN CN1[C@H]2CC[C@@H]1c1ccc(=O)[nH]c1C2 96510614 343697880 /nfs/dbraw/zinc/69/78/80/343697880.db2.gz CTZXYKRWBIJIEP-OIBJUYFYSA-N 0 3 190.246 1.066 40 0 ADABHN CC(C)n1ncnc1[C@H]1CCCN1 96524325 343698193 /nfs/dbraw/zinc/69/81/93/343698193.db2.gz DBLDAQMAJULMLN-MRVPVSSYSA-N 0 3 180.255 1.284 40 0 ADABHN CC(C)n1ncnc1[C@@H]1CCCN1 96524324 343698432 /nfs/dbraw/zinc/69/84/32/343698432.db2.gz DBLDAQMAJULMLN-QMMMGPOBSA-N 0 3 180.255 1.284 40 0 ADABHN CC(C)Cn1ncnc1[C@@H]1CCCN1 96524330 343698437 /nfs/dbraw/zinc/69/84/37/343698437.db2.gz GADYALUNWSRBIH-VIFPVBQESA-N 0 3 194.282 1.359 40 0 ADABHN CC(C)Cn1ncnc1[C@H]1CCCN1 96524331 343698535 /nfs/dbraw/zinc/69/85/35/343698535.db2.gz GADYALUNWSRBIH-SECBINFHSA-N 0 3 194.282 1.359 40 0 ADABHN CNCC(=O)NCC1CCCCCC1 96523447 343698584 /nfs/dbraw/zinc/69/85/84/343698584.db2.gz UXJGRWRBZLAXEZ-UHFFFAOYSA-N 0 3 198.310 1.292 40 0 ADABHN CC[C@@H](OC)c1nc(CN)cs1 96526299 343698764 /nfs/dbraw/zinc/69/87/64/343698764.db2.gz NGECIUDRPGIHKW-SSDOTTSWSA-N 0 3 186.280 1.699 40 0 ADABHN CC[C@H](OC)c1nc(CN)cs1 96526297 343698999 /nfs/dbraw/zinc/69/89/99/343698999.db2.gz NGECIUDRPGIHKW-ZETCQYMHSA-N 0 3 186.280 1.699 40 0 ADABHN CCCCNCc1ccn(C)n1 96543739 343699871 /nfs/dbraw/zinc/69/98/71/343699871.db2.gz OTXHRMODDIBYDR-UHFFFAOYSA-N 0 3 167.256 1.310 40 0 ADABHN Cc1cc(-n2ccnc2)ccn1 98175331 343705556 /nfs/dbraw/zinc/70/55/56/343705556.db2.gz VNPRGKLMUHQOPF-UHFFFAOYSA-N 0 3 159.192 1.576 40 0 ADABHN CC1=NCCc2[nH]ccc21 104625249 343734126 /nfs/dbraw/zinc/73/41/26/343734126.db2.gz SZNKHYNMDQZAQF-UHFFFAOYSA-N 0 3 134.182 1.380 40 0 ADABHN C[C@H]1C(=O)N(CCN)c2ccccc21 106965408 343739492 /nfs/dbraw/zinc/73/94/92/343739492.db2.gz JJRWVHFYEAEPBJ-MRVPVSSYSA-N 0 3 190.246 1.095 40 0 ADABHN C1=CNc2cnccc2N1 118164926 343774824 /nfs/dbraw/zinc/77/48/24/343774824.db2.gz WFZUCHJKEPTFCL-UHFFFAOYSA-N 0 3 133.154 1.390 40 0 ADABHN Cc1nc([C@H]([NH3+])C(C)C)cc(=O)[n-]1 107228553 343747836 /nfs/dbraw/zinc/74/78/36/343747836.db2.gz SEPAPLKROVRFBA-SECBINFHSA-N 0 3 181.239 1.146 40 0 ADABHN CN(C)[C@@H](CCO)c1cccs1 107594881 343750169 /nfs/dbraw/zinc/75/01/69/343750169.db2.gz AGSJSDUFVNEGAJ-QMMMGPOBSA-N 0 3 185.292 1.733 40 0 ADABHN C[C@]1(C2CCC2)CNCCO1 108283279 343751280 /nfs/dbraw/zinc/75/12/80/343751280.db2.gz RBVVMHWUMNIELH-SECBINFHSA-N 0 3 155.241 1.165 40 0 ADABHN C[C@@]1(C2CCC2)CNCCO1 108283283 343751298 /nfs/dbraw/zinc/75/12/98/343751298.db2.gz RBVVMHWUMNIELH-VIFPVBQESA-N 0 3 155.241 1.165 40 0 ADABHN CCCCCNCc1ccn(C)n1 112337705 343754577 /nfs/dbraw/zinc/75/45/77/343754577.db2.gz ICGXMYYIUSNCDG-UHFFFAOYSA-N 0 3 181.283 1.700 40 0 ADABHN Cc1nc(N)cc2c1CCCC2 117672557 343773316 /nfs/dbraw/zinc/77/33/16/343773316.db2.gz AOKAOZYQURDTNW-UHFFFAOYSA-N 0 3 162.236 1.851 40 0 ADABHN CC1(Oc2ccccc2)CNC1 118444939 343775346 /nfs/dbraw/zinc/77/53/46/343775346.db2.gz SEASLKDHHRYCGI-UHFFFAOYSA-N 0 3 163.220 1.427 40 0 ADABHN CC(=O)Oc1cccc2c1CCNC2 118442462 343775370 /nfs/dbraw/zinc/77/53/70/343775370.db2.gz OZVQIIXCKTZYTM-UHFFFAOYSA-N 0 3 191.230 1.258 40 0 ADABHN CCCC[C@H]1CNCCC1=O 125872309 343792788 /nfs/dbraw/zinc/79/27/88/343792788.db2.gz RIWKSZTVWUZLPQ-QMMMGPOBSA-N 0 3 155.241 1.355 40 0 ADABHN CCn1cc2c(n1)[C@@H](N)CCC2 129454606 343850534 /nfs/dbraw/zinc/85/05/34/343850534.db2.gz XSEMAZDJQQUQJR-QMMMGPOBSA-N 0 3 165.240 1.239 40 0 ADABHN CCn1cc2c(n1)[C@H](N)CCC2 129454406 343850837 /nfs/dbraw/zinc/85/08/37/343850837.db2.gz XSEMAZDJQQUQJR-MRVPVSSYSA-N 0 3 165.240 1.239 40 0 ADABHN C[C@H](c1ccccc1)N1CC[C@@H]1CO 138195920 343988484 /nfs/dbraw/zinc/98/84/84/343988484.db2.gz SGRAGOJBNDVNBV-ZYHUDNBSSA-N 0 3 191.274 1.814 40 0 ADABHN CNC(=O)[C@H](N)CC1CCCCC1 140662349 344001066 /nfs/dbraw/zinc/00/10/66/344001066.db2.gz XCFBACFYVCYJCG-SECBINFHSA-N 0 3 184.283 1.030 40 0 ADABHN CNC(=O)[C@@H](N)CC1CCCCC1 140662499 344001142 /nfs/dbraw/zinc/00/11/42/344001142.db2.gz XCFBACFYVCYJCG-VIFPVBQESA-N 0 3 184.283 1.030 40 0 ADABHN CC(C)C1(C(C)C)CNCCO1 140981629 344003184 /nfs/dbraw/zinc/00/31/84/344003184.db2.gz GOKLENHHMBXZNP-UHFFFAOYSA-N 0 3 171.284 1.657 40 0 ADABHN CN(N)c1nccc2ccccc12 146624583 344041390 /nfs/dbraw/zinc/04/13/90/344041390.db2.gz WKEIHPKIRLYFKW-UHFFFAOYSA-N 0 3 173.219 1.545 40 0 ADABHN Cc1cc(C)c(C)c(N)n1 149431174 344066165 /nfs/dbraw/zinc/06/61/65/344066165.db2.gz IFPZQKDNPWSXKL-UHFFFAOYSA-N 0 3 136.198 1.589 40 0 ADABHN FC(F)[C@@]1(F)CCCNC1 156375927 344084468 /nfs/dbraw/zinc/08/44/68/344084468.db2.gz HJARTMFNVFQBLV-ZCFIWIBFSA-N 0 3 153.147 1.343 40 0 ADABHN FC(F)[C@]1(F)CCCNC1 156376060 344084759 /nfs/dbraw/zinc/08/47/59/344084759.db2.gz HJARTMFNVFQBLV-LURJTMIESA-N 0 3 153.147 1.343 40 0 ADABHN CCCOc1cnccc1CN 162465438 344209043 /nfs/dbraw/zinc/20/90/43/344209043.db2.gz WPATZDDMONWLGN-UHFFFAOYSA-N 0 3 166.224 1.329 40 0 ADABHN NC1CN(Cc2cc(F)cc(F)c2)C1 164868734 344253649 /nfs/dbraw/zinc/25/36/49/344253649.db2.gz OKCKCIWJXWZOJY-UHFFFAOYSA-N 0 3 198.216 1.108 40 0 ADABHN CC(C)Nc1ccncc1CN 166345096 344280011 /nfs/dbraw/zinc/28/00/11/344280011.db2.gz FCSZUAUABFQFFT-UHFFFAOYSA-N 0 3 165.240 1.361 40 0 ADABHN Cc1ccc(-c2cn(C)c(N)n2)cc1 197708637 344360086 /nfs/dbraw/zinc/36/00/86/344360086.db2.gz IKQIARWLCXNSJL-UHFFFAOYSA-N 0 3 187.246 1.978 40 0 ADABHN Cn1cc(-c2cccc(F)c2)nc1N 199560332 344361346 /nfs/dbraw/zinc/36/13/46/344361346.db2.gz NZXFWTPDWUQIGC-UHFFFAOYSA-N 0 3 191.209 1.808 40 0 ADABHN CC1CCN(Cc2cncn2C)CC1 201079118 344364405 /nfs/dbraw/zinc/36/44/05/344364405.db2.gz BSUWJFZDTCXMNR-UHFFFAOYSA-N 0 3 193.294 1.652 40 0 ADABHN CCCC[C@H]1CC(=O)CCN1 209742354 344376988 /nfs/dbraw/zinc/37/69/88/344376988.db2.gz SWKQCSITMTXTBP-QMMMGPOBSA-N 0 3 155.241 1.498 40 0 ADABHN CCCC[C@@H]1CC(=O)CCN1 209742323 344377029 /nfs/dbraw/zinc/37/70/29/344377029.db2.gz SWKQCSITMTXTBP-MRVPVSSYSA-N 0 3 155.241 1.498 40 0 ADABHN NCc1cccnc1C(F)F 212049115 344379496 /nfs/dbraw/zinc/37/94/96/344379496.db2.gz HGXOUCNAGNLHQR-UHFFFAOYSA-N 0 3 158.151 1.478 40 0 ADABHN COc1nc(CN)ccc1Cl 214942899 344384442 /nfs/dbraw/zinc/38/44/42/344384442.db2.gz ZRTDAOKFWXTGSE-UHFFFAOYSA-N 0 3 172.615 1.202 40 0 ADABHN CC(C)NCc1cnn2c1OCCC2 217690875 344405060 /nfs/dbraw/zinc/40/50/60/344405060.db2.gz ADXBLOFPJOJXRH-UHFFFAOYSA-N 0 3 195.266 1.164 40 0 ADABHN CCc1nc2c(s1)[C@@H](C)NCC2 218331147 344411379 /nfs/dbraw/zinc/41/13/79/344411379.db2.gz OHYHJOMEDUADRT-ZCFIWIBFSA-N 0 3 182.292 1.912 40 0 ADABHN CCc1nc2c(s1)[C@H](C)NCC2 218331220 344411602 /nfs/dbraw/zinc/41/16/02/344411602.db2.gz OHYHJOMEDUADRT-LURJTMIESA-N 0 3 182.292 1.912 40 0 ADABHN CCCC[C@H]1NCCc2nc[nH]c21 218959919 344418666 /nfs/dbraw/zinc/41/86/66/344418666.db2.gz MZAGHPAAVIWMHZ-MRVPVSSYSA-N 0 3 179.267 1.787 40 0 ADABHN CCCC[C@@H]1NCCc2nc[nH]c21 218959967 344418755 /nfs/dbraw/zinc/41/87/55/344418755.db2.gz MZAGHPAAVIWMHZ-QMMMGPOBSA-N 0 3 179.267 1.787 40 0 ADABHN CN1N=C(N)C[C@@H]1c1ccc(F)cc1 222548107 344452833 /nfs/dbraw/zinc/45/28/33/344452833.db2.gz ZYXXQKWEQIARQK-SECBINFHSA-N 0 3 193.225 1.475 40 0 ADABHN CN1N=C(N)C[C@@H]1c1ccccc1 222546589 344453161 /nfs/dbraw/zinc/45/31/61/344453161.db2.gz PAAZBUJYOQCPHR-SECBINFHSA-N 0 3 175.235 1.335 40 0 ADABHN C[C@H]1Cc2[nH]ccc2C=N1 223707309 344461821 /nfs/dbraw/zinc/46/18/21/344461821.db2.gz SGCQECIYMZEVSA-LURJTMIESA-N 0 3 134.182 1.378 40 0 ADABHN CC1=N[C@H](C)Cc2[nH]ccc21 223707442 344461829 /nfs/dbraw/zinc/46/18/29/344461829.db2.gz WQCMSUONDMISFI-ZCFIWIBFSA-N 0 3 148.209 1.768 40 0 ADABHN CCC1=NCCc2[nH]ccc21 223707001 344461838 /nfs/dbraw/zinc/46/18/38/344461838.db2.gz XAWIJSXJUAWDSF-UHFFFAOYSA-N 0 3 148.209 1.770 40 0 ADABHN CC1=N[C@@H](C)Cc2[nH]ccc21 223707388 344461896 /nfs/dbraw/zinc/46/18/96/344461896.db2.gz WQCMSUONDMISFI-LURJTMIESA-N 0 3 148.209 1.768 40 0 ADABHN CC[C@H]1Cc2[nH]ccc2C=N1 223707983 344462032 /nfs/dbraw/zinc/46/20/32/344462032.db2.gz GOMHKILLDVBGQT-QMMMGPOBSA-N 0 3 148.209 1.768 40 0 ADABHN CC[C@@H]1Cc2[nH]ccc2C=N1 223707924 344462121 /nfs/dbraw/zinc/46/21/21/344462121.db2.gz GOMHKILLDVBGQT-MRVPVSSYSA-N 0 3 148.209 1.768 40 0 ADABHN Cc1ccc(CN)n1-c1nccs1 223747582 344463336 /nfs/dbraw/zinc/46/33/36/344463336.db2.gz QUKISCZPQKCUAL-UHFFFAOYSA-N 0 3 193.275 1.701 40 0 ADABHN CN(C)Cc1cccn1C1CC1 225308391 344479863 /nfs/dbraw/zinc/47/98/63/344479863.db2.gz JDAGPFIORIQONT-UHFFFAOYSA-N 0 3 164.252 1.885 40 0 ADABHN CC[C@]1(C)O[C@](C)(CC)C1N 225751220 344485972 /nfs/dbraw/zinc/48/59/72/344485972.db2.gz JICTVPRCCIDZBD-CBLAIPOGSA-N 0 3 157.257 1.681 40 0 ADABHN CC[C@]1(C)O[C@@](C)(CC)C1N 225751248 344485982 /nfs/dbraw/zinc/48/59/82/344485982.db2.gz JICTVPRCCIDZBD-IUCAKERBSA-N 0 3 157.257 1.681 40 0 ADABHN CC[C@@]1(C)O[C@](C)(CC)C1N 225751275 344485994 /nfs/dbraw/zinc/48/59/94/344485994.db2.gz JICTVPRCCIDZBD-RKDXNWHRSA-N 0 3 157.257 1.681 40 0 ADABHN CCc1ccc(CN)n1CC 226019603 344490384 /nfs/dbraw/zinc/49/03/84/344490384.db2.gz MGARPHRSPUXLBS-UHFFFAOYSA-N 0 3 152.241 1.529 40 0 ADABHN CCc1ccc(CNCCOC)[nH]1 226019296 344490187 /nfs/dbraw/zinc/49/01/87/344490187.db2.gz FIDGAJFATJFTCX-UHFFFAOYSA-N 0 3 182.267 1.313 40 0 ADABHN CCc1ccc(CNCCOC)n1C 226019489 344490338 /nfs/dbraw/zinc/49/03/38/344490338.db2.gz VJMISWYVVHYXMX-UHFFFAOYSA-N 0 3 196.294 1.324 40 0 ADABHN CCn1c(C)ccc1CNCCOC 226019124 344490362 /nfs/dbraw/zinc/49/03/62/344490362.db2.gz OYRIBRGSANIVNK-UHFFFAOYSA-N 0 3 196.294 1.552 40 0 ADABHN CC(C)Cc1ccc(CN)n1C 226020033 344490533 /nfs/dbraw/zinc/49/05/33/344490533.db2.gz NOGNEQNMXGAFQP-UHFFFAOYSA-N 0 3 166.268 1.682 40 0 ADABHN Cc1ccc(CNC[C@H]2CCCO2)[nH]1 226018761 344490543 /nfs/dbraw/zinc/49/05/43/344490543.db2.gz OICBOUVHKPQYDF-LLVKDONJSA-N 0 3 194.278 1.592 40 0 ADABHN Cc1cc(CN(C)C)c(C)n1C 226033086 344490775 /nfs/dbraw/zinc/49/07/75/344490775.db2.gz DMGZHPBWOSTJCT-UHFFFAOYSA-N 0 3 166.268 1.704 40 0 ADABHN C[C@@H]1NCc2cccc(N)c21 230487212 344636551 /nfs/dbraw/zinc/63/65/51/344636551.db2.gz QXACVPHGTNFGQC-LURJTMIESA-N 0 3 148.209 1.433 40 0 ADABHN C[C@H]1NCc2cccc(N)c21 230487182 344636669 /nfs/dbraw/zinc/63/66/69/344636669.db2.gz QXACVPHGTNFGQC-ZCFIWIBFSA-N 0 3 148.209 1.433 40 0 ADABHN CN(C)CCOC(=O)NC(C)(C)C 230827863 344644193 /nfs/dbraw/zinc/64/41/93/344644193.db2.gz OOPSJRICMFIOPQ-UHFFFAOYSA-N 0 3 188.271 1.073 40 0 ADABHN CCCNCc1cn(CC)cn1 233089019 344699220 /nfs/dbraw/zinc/69/92/20/344699220.db2.gz PESUKBDVGHMHJF-UHFFFAOYSA-N 0 3 167.256 1.403 40 0 ADABHN CCCn1cnc(CNCC)c1 233380888 344701726 /nfs/dbraw/zinc/70/17/26/344701726.db2.gz QSZIHOKNWMQKKC-UHFFFAOYSA-N 0 3 167.256 1.403 40 0 ADABHN CCCn1cnc(CNC)c1 233380847 344701777 /nfs/dbraw/zinc/70/17/77/344701777.db2.gz ZGEHYZFWUIVPEM-UHFFFAOYSA-N 0 3 153.229 1.013 40 0 ADABHN CCNCc1cn(CC)cn1 233512798 344702528 /nfs/dbraw/zinc/70/25/28/344702528.db2.gz YEDWQMULDIZVRU-UHFFFAOYSA-N 0 3 153.229 1.013 40 0 ADABHN CCn1cnc(CNC(C)C)c1 234189913 344714801 /nfs/dbraw/zinc/71/48/01/344714801.db2.gz JCGQXFFRYQOITD-UHFFFAOYSA-N 0 3 167.256 1.401 40 0 ADABHN CC(C)c1csc(N)c1CN 242548506 344824973 /nfs/dbraw/zinc/82/49/73/344824973.db2.gz LOWPIZLIQITVRO-UHFFFAOYSA-N 0 3 170.281 1.912 40 0 ADABHN CC[C@]1(C)O[C@](C)(CC)[C@H]1N 242538923 344825230 /nfs/dbraw/zinc/82/52/30/344825230.db2.gz JICTVPRCCIDZBD-PSVAKVPMSA-N 0 3 157.257 1.681 40 0 ADABHN CCCNCc1ccnn1C(F)F 256049517 344937089 /nfs/dbraw/zinc/93/70/89/344937089.db2.gz AHEWXUNIMZBYKS-UHFFFAOYSA-N 0 3 189.209 1.778 40 0 ADABHN CCCNCc1ccnn1CCF 256050880 344937665 /nfs/dbraw/zinc/93/76/65/344937665.db2.gz GWAZWBRTWKRBHH-UHFFFAOYSA-N 0 3 185.246 1.352 40 0 ADABHN CN1CCC[C@@]2(CCC2=O)C1 256050440 344937745 /nfs/dbraw/zinc/93/77/45/344937745.db2.gz FAKJZOUIYFMZSF-SECBINFHSA-N 0 3 153.225 1.061 40 0 ADABHN CN1CCC[C@]2(CCC2=O)C1 256050441 344937794 /nfs/dbraw/zinc/93/77/94/344937794.db2.gz FAKJZOUIYFMZSF-VIFPVBQESA-N 0 3 153.225 1.061 40 0 ADABHN CCCCNCc1cnn(CC)c1F 256050708 344937802 /nfs/dbraw/zinc/93/78/02/344937802.db2.gz GERBHNJTJZFSBG-UHFFFAOYSA-N 0 3 199.273 1.932 40 0 ADABHN Cc1nn(C)c(F)c1CNCC1CC1 256050938 344937832 /nfs/dbraw/zinc/93/78/32/344937832.db2.gz HCHJLISFDJYKII-UHFFFAOYSA-N 0 3 197.257 1.367 40 0 ADABHN CCn1ncc(CNCC2CC2)c1F 256051294 344938045 /nfs/dbraw/zinc/93/80/45/344938045.db2.gz IOSKYAZCBTYGKJ-UHFFFAOYSA-N 0 3 197.257 1.542 40 0 ADABHN CCCNCc1ccn(C(F)F)n1 256051446 344938177 /nfs/dbraw/zinc/93/81/77/344938177.db2.gz JESCDRUPCZYKCA-UHFFFAOYSA-N 0 3 189.209 1.778 40 0 ADABHN CCCCOc1cc(CN)nn1C 256051656 344938313 /nfs/dbraw/zinc/93/83/13/344938313.db2.gz KAYTZUXENCODPJ-UHFFFAOYSA-N 0 3 183.255 1.058 40 0 ADABHN CCCNCc1c(C)nn(C)c1F 256052312 344938827 /nfs/dbraw/zinc/93/88/27/344938827.db2.gz MUYZTPXWQPTYHP-UHFFFAOYSA-N 0 3 185.246 1.367 40 0 ADABHN CCNCc1cnc2sc(C)cn12 256052677 344939165 /nfs/dbraw/zinc/93/91/65/344939165.db2.gz OGTHKEDUHKHCMF-UHFFFAOYSA-N 0 3 195.291 1.814 40 0 ADABHN CCCCNCc1c(C)nn(C)c1F 256053462 344939598 /nfs/dbraw/zinc/93/95/98/344939598.db2.gz RODGJGOHPOFNDG-UHFFFAOYSA-N 0 3 199.273 1.757 40 0 ADABHN CC[C@]1(C)C[C@@]12COCCN2 256054314 344939899 /nfs/dbraw/zinc/93/98/99/344939899.db2.gz VVSYYOVFEKGZTM-RKDXNWHRSA-N 0 3 155.241 1.165 40 0 ADABHN CCCNCc1ccnn1C(C)C 256054275 344939939 /nfs/dbraw/zinc/93/99/39/344939939.db2.gz VREIKMFVUKCAJU-UHFFFAOYSA-N 0 3 181.283 1.964 40 0 ADABHN CC[C@]1(C)C[C@]12COCCN2 256054311 344939959 /nfs/dbraw/zinc/93/99/59/344939959.db2.gz VVSYYOVFEKGZTM-BDAKNGLRSA-N 0 3 155.241 1.165 40 0 ADABHN CCCNCc1ccn(CCF)n1 256054799 344940025 /nfs/dbraw/zinc/94/00/25/344940025.db2.gz XVWHKBCGKLROHY-UHFFFAOYSA-N 0 3 185.246 1.352 40 0 ADABHN CC[C@@]1(C)C[C@]12COCCN2 256054313 344940041 /nfs/dbraw/zinc/94/00/41/344940041.db2.gz VVSYYOVFEKGZTM-IUCAKERBSA-N 0 3 155.241 1.165 40 0 ADABHN CCOC(=O)C(F)C(=O)C1CCC1 256054419 344940068 /nfs/dbraw/zinc/94/00/68/344940068.db2.gz WEMDAWKHBBPIGU-ZETCQYMHSA-N 0 3 188.198 1.257 40 0 ADABHN CCOC(=O)C(F)C(=O)C1CCC1 256054418 344940121 /nfs/dbraw/zinc/94/01/21/344940121.db2.gz WEMDAWKHBBPIGU-SSDOTTSWSA-N 0 3 188.198 1.257 40 0 ADABHN CC[C@@]1(C)C[C@@]12COCCN2 256054312 344940240 /nfs/dbraw/zinc/94/02/40/344940240.db2.gz VVSYYOVFEKGZTM-DTWKUNHWSA-N 0 3 155.241 1.165 40 0 ADABHN CCCCNCc1ccnn1CCF 256055170 344940407 /nfs/dbraw/zinc/94/04/07/344940407.db2.gz ZNNIVWZVYSIICK-UHFFFAOYSA-N 0 3 199.273 1.742 40 0 ADABHN CCCCNCc1ccn(CC)n1 256055061 344940414 /nfs/dbraw/zinc/94/04/14/344940414.db2.gz YYRUXMQUXOZNMZ-UHFFFAOYSA-N 0 3 181.283 1.793 40 0 ADABHN CCCNCc1cnn(CC)c1F 256055229 344940463 /nfs/dbraw/zinc/94/04/63/344940463.db2.gz ZUZIFKGBJCAPNS-UHFFFAOYSA-N 0 3 185.246 1.542 40 0 ADABHN Cc1cc(-n2cc(N)cn2)cc(C)n1 306655889 345522053 /nfs/dbraw/zinc/52/20/53/345522053.db2.gz IUJZCDVYFGAEOW-UHFFFAOYSA-N 0 3 188.234 1.466 40 0 ADABHN CC1C=C=CC=N1 328579030 346325647 /nfs/dbraw/zinc/32/56/47/346325647.db2.gz JALMXPBMHCPAPP-UHFFFAOYSA-N 0 3 92.121 1.334 40 0 ADABHN C[C@@]1(F)CCCN(CCCO)C1 336267477 346451072 /nfs/dbraw/zinc/45/10/72/346451072.db2.gz RYLVXHJZODBTBZ-SECBINFHSA-N 0 3 175.247 1.193 40 0 ADABHN C[C@]1(F)CCCN(CCCO)C1 336267478 346451160 /nfs/dbraw/zinc/45/11/60/346451160.db2.gz RYLVXHJZODBTBZ-VIFPVBQESA-N 0 3 175.247 1.193 40 0 ADABHN c1ccn(-c2ccncc2)c1 336284 351276262 /nfs/dbraw/zinc/27/62/62/351276262.db2.gz JJKFPCYYCXXLKP-UHFFFAOYSA-N 0 3 144.177 1.872 40 0 ADABHN CN(C)CCC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 402586 351279074 /nfs/dbraw/zinc/27/90/74/351279074.db2.gz OVVUOSUVIXQZRB-OUAUKWLOSA-N 0 3 193.290 1.719 40 0 ADABHN C[C@@H]1NCCO[C@H]1c1ccccc1 896870 351282375 /nfs/dbraw/zinc/28/23/75/351282375.db2.gz OOBHFESNSZDWIU-GXSJLCMTSA-N 0 3 177.247 1.736 40 0 world ADABHN C[C@@H]1NCCO[C@@H]1c1ccccc1 896868 351282430 /nfs/dbraw/zinc/28/24/30/351282430.db2.gz OOBHFESNSZDWIU-ONGXEEELSA-N 0 3 177.247 1.736 40 0 world ADABHN O=c1ccocc1CN1CCCCC1 1565528 351287790 /nfs/dbraw/zinc/28/77/90/351287790.db2.gz AJZNIBHUEPSADD-UHFFFAOYSA-N 0 3 193.246 1.626 40 0 ADABHN [O-]c1ccccc1C1=CC=[NH+]CCN1 1607903 351290268 /nfs/dbraw/zinc/29/02/68/351290268.db2.gz CSTQMXRVUMMPLH-UHFFFAOYSA-N 0 3 188.230 1.298 40 0 ADABHN c1ccc2nc3c(cc2c1)CNC3 1722634 351297630 /nfs/dbraw/zinc/29/76/30/351297630.db2.gz XEHCCKCEOPMQRS-UHFFFAOYSA-N 0 3 170.215 1.838 40 0 ADABHN CC(C)(N)c1ccco1 2000275 351301285 /nfs/dbraw/zinc/30/12/85/351301285.db2.gz RLCFJBUTSZWLAG-UHFFFAOYSA-N 0 3 125.171 1.473 40 0 ADABHN c1ccc([N-][NH+]=C2NCCS2)cc1 3148842 351316911 /nfs/dbraw/zinc/31/69/11/351316911.db2.gz KTOMRFWBRXKQDH-UHFFFAOYSA-N 0 3 193.275 1.706 40 0 ADABHN O=NC=C1C=CNC=C1 4501411 351329173 /nfs/dbraw/zinc/32/91/73/351329173.db2.gz XFNAGAQPPRZSFP-UHFFFAOYSA-N 0 3 122.127 1.267 40 0 ADABHN CN(C)CCC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 4831728 351334738 /nfs/dbraw/zinc/33/47/38/351334738.db2.gz OVVUOSUVIXQZRB-VWYCJHECSA-N 0 3 193.290 1.719 40 0 ADABHN C[C@@H]1CC(=O)CC(C)(C)N1 4990606 351336859 /nfs/dbraw/zinc/33/68/59/351336859.db2.gz ZFCLAKPTEFRHMA-ZCFIWIBFSA-N 0 3 141.214 1.106 40 0 ADABHN CC[C@@H](C)[C@H](N)C(=O)NCC(C)C 11959210 351363228 /nfs/dbraw/zinc/36/32/28/351363228.db2.gz VYGKZHCHWPFYHL-BDAKNGLRSA-N 0 3 186.299 1.132 40 0 ADABHN CC[C@@H](C)[C@H](N)C(=O)N(CC)CC 11960351 351363399 /nfs/dbraw/zinc/36/33/99/351363399.db2.gz QLDBICAEGOTPTI-BDAKNGLRSA-N 0 3 186.299 1.228 40 0 ADABHN CC(C)CNC(=O)[C@@H](N)CC(C)C 11960875 351363529 /nfs/dbraw/zinc/36/35/29/351363529.db2.gz JMBZJQGJPBBLGF-VIFPVBQESA-N 0 3 186.299 1.132 40 0 ADABHN CC[C@@H](C)[C@H](N)C(=O)N1CCCCC1 11959233 351363562 /nfs/dbraw/zinc/36/35/62/351363562.db2.gz CGPFEPGLMSJJPP-ZJUUUORDSA-N 0 3 198.310 1.372 40 0 ADABHN C[C@@H]1CCC[C@H](C(=O)N2CCCC2)N1 19505302 351390752 /nfs/dbraw/zinc/39/07/52/351390752.db2.gz UOXDXTNNHXINBK-NXEZZACHSA-N 0 3 196.294 1.139 40 0 ADABHN CC(C)CNC(=O)[C@H](N)CC(C)C 19502662 351390845 /nfs/dbraw/zinc/39/08/45/351390845.db2.gz JMBZJQGJPBBLGF-SECBINFHSA-N 0 3 186.299 1.132 40 0 ADABHN C[C@@H]1CCC[C@@H](C(=O)N2CCCC2)N1 19505300 351390858 /nfs/dbraw/zinc/39/08/58/351390858.db2.gz UOXDXTNNHXINBK-ZJUUUORDSA-N 0 3 196.294 1.139 40 0 ADABHN CC[C@@H](C)NC(=O)[C@H](N)CC(C)C 19442579 351391043 /nfs/dbraw/zinc/39/10/43/351391043.db2.gz XHWKZJXLLJUJJJ-RKDXNWHRSA-N 0 3 186.299 1.275 40 0 ADABHN CC(C)C[C@@H](N)C(=O)N1CCCCC1 19488210 351391477 /nfs/dbraw/zinc/39/14/77/351391477.db2.gz GJOOEAPBOIFBID-SNVBAGLBSA-N 0 3 198.310 1.372 40 0 ADABHN CC[C@@H](C)NC(=O)[C@@H](N)CC(C)C 19442575 351391665 /nfs/dbraw/zinc/39/16/65/351391665.db2.gz XHWKZJXLLJUJJJ-BDAKNGLRSA-N 0 3 186.299 1.275 40 0 ADABHN OCCNc1ccnc2ccccc12 19721653 351392973 /nfs/dbraw/zinc/39/29/73/351392973.db2.gz AAIWTWUMJZEMJQ-UHFFFAOYSA-N 0 3 188.230 1.639 40 0 ADABHN CC[C@@H](C)N1CCOCC1 19872676 351396603 /nfs/dbraw/zinc/39/66/03/351396603.db2.gz FDHGUCPWMSEFHX-MRVPVSSYSA-N 0 3 143.230 1.117 40 0 ADABHN c1cc(CN[C@@H]2CCSC2)ccn1 20139698 351401596 /nfs/dbraw/zinc/40/15/96/351401596.db2.gz NTJUVUCIZWYBDC-SNVBAGLBSA-N 0 3 194.303 1.677 40 0 ADABHN c1cc(CN[C@H]2CCSC2)ccn1 20139700 351401850 /nfs/dbraw/zinc/40/18/50/351401850.db2.gz NTJUVUCIZWYBDC-JTQLQIEISA-N 0 3 194.303 1.677 40 0 ADABHN CCOc1cccc2c1OCCNC2 20441481 351405268 /nfs/dbraw/zinc/40/52/68/351405268.db2.gz NYLULYMPHJAUKB-UHFFFAOYSA-N 0 3 193.246 1.567 40 0 ADABHN c1ccc(CNC2CCOCC2)nc1 20534334 351406056 /nfs/dbraw/zinc/40/60/56/351406056.db2.gz GEBBFAMFSRNNQG-UHFFFAOYSA-N 0 3 192.262 1.350 40 0 in-vitro ADABHN CC[C@@H](C(=O)OC)N1CCCC[C@@H]1C 22123180 351412036 /nfs/dbraw/zinc/41/20/36/351412036.db2.gz GVYZNXQWLOUPDX-UWVGGRQHSA-N 0 3 199.294 1.812 40 0 ADABHN CC[C@@H](C(=O)OC)N1CCCCCC1 22123266 351412212 /nfs/dbraw/zinc/41/22/12/351412212.db2.gz KFSCIONNGVMGFN-JTQLQIEISA-N 0 3 199.294 1.814 40 0 ADABHN CC[C@@H](C(=O)OC)N1CCC[C@@H](C)C1 22123188 351412640 /nfs/dbraw/zinc/41/26/40/351412640.db2.gz IWMBTNCPWCTFMF-ZJUUUORDSA-N 0 3 199.294 1.670 40 0 ADABHN c1nc2ccc3c(c2s1)CNCC3 29338958 351422650 /nfs/dbraw/zinc/42/26/50/351422650.db2.gz SOJYQCQXDKHYPT-UHFFFAOYSA-N 0 3 190.271 1.942 40 0 in-vitro ADABHN c1cn2c3c(sc2n1)CNCC3 31978799 351424761 /nfs/dbraw/zinc/42/47/61/351424761.db2.gz APIBPPAVBJCEFB-UHFFFAOYSA-N 0 3 179.248 1.042 40 0 ADABHN CCOc1ccc(OC)cc1CNC 34655594 351444562 /nfs/dbraw/zinc/44/45/62/351444562.db2.gz UZIJGFXVBJFQIC-UHFFFAOYSA-N 0 3 195.262 1.813 40 0 ADABHN CC[C@@H](C(=O)OC)N1CCC[C@H](C)C1 35655754 351451738 /nfs/dbraw/zinc/45/17/38/351451738.db2.gz IWMBTNCPWCTFMF-UWVGGRQHSA-N 0 3 199.294 1.670 40 0 ADABHN CC(C)C1=NO[C@](C)(CN)C1 35655713 351452499 /nfs/dbraw/zinc/45/24/99/351452499.db2.gz HEOVNTXGEFPAKT-QMMMGPOBSA-N 0 3 156.229 1.136 40 0 ADABHN CC(C)C[C@@H](N)C(=O)NCC1CCC1 37180840 351464492 /nfs/dbraw/zinc/46/44/92/351464492.db2.gz RLDICXXILAKRLF-SNVBAGLBSA-N 0 3 198.310 1.276 40 0 ADABHN CC(C)C[C@H](N)C(=O)NCC1CCC1 37180838 351464620 /nfs/dbraw/zinc/46/46/20/351464620.db2.gz RLDICXXILAKRLF-JTQLQIEISA-N 0 3 198.310 1.276 40 0 ADABHN C[C@@H]1CCCCN1C(=O)CNC1CC1 37395031 351467685 /nfs/dbraw/zinc/46/76/85/351467685.db2.gz NJEWLSVUGMRDGB-SECBINFHSA-N 0 3 196.294 1.139 40 0 ADABHN CCCCCNC(=O)CNC1CC1 37395102 351467803 /nfs/dbraw/zinc/46/78/03/351467803.db2.gz VQBQZXFKOLNQHU-UHFFFAOYSA-N 0 3 184.283 1.045 40 0 ADABHN CCOc1ccc([C@H](CO)NC)cc1 38121324 351479356 /nfs/dbraw/zinc/47/93/56/351479356.db2.gz YZCJXUQCYUPTIL-NSHDSACASA-N 0 3 195.262 1.338 40 0 ADABHN CCOc1ccc([C@@H](CO)NC)cc1 38121323 351479515 /nfs/dbraw/zinc/47/95/15/351479515.db2.gz YZCJXUQCYUPTIL-LLVKDONJSA-N 0 3 195.262 1.338 40 0 ADABHN O[C@H]1CCN(Cc2cccc(F)c2)C1 38538835 351481953 /nfs/dbraw/zinc/48/19/53/351481953.db2.gz XJARABCWDAAXPW-NSHDSACASA-N 0 3 195.237 1.392 40 0 ADABHN O[C@@H]1CCN(Cc2cccc(F)c2)C1 38538837 351482383 /nfs/dbraw/zinc/48/23/83/351482383.db2.gz XJARABCWDAAXPW-LLVKDONJSA-N 0 3 195.237 1.392 40 0 ADABHN O[C@H]1CCCN(Cc2ccncc2)C1 40434815 351507096 /nfs/dbraw/zinc/50/70/96/351507096.db2.gz PHQHUUFCECELJJ-NSHDSACASA-N 0 3 192.262 1.038 40 0 ADABHN O[C@@H]1CCCN(Cc2ccncc2)C1 40434817 351507103 /nfs/dbraw/zinc/50/71/03/351507103.db2.gz PHQHUUFCECELJJ-LLVKDONJSA-N 0 3 192.262 1.038 40 0 ADABHN CC(C)C[C@@H](CO)NCc1ccco1 40773384 351511880 /nfs/dbraw/zinc/51/18/80/351511880.db2.gz WDPGKTZOZRULAV-JTQLQIEISA-N 0 3 197.278 1.776 40 0 ADABHN OC[C@@H](c1cccnc1)N1CCCC1 41205963 351518374 /nfs/dbraw/zinc/51/83/74/351518374.db2.gz QQDPTCYAMOKLKF-NSHDSACASA-N 0 3 192.262 1.211 40 0 ADABHN OC[C@H](c1cccnc1)N1CCCC1 41205962 351518538 /nfs/dbraw/zinc/51/85/38/351518538.db2.gz QQDPTCYAMOKLKF-LLVKDONJSA-N 0 3 192.262 1.211 40 0 ADABHN OC[C@H](c1cccs1)N1CCCC1 41209147 351518995 /nfs/dbraw/zinc/51/89/95/351518995.db2.gz DLFYRUWKKWOOEA-SECBINFHSA-N 0 3 197.303 1.877 40 0 ADABHN OC[C@@H](c1cccs1)N1CCCC1 41209149 351519026 /nfs/dbraw/zinc/51/90/26/351519026.db2.gz DLFYRUWKKWOOEA-VIFPVBQESA-N 0 3 197.303 1.877 40 0 ADABHN OCCN(Cc1ccsc1)C1CC1 42469780 351522004 /nfs/dbraw/zinc/52/20/04/351522004.db2.gz VWTOPBWBEPHJCE-UHFFFAOYSA-N 0 3 197.303 1.705 40 0 ADABHN CCO[C@@H](CN)c1ccccc1OC 43099003 351526137 /nfs/dbraw/zinc/52/61/37/351526137.db2.gz BCASPXOXUJTPNO-NSHDSACASA-N 0 3 195.262 1.732 40 0 ADABHN CCO[C@H](CN)c1cccc(OC)c1 43029182 351526219 /nfs/dbraw/zinc/52/62/19/351526219.db2.gz MZYKODQKQQGHBI-LLVKDONJSA-N 0 3 195.262 1.732 40 0 ADABHN CCO[C@H](CN)c1ccccc1F 43046614 351526436 /nfs/dbraw/zinc/52/64/36/351526436.db2.gz RQWHBPJJVXZUIM-SNVBAGLBSA-N 0 3 183.226 1.862 40 0 ADABHN CCO[C@@H](CN)c1ccccc1F 43046611 351526544 /nfs/dbraw/zinc/52/65/44/351526544.db2.gz RQWHBPJJVXZUIM-JTQLQIEISA-N 0 3 183.226 1.862 40 0 ADABHN CCO[C@H](CN)c1cccc(F)c1 42973338 351526661 /nfs/dbraw/zinc/52/66/61/351526661.db2.gz ZNDHLHKBBHWILC-SNVBAGLBSA-N 0 3 183.226 1.862 40 0 ADABHN CCO[C@@H](CN)c1cccc(F)c1 42973337 351526807 /nfs/dbraw/zinc/52/68/07/351526807.db2.gz ZNDHLHKBBHWILC-JTQLQIEISA-N 0 3 183.226 1.862 40 0 ADABHN CCO[C@H](CN)c1ccccc1OC 43099005 351526855 /nfs/dbraw/zinc/52/68/55/351526855.db2.gz BCASPXOXUJTPNO-LLVKDONJSA-N 0 3 195.262 1.732 40 0 ADABHN C[C@@H]1Oc2c(F)cc(F)cc2[C@@H]1N 43633977 351531872 /nfs/dbraw/zinc/53/18/72/351531872.db2.gz OCLQVTSUNIZYKI-RNHFCUEFSA-N 0 3 185.173 1.746 40 0 ADABHN CC1Oc2ccc(F)cc2C1=O 43633045 351532187 /nfs/dbraw/zinc/53/21/87/351532187.db2.gz SBAMDQFYXDZSED-YFKPBYRVSA-N 0 3 166.151 1.789 40 0 ADABHN C[C@@H]1Oc2ccc(F)cc2[C@H]1N 43633663 351532198 /nfs/dbraw/zinc/53/21/98/351532198.db2.gz TXWDZIJRNIITEM-CDUCUWFYSA-N 0 3 167.183 1.606 40 0 ADABHN C[C@@H]1Oc2c(F)cc(F)cc2[C@H]1N 43633971 351532249 /nfs/dbraw/zinc/53/22/49/351532249.db2.gz OCLQVTSUNIZYKI-NVNXEXLPSA-N 0 3 185.173 1.746 40 0 ADABHN C[C@@H]1Oc2ccc(F)cc2[C@@H]1N 43633665 351532260 /nfs/dbraw/zinc/53/22/60/351532260.db2.gz TXWDZIJRNIITEM-SSDLBLMSSA-N 0 3 167.183 1.606 40 0 ADABHN c1ncc(CNC[C@@H]2CCCO2)s1 45205400 351542077 /nfs/dbraw/zinc/54/20/77/351542077.db2.gz GZANEKCWAOJRGZ-QMMMGPOBSA-N 0 3 198.291 1.412 40 0 ADABHN c1ncc(CNC[C@H]2CCCO2)s1 45205401 351542250 /nfs/dbraw/zinc/54/22/50/351542250.db2.gz GZANEKCWAOJRGZ-MRVPVSSYSA-N 0 3 198.291 1.412 40 0 ADABHN CC(C)CN1C[C@@H]2C[C@H](C1)C2=O 47845168 351546365 /nfs/dbraw/zinc/54/63/65/351546365.db2.gz WZVIUXSENTVZAE-DTORHVGOSA-N 0 3 167.252 1.163 40 0 ADABHN CCCCCNCc1ncc[nH]1 49714470 351548467 /nfs/dbraw/zinc/54/84/67/351548467.db2.gz CENWRGYFWOASGM-UHFFFAOYSA-N 0 3 167.256 1.690 40 0 ADABHN CCC(C)(C)NCc1ncc[nH]1 49714455 351548641 /nfs/dbraw/zinc/54/86/41/351548641.db2.gz VWTMQEYKOIGGST-UHFFFAOYSA-N 0 3 167.256 1.688 40 0 ADABHN CC(C)CCNCc1ncc[nH]1 49714526 351548730 /nfs/dbraw/zinc/54/87/30/351548730.db2.gz WPIAHKCIDPPFNV-UHFFFAOYSA-N 0 3 167.256 1.545 40 0 ADABHN CC(C)[C@@H](C)NCc1ncc[nH]1 49714804 351550294 /nfs/dbraw/zinc/55/02/94/351550294.db2.gz ONVXILZNKNKBTK-MRVPVSSYSA-N 0 3 167.256 1.544 40 0 ADABHN CC(C)[C@H](C)NCc1ncc[nH]1 49714805 351550807 /nfs/dbraw/zinc/55/08/07/351550807.db2.gz ONVXILZNKNKBTK-QMMMGPOBSA-N 0 3 167.256 1.544 40 0 ADABHN OC[C@@H]1CCCN1Cc1ccsc1 50116747 351552044 /nfs/dbraw/zinc/55/20/44/351552044.db2.gz ODDSFHWFRMLZNK-JTQLQIEISA-N 0 3 197.303 1.705 40 0 ADABHN OC[C@H]1CCCN1Cc1ccsc1 50116744 351552159 /nfs/dbraw/zinc/55/21/59/351552159.db2.gz ODDSFHWFRMLZNK-SNVBAGLBSA-N 0 3 197.303 1.705 40 0 ADABHN C[C@@H]1CCC[C@@]2(COCCN2)C1 53103126 351568663 /nfs/dbraw/zinc/56/86/63/351568663.db2.gz IWZXKUHCVUTRAE-ZJUUUORDSA-N 0 3 169.268 1.555 40 0 ADABHN c1ncc(CNCC2CC2)s1 54769806 351574693 /nfs/dbraw/zinc/57/46/93/351574693.db2.gz OWULKMBHMXUHKP-UHFFFAOYSA-N 0 3 168.265 1.643 40 0 ADABHN c1ncc(CNC2CCCC2)cn1 54766842 351574824 /nfs/dbraw/zinc/57/48/24/351574824.db2.gz IUKLARJANPNQFU-UHFFFAOYSA-N 0 3 177.251 1.509 40 0 ADABHN CC(C)CNCc1cncnc1 54766841 351574956 /nfs/dbraw/zinc/57/49/56/351574956.db2.gz REEYPEGIHBETPR-UHFFFAOYSA-N 0 3 165.240 1.222 40 0 ADABHN CC[C@@H](C)NCc1cncnc1 54766839 351575252 /nfs/dbraw/zinc/57/52/52/351575252.db2.gz ALMZSBWZUOPLOV-MRVPVSSYSA-N 0 3 165.240 1.365 40 0 ADABHN CC(C)CCNCc1cncnc1 54766922 351575298 /nfs/dbraw/zinc/57/52/98/351575298.db2.gz WLBMVTYXHWBWJZ-UHFFFAOYSA-N 0 3 179.267 1.612 40 0 ADABHN c1csc(COC2CNC2)c1 54931731 351576193 /nfs/dbraw/zinc/57/61/93/351576193.db2.gz UNVZBNYAYKBUSM-UHFFFAOYSA-N 0 3 169.249 1.237 40 0 ADABHN C[C@@H]1Oc2cc(F)cc(F)c2[C@H]1N 54932058 351576242 /nfs/dbraw/zinc/57/62/42/351576242.db2.gz VSSNBNXCAUCHKD-IGJIYHIXSA-N 0 3 185.173 1.746 40 0 ADABHN C[C@@H]1CCC[C@@H](OC2CNC2)C1 54931702 351576308 /nfs/dbraw/zinc/57/63/08/351576308.db2.gz RFHNJHRRSMQJKA-RKDXNWHRSA-N 0 3 169.268 1.554 40 0 ADABHN C[C@@H]1Oc2cc(F)cc(F)c2[C@@H]1N 54932060 351576421 /nfs/dbraw/zinc/57/64/21/351576421.db2.gz VSSNBNXCAUCHKD-AJAUBTJJSA-N 0 3 185.173 1.746 40 0 ADABHN C[C@@H]1CCC[C@H](OC2CNC2)C1 54931700 351576702 /nfs/dbraw/zinc/57/67/02/351576702.db2.gz RFHNJHRRSMQJKA-BDAKNGLRSA-N 0 3 169.268 1.554 40 0 ADABHN C[C@@](O)([C@H]1CCCCN1)C(F)(F)F 57219155 351578672 /nfs/dbraw/zinc/57/86/72/351578672.db2.gz QKQAPGVAPMLVNY-RNFRBKRXSA-N 0 3 197.200 1.442 40 0 ADABHN C[C@@](O)([C@@H]1CCCCN1)C(F)(F)F 57219151 351578782 /nfs/dbraw/zinc/57/87/82/351578782.db2.gz QKQAPGVAPMLVNY-NKWVEPMBSA-N 0 3 197.200 1.442 40 0 ADABHN c1cc2nc([C@H]3CCCN3)nc-2c[nH]1 62153001 351586127 /nfs/dbraw/zinc/58/61/27/351586127.db2.gz WQILXFBGCXWLKS-MRVPVSSYSA-N 0 3 188.234 1.382 40 0 ADABHN c1cc2nc([C@@H]3CCCN3)nc-2c[nH]1 62153000 351586178 /nfs/dbraw/zinc/58/61/78/351586178.db2.gz WQILXFBGCXWLKS-QMMMGPOBSA-N 0 3 188.234 1.382 40 0 ADABHN CC(C)(CO)[C@H](N)c1cccc(F)c1 62720140 351589528 /nfs/dbraw/zinc/58/95/28/351589528.db2.gz DUMYEARJNZWKOT-SNVBAGLBSA-N 0 3 197.253 1.844 40 0 ADABHN CCSc1ncc(CNC)cn1 62717296 351589887 /nfs/dbraw/zinc/58/98/87/351589887.db2.gz OGXOLSMAKQFREC-UHFFFAOYSA-N 0 3 183.280 1.308 40 0 ADABHN OC[C@H](c1ccncc1)N1CCCC1 70453189 351602795 /nfs/dbraw/zinc/60/27/95/351602795.db2.gz AODHGPMWOHPIRB-LLVKDONJSA-N 0 3 192.262 1.211 40 0 ADABHN OC[C@@H](c1ccncc1)N1CCCC1 70453190 351602932 /nfs/dbraw/zinc/60/29/32/351602932.db2.gz AODHGPMWOHPIRB-NSHDSACASA-N 0 3 192.262 1.211 40 0 ADABHN CC(C)CNCc1ccn(C)n1 70621745 351603882 /nfs/dbraw/zinc/60/38/82/351603882.db2.gz RBJVRIWTVNWSRB-UHFFFAOYSA-N 0 3 167.256 1.166 40 0 ADABHN CCO[C@@H](C)c1nc(CN)cs1 70649337 351604651 /nfs/dbraw/zinc/60/46/51/351604651.db2.gz MDOHPZFUPMVPMQ-LURJTMIESA-N 0 3 186.280 1.699 40 0 ADABHN CCOc1cc(C)c(CNC)cn1 72223140 351617215 /nfs/dbraw/zinc/61/72/15/351617215.db2.gz LAJAEVZSUIRFCR-UHFFFAOYSA-N 0 3 180.251 1.508 40 0 ADABHN CC(C)C[C@H]1NCCc2nc[nH]c21 71478803 351610586 /nfs/dbraw/zinc/61/05/86/351610586.db2.gz UNVGQPZPTYMOAJ-SECBINFHSA-N 0 3 179.267 1.643 40 0 ADABHN CC(C)C[C@@H]1NCCc2nc[nH]c21 71478805 351610804 /nfs/dbraw/zinc/61/08/04/351610804.db2.gz UNVGQPZPTYMOAJ-VIFPVBQESA-N 0 3 179.267 1.643 40 0 ADABHN c1ncc([C@@H]2CCCCN2)o1 72187626 351615022 /nfs/dbraw/zinc/61/50/22/351615022.db2.gz YAYCXZKKZCGHAY-ZETCQYMHSA-N 0 3 152.197 1.489 40 0 ADABHN c1ncc([C@H]2CCCCN2)o1 72187627 351615099 /nfs/dbraw/zinc/61/50/99/351615099.db2.gz YAYCXZKKZCGHAY-SSDOTTSWSA-N 0 3 152.197 1.489 40 0 ADABHN C[C@@H](c1ccccn1)N1CC[C@H](O)C1 72203876 351616115 /nfs/dbraw/zinc/61/61/15/351616115.db2.gz NWAXJZRBUAJSCV-UWVGGRQHSA-N 0 3 192.262 1.209 40 0 ADABHN CCOc1ncc(CNC)cc1C 72222104 351616936 /nfs/dbraw/zinc/61/69/36/351616936.db2.gz JDASECFTIKPDMK-UHFFFAOYSA-N 0 3 180.251 1.508 40 0 ADABHN CCOc1cc(C)c(CN)cn1 72223123 351617001 /nfs/dbraw/zinc/61/70/01/351617001.db2.gz UIYBXHMNNPPYDF-UHFFFAOYSA-N 0 3 166.224 1.247 40 0 ADABHN CCOc1ccc(CNC)c(C)n1 72224184 351617507 /nfs/dbraw/zinc/61/75/07/351617507.db2.gz IDCOELALLVBHBB-UHFFFAOYSA-N 0 3 180.251 1.508 40 0 ADABHN CCOc1ccc(CN)c(C)n1 72224167 351617968 /nfs/dbraw/zinc/61/79/68/351617968.db2.gz DJQFESINLHGSSI-UHFFFAOYSA-N 0 3 166.224 1.247 40 0 ADABHN c1cc([C@H]2CCCN2CC2CC2)n[nH]1 72350812 351619820 /nfs/dbraw/zinc/61/98/20/351619820.db2.gz JFASALDUBROIDZ-LLVKDONJSA-N 0 3 191.278 1.957 40 0 ADABHN c1cc([C@@H]2CCCN2CC2CC2)n[nH]1 72350811 351619917 /nfs/dbraw/zinc/61/99/17/351619917.db2.gz JFASALDUBROIDZ-NSHDSACASA-N 0 3 191.278 1.957 40 0 ADABHN OCCN1CCC[C@H]1c1ccccn1 72381339 351620022 /nfs/dbraw/zinc/62/00/22/351620022.db2.gz ZVJAMNGXAYDCOZ-NSHDSACASA-N 0 3 192.262 1.211 40 0 ADABHN OCCN1CCC[C@@H]1c1ccccn1 72381340 351620069 /nfs/dbraw/zinc/62/00/69/351620069.db2.gz ZVJAMNGXAYDCOZ-LLVKDONJSA-N 0 3 192.262 1.211 40 0 ADABHN CC(C)C[C@H](N)C(=O)C1CC1 74342672 351620903 /nfs/dbraw/zinc/62/09/03/351620903.db2.gz BYLYWKGEVIFLDR-QMMMGPOBSA-N 0 3 155.241 1.339 40 0 ADABHN CC(C)C[C@@H](N)C(=O)C1CC1 74342673 351620978 /nfs/dbraw/zinc/62/09/78/351620978.db2.gz BYLYWKGEVIFLDR-MRVPVSSYSA-N 0 3 155.241 1.339 40 0 ADABHN CC[C@@H](C)NC(=O)C1CCN(C)CC1 74707284 351623198 /nfs/dbraw/zinc/62/31/98/351623198.db2.gz RNAKYCJOVFWRCE-SECBINFHSA-N 0 3 198.310 1.243 40 0 ADABHN Cc1c(C=O)ccn1-c1ccncc1 78582612 351627252 /nfs/dbraw/zinc/62/72/52/351627252.db2.gz JROLWTBZKGLEIO-UHFFFAOYSA-N 0 3 186.214 1.993 40 0 ADABHN C[C@@H](c1ccccn1)N1CC[C@@H](O)C1 79439700 351629465 /nfs/dbraw/zinc/62/94/65/351629465.db2.gz NWAXJZRBUAJSCV-VHSXEESVSA-N 0 3 192.262 1.209 40 0 ADABHN C[C@@H](c1ccc(F)cc1)N(C)CCO 79421180 351630105 /nfs/dbraw/zinc/63/01/05/351630105.db2.gz NHDDQHOACSEIIR-VIFPVBQESA-N 0 3 197.253 1.811 40 0 ADABHN c1ccc([C@H]2COCCCN2)nc1 82870426 351642446 /nfs/dbraw/zinc/64/24/46/351642446.db2.gz VTOIAZOFINHGGJ-SNVBAGLBSA-N 0 3 178.235 1.133 40 0 ADABHN c1ccc([C@@H]2COCCCN2)nc1 82870425 351642652 /nfs/dbraw/zinc/64/26/52/351642652.db2.gz VTOIAZOFINHGGJ-JTQLQIEISA-N 0 3 178.235 1.133 40 0 ADABHN OCC[C@H]1CCN1Cc1ccccc1 83301065 351644277 /nfs/dbraw/zinc/64/42/77/351644277.db2.gz TZFBCGNKWVKKQZ-GFCCVEGCSA-N 0 3 191.274 1.643 40 0 ADABHN C[C@@H]1NCCc2occc21 84327405 351649697 /nfs/dbraw/zinc/64/96/97/351649697.db2.gz RLJDCIYRSLABTQ-LURJTMIESA-N 0 3 137.182 1.486 40 0 ADABHN CC(C)C(=O)[C@H]1CCCCN1 84328862 351649799 /nfs/dbraw/zinc/64/97/99/351649799.db2.gz YQDFHMVXGVIJQP-MRVPVSSYSA-N 0 3 155.241 1.354 40 0 ADABHN CC(C)C(=O)[C@@H]1CCCCN1 84328859 351649867 /nfs/dbraw/zinc/64/98/67/351649867.db2.gz YQDFHMVXGVIJQP-QMMMGPOBSA-N 0 3 155.241 1.354 40 0 ADABHN C[C@@H]1C(=O)N(CCN)c2ccccc21 84768426 351651601 /nfs/dbraw/zinc/65/16/01/351651601.db2.gz JJRWVHFYEAEPBJ-QMMMGPOBSA-N 0 3 190.246 1.095 40 0 ADABHN c1cc2c(cn1)NCCCN2C1CC1 87260641 351658466 /nfs/dbraw/zinc/65/84/66/351658466.db2.gz VNPAHYSPKGTLKX-UHFFFAOYSA-N 0 3 189.262 1.866 40 0 ADABHN CNCc1ccccc1OCCF 87774241 351660493 /nfs/dbraw/zinc/66/04/93/351660493.db2.gz CJXADCVXSIXIIU-UHFFFAOYSA-N 0 3 183.226 1.754 40 0 ADABHN NCc1ccccc1OCCF 87774086 351661208 /nfs/dbraw/zinc/66/12/08/351661208.db2.gz NZRIPQLGGODNNB-UHFFFAOYSA-N 0 3 169.199 1.494 40 0 ADABHN C[C@@H]1C(=O)CCNC12CCCC2 95635381 351670850 /nfs/dbraw/zinc/67/08/50/351670850.db2.gz IPYOMQHKMYFRNE-MRVPVSSYSA-N 0 3 167.252 1.498 40 0 in-vitro ADABHN CC[C@@H](C)[C@@H]1COCCN1 95627083 351671139 /nfs/dbraw/zinc/67/11/39/351671139.db2.gz OWGVQPIIJMNYNR-SFYZADRCSA-N 0 3 143.230 1.021 40 0 ADABHN c1nn(C2CCCC2)c2c1CCNC2 96515724 351681414 /nfs/dbraw/zinc/68/14/14/351681414.db2.gz ZTMPQOYZAJXNMP-UHFFFAOYSA-N 0 3 191.278 1.644 40 0 ADABHN CC(C)N1CCc2[nH]c(=O)ccc2C1 96510611 351681556 /nfs/dbraw/zinc/68/15/56/351681556.db2.gz PQTUCWFOGYMXGQ-UHFFFAOYSA-N 0 3 192.262 1.141 40 0 ADABHN CC(C)CCn1ccc([C@H](C)N)n1 96524119 351681714 /nfs/dbraw/zinc/68/17/14/351681714.db2.gz STHUBBIZTHQBNR-VIFPVBQESA-N 0 3 181.283 1.949 40 0 ADABHN CC(C)CCn1ccc([C@@H](C)N)n1 96524118 351681851 /nfs/dbraw/zinc/68/18/51/351681851.db2.gz STHUBBIZTHQBNR-SECBINFHSA-N 0 3 181.283 1.949 40 0 ADABHN CC(C)c1ncccc1CN 107273511 351718841 /nfs/dbraw/zinc/71/88/41/351718841.db2.gz GUXPDLIBBXZSEL-UHFFFAOYSA-N 0 3 150.225 1.664 40 0 ADABHN CC(C)CCNCc1ccn(C)n1 112337591 351722950 /nfs/dbraw/zinc/72/29/50/351722950.db2.gz HPHOBBQPCDKBSW-UHFFFAOYSA-N 0 3 181.283 1.556 40 0 ADABHN CCC[C@H](N)C(=O)C1CC1 124066659 351729633 /nfs/dbraw/zinc/72/96/33/351729633.db2.gz GEAVCMOOJKQDSD-ZETCQYMHSA-N 0 3 141.214 1.093 40 0 ADABHN CCC[C@@H](N)C(=O)C1CC1 124066900 351730149 /nfs/dbraw/zinc/73/01/49/351730149.db2.gz GEAVCMOOJKQDSD-SSDOTTSWSA-N 0 3 141.214 1.093 40 0 ADABHN CCCCC(=O)[C@H]1CCCCN1 159690448 351755364 /nfs/dbraw/zinc/75/53/64/351755364.db2.gz OAHAUFYGYXFWQR-SECBINFHSA-N 0 3 169.268 1.888 40 0 ADABHN CC(C)Oc1cnccc1CN 162463290 351760371 /nfs/dbraw/zinc/76/03/71/351760371.db2.gz NCWOUUKYCXWMGW-UHFFFAOYSA-N 0 3 166.224 1.328 40 0 ADABHN Cc1nc(N)n(C)c1-c1ccccc1 196450850 351776270 /nfs/dbraw/zinc/77/62/70/351776270.db2.gz DHTSJNFEOYVYIF-UHFFFAOYSA-N 0 3 187.246 1.978 40 0 ADABHN Cc1noc([C@H]2CCN(C(C)C)C2)n1 202458423 351782299 /nfs/dbraw/zinc/78/22/99/351782299.db2.gz JUXWODARXOREGY-VIFPVBQESA-N 0 3 195.266 1.576 40 0 ADABHN Cc1noc([C@@H]2CCN(C(C)C)C2)n1 202458398 351782400 /nfs/dbraw/zinc/78/24/00/351782400.db2.gz JUXWODARXOREGY-SECBINFHSA-N 0 3 195.266 1.576 40 0 ADABHN CCOC(=O)[C@H]1CCCN(C)[C@@H]1C 205237210 351784464 /nfs/dbraw/zinc/78/44/64/351784464.db2.gz UGUPQQZGDKKUFB-BDAKNGLRSA-N 0 3 185.267 1.280 40 0 ADABHN CCOC(=O)[C@@H]1CCCN(C)[C@@H]1C 205237195 351784565 /nfs/dbraw/zinc/78/45/65/351784565.db2.gz UGUPQQZGDKKUFB-RKDXNWHRSA-N 0 3 185.267 1.280 40 0 ADABHN CC(C)C[C@@H]1C[C@@H](O)CN1CCF 217887080 351789767 /nfs/dbraw/zinc/78/97/67/351789767.db2.gz IVVRQKPUXMTZAL-NXEZZACHSA-N 0 3 189.274 1.437 40 0 ADABHN CC(C)C[C@H]1C[C@@H](O)CN1CCF 217887160 351789887 /nfs/dbraw/zinc/78/98/87/351789887.db2.gz IVVRQKPUXMTZAL-VHSXEESVSA-N 0 3 189.274 1.437 40 0 ADABHN CC(C)C[C@H]1C[C@H](O)CN1CCF 217887336 351789918 /nfs/dbraw/zinc/78/99/18/351789918.db2.gz IVVRQKPUXMTZAL-UWVGGRQHSA-N 0 3 189.274 1.437 40 0 ADABHN CC(C)C[C@@H]1C[C@H](O)CN1CCF 217887242 351790017 /nfs/dbraw/zinc/79/00/17/351790017.db2.gz IVVRQKPUXMTZAL-ZJUUUORDSA-N 0 3 189.274 1.437 40 0 ADABHN CCN1CC[C@H]2CCCN[C@@H]21 225597376 351798134 /nfs/dbraw/zinc/79/81/34/351798134.db2.gz GPDBKVYPJCIPFI-RKDXNWHRSA-N 0 3 154.257 1.038 40 0 ADABHN C[C@@H]1Cc2[nH]ccc2C=N1 223707261 351795687 /nfs/dbraw/zinc/79/56/87/351795687.db2.gz SGCQECIYMZEVSA-ZCFIWIBFSA-N 0 3 134.182 1.378 40 0 ADABHN CCN1CC[C@@H]2CCCN[C@@H]21 225597346 351797719 /nfs/dbraw/zinc/79/77/19/351797719.db2.gz GPDBKVYPJCIPFI-DTWKUNHWSA-N 0 3 154.257 1.038 40 0 ADABHN O=C([C@@H]1CCCCN1)[C@@H]1CCCOC1 225392703 351798168 /nfs/dbraw/zinc/79/81/68/351798168.db2.gz JKQTUNSRTSWKEB-ZJUUUORDSA-N 0 3 197.278 1.124 40 0 ADABHN CC(C)[C@@H](N)C(=O)N1C2CCC1CC2 225816215 351800473 /nfs/dbraw/zinc/80/04/73/351800473.db2.gz PNDMHXZRDYXZLK-UDNWOFFPSA-N 0 3 196.294 1.123 40 0 ADABHN C[C@@H]1CN[C@H]2CCCC[C@H]2O1 238854506 351825756 /nfs/dbraw/zinc/82/57/56/351825756.db2.gz OBXYMHAJTBIDRM-HRDYMLBCSA-N 0 3 155.241 1.306 40 0 in-vitro ADABHN C[C@@H]1CN[C@@H]2CCCC[C@H]2O1 238854507 351825891 /nfs/dbraw/zinc/82/58/91/351825891.db2.gz OBXYMHAJTBIDRM-IWSPIJDZSA-N 0 3 155.241 1.306 40 0 in-vitro ADABHN CC(C)CN1CC[C@H](N)[C@H](F)C1 242648532 351828070 /nfs/dbraw/zinc/82/80/70/351828070.db2.gz QYKLONRWLJWZQU-BDAKNGLRSA-N 0 3 174.263 1.014 40 0 ADABHN CC(C)CN1CC[C@@H](N)[C@H](F)C1 242648535 351828284 /nfs/dbraw/zinc/82/82/84/351828284.db2.gz QYKLONRWLJWZQU-RKDXNWHRSA-N 0 3 174.263 1.014 40 0 ADABHN CC(C)CN1CC[C@H](N)[C@@H](F)C1 242648534 351828343 /nfs/dbraw/zinc/82/83/43/351828343.db2.gz QYKLONRWLJWZQU-IUCAKERBSA-N 0 3 174.263 1.014 40 0 ADABHN CC(C)CN1CC[C@@H](N)[C@@H](F)C1 242648533 351828360 /nfs/dbraw/zinc/82/83/60/351828360.db2.gz QYKLONRWLJWZQU-DTWKUNHWSA-N 0 3 174.263 1.014 40 0 ADABHN CCCCN1CC[C@@H](N)[C@H](F)C1 242688440 351828849 /nfs/dbraw/zinc/82/88/49/351828849.db2.gz VQBDTLZWTUNKMP-RKDXNWHRSA-N 0 3 174.263 1.158 40 0 ADABHN CCCCN1CC[C@@H](N)[C@@H](F)C1 242688436 351828891 /nfs/dbraw/zinc/82/88/91/351828891.db2.gz VQBDTLZWTUNKMP-DTWKUNHWSA-N 0 3 174.263 1.158 40 0 ADABHN CCCCN1CC[C@H](N)[C@H](F)C1 242688435 351828929 /nfs/dbraw/zinc/82/89/29/351828929.db2.gz VQBDTLZWTUNKMP-BDAKNGLRSA-N 0 3 174.263 1.158 40 0 ADABHN CCCCN1CC[C@H](N)[C@@H](F)C1 242688438 351829023 /nfs/dbraw/zinc/82/90/23/351829023.db2.gz VQBDTLZWTUNKMP-IUCAKERBSA-N 0 3 174.263 1.158 40 0 ADABHN CC[C@@H](C(=O)OC)N1CCCC[C@H]1C 248073819 351830689 /nfs/dbraw/zinc/83/06/89/351830689.db2.gz GVYZNXQWLOUPDX-ZJUUUORDSA-N 0 3 199.294 1.812 40 0 ADABHN CC[C@H](C(=O)OC)N1CCCC[C@H]1C 248073813 351830802 /nfs/dbraw/zinc/83/08/02/351830802.db2.gz GVYZNXQWLOUPDX-NXEZZACHSA-N 0 3 199.294 1.812 40 0 ADABHN CO[C@@H]1[C@@H](N)[C@]1(C)c1ccccc1 252486770 351839288 /nfs/dbraw/zinc/83/92/88/351839288.db2.gz NBDVXLJRFQCIPP-MXWKQRLJSA-N 0 3 177.247 1.300 40 0 ADABHN CC(C)CNCc1ccn(CCF)n1 256051444 351847979 /nfs/dbraw/zinc/84/79/79/351847979.db2.gz JENDEYVTUKCWIC-UHFFFAOYSA-N 0 3 199.273 1.598 40 0 ADABHN Cc1cc(C)c(C(C)(C)O)c(N)n1 257198225 351849094 /nfs/dbraw/zinc/84/90/94/351849094.db2.gz WQGYRQPQJGRDJT-UHFFFAOYSA-N 0 3 180.251 1.508 40 0 ADABHN CCn1cc(C)nc1CNCC1CC1 408715309 352157611 /nfs/dbraw/zinc/15/76/11/352157611.db2.gz HRQZOWKHVFVUFF-UHFFFAOYSA-N 0 3 193.294 1.711 40 0 ADABHN CC[C@@H](C)OCc1c(CN)cnn1C 408716230 352158317 /nfs/dbraw/zinc/15/83/17/352158317.db2.gz KFTYUBDZIXFVKR-MRVPVSSYSA-N 0 3 197.282 1.194 40 0 ADABHN CC(C)COCc1c(CN)cnn1C 408715938 352158457 /nfs/dbraw/zinc/15/84/57/352158457.db2.gz GYJATWHTMALUTP-UHFFFAOYSA-N 0 3 197.282 1.051 40 0 ADABHN CC[C@H](C)OCc1c(CN)cnn1C 408716231 352158581 /nfs/dbraw/zinc/15/85/81/352158581.db2.gz KFTYUBDZIXFVKR-QMMMGPOBSA-N 0 3 197.282 1.194 40 0 ADABHN CCCCOCc1c(CN)cnn1C 408716892 352159303 /nfs/dbraw/zinc/15/93/03/352159303.db2.gz SIHVBLGAXNSSAC-UHFFFAOYSA-N 0 3 197.282 1.196 40 0 ADABHN Cc1ccc(C2(N)COC2)cc1Cl 575461524 352248030 /nfs/dbraw/zinc/24/80/30/352248030.db2.gz PIPGGWZZPIEBKN-UHFFFAOYSA-N 0 3 197.665 1.833 40 0 ADABHN Cc1cc(Cl)ccc1C1(N)COC1 575559338 352672244 /nfs/dbraw/zinc/67/22/44/352672244.db2.gz YKMDCUHWLACYTA-UHFFFAOYSA-N 0 3 197.665 1.833 40 0 ADABHN Cc1cc(F)ccc1C1(N)COC1 575581530 352782974 /nfs/dbraw/zinc/78/29/74/352782974.db2.gz SEIVBBSYKAACSQ-UHFFFAOYSA-N 0 3 181.210 1.318 40 0 ADABHN CN1C2CCCC1(N)CCC2 19321106 371625513 /nfs/dbraw/zinc/62/55/13/371625513.db2.gz IHGITWFZZORWQY-UHFFFAOYSA-N 0 3 154.257 1.310 40 0 ADABHN CC[C@@H](C)[C@@H](N)C(=O)N1CCCCC1 19430461 371626328 /nfs/dbraw/zinc/62/63/28/371626328.db2.gz CGPFEPGLMSJJPP-NXEZZACHSA-N 0 3 198.310 1.372 40 0 ADABHN CC[C@@H](C)[C@@H](N)C(=O)N(CC)CC 19432400 371627055 /nfs/dbraw/zinc/62/70/55/371627055.db2.gz QLDBICAEGOTPTI-RKDXNWHRSA-N 0 3 186.299 1.228 40 0 ADABHN CC[C@@H](C)[C@@H](N)C(=O)NCC(C)C 19519615 371628511 /nfs/dbraw/zinc/62/85/11/371628511.db2.gz VYGKZHCHWPFYHL-RKDXNWHRSA-N 0 3 186.299 1.132 40 0 ADABHN O[C@@H]1CNCc2ccc(Cl)cc21 36155531 371632731 /nfs/dbraw/zinc/63/27/31/371632731.db2.gz XKRUFBTXQQKCKB-SECBINFHSA-N 0 3 183.638 1.477 40 0 ADABHN O[C@H]1CNCc2ccc(Cl)cc21 36155534 371633156 /nfs/dbraw/zinc/63/31/56/371633156.db2.gz XKRUFBTXQQKCKB-VIFPVBQESA-N 0 3 183.638 1.477 40 0 ADABHN CC(C)CCn1ccc(CN)n1 70708170 371644635 /nfs/dbraw/zinc/64/46/35/371644635.db2.gz NCKCRHWORQCUMF-UHFFFAOYSA-N 0 3 167.256 1.388 40 0 ADABHN Cc1ccc([C@@H](CN)N(C)C)cc1F 82503610 371650452 /nfs/dbraw/zinc/65/04/52/371650452.db2.gz PVBCATRNCNTMCX-LLVKDONJSA-N 0 3 196.269 1.696 40 0 ADABHN OCC[C@H]1CNCc2ccccc21 91361947 371655425 /nfs/dbraw/zinc/65/54/25/371655425.db2.gz QSDWDQNREXOYPH-JTQLQIEISA-N 0 3 177.247 1.256 40 0 ADABHN OCC[C@@H]1CNCc2ccccc21 91361949 371655901 /nfs/dbraw/zinc/65/59/01/371655901.db2.gz QSDWDQNREXOYPH-SNVBAGLBSA-N 0 3 177.247 1.256 40 0 ADABHN CCOc1cncc(OCC)c1N 98175523 371658477 /nfs/dbraw/zinc/65/84/77/371658477.db2.gz DTMBDPWQXBUZQM-UHFFFAOYSA-N 0 3 182.223 1.461 40 0 ADABHN CC(C)[C@H]1C[C@@H](O)CN1CCF 217884560 371713167 /nfs/dbraw/zinc/71/31/67/371713167.db2.gz NFUZWPNJMYEBFN-RKDXNWHRSA-N 0 3 175.247 1.047 40 0 ADABHN CC(C)[C@@H]1C[C@H](O)CN1CCF 217884684 371713231 /nfs/dbraw/zinc/71/32/31/371713231.db2.gz NFUZWPNJMYEBFN-IUCAKERBSA-N 0 3 175.247 1.047 40 0 ADABHN CC(C)[C@@H]1C[C@@H](O)CN1CCF 217884471 371713261 /nfs/dbraw/zinc/71/32/61/371713261.db2.gz NFUZWPNJMYEBFN-BDAKNGLRSA-N 0 3 175.247 1.047 40 0 ADABHN CC(C)[C@H]1C[C@H](O)CN1CCF 217884785 371713285 /nfs/dbraw/zinc/71/32/85/371713285.db2.gz NFUZWPNJMYEBFN-DTWKUNHWSA-N 0 3 175.247 1.047 40 0 ADABHN CN(C)C[C@H]1C(=O)[C@H]2CC[C@@H]1C2 4897281 375288376 /nfs/dbraw/zinc/28/83/76/375288376.db2.gz CVSYKVFFRZARMU-HRDYMLBCSA-N 0 3 167.252 1.163 40 0 ADABHN CN(C)C[C@@H]1C(=O)[C@H]2CC[C@@H]1C2 4897282 375288478 /nfs/dbraw/zinc/28/84/78/375288478.db2.gz CVSYKVFFRZARMU-VGMNWLOBSA-N 0 3 167.252 1.163 40 0 ADABHN Cc1ccc(CN2CC[C@@H](CO)C2)o1 51886797 375302069 /nfs/dbraw/zinc/30/20/69/375302069.db2.gz CQDGVPGFQSJFTM-SNVBAGLBSA-N 0 3 195.262 1.402 40 0 ADABHN Cc1ccc(CN2CC[C@H](CO)C2)o1 51886796 375302608 /nfs/dbraw/zinc/30/26/08/375302608.db2.gz CQDGVPGFQSJFTM-JTQLQIEISA-N 0 3 195.262 1.402 40 0 ADABHN c1ccc(CNCCC2CC2)nc1 83893547 375385072 /nfs/dbraw/zinc/38/50/72/375385072.db2.gz WLKBIZKZVOFBRA-UHFFFAOYSA-N 0 3 176.263 1.971 40 0 ADABHN CC(C)(F)CN1CCC(CO)CC1 228981870 375424144 /nfs/dbraw/zinc/42/41/44/375424144.db2.gz HYFYKFZPHWNCIT-UHFFFAOYSA-N 0 3 189.274 1.439 40 0 ADABHN c1cc([C@H]2CSCCN2)ccn1 306145503 375438924 /nfs/dbraw/zinc/43/89/24/375438924.db2.gz GZTUAMPYXHYEEV-SECBINFHSA-N 0 3 180.276 1.459 40 0 ADABHN c1cc([C@@H]2CSCCN2)ccn1 306145504 375439165 /nfs/dbraw/zinc/43/91/65/375439165.db2.gz GZTUAMPYXHYEEV-VIFPVBQESA-N 0 3 180.276 1.459 40 0 ADABHN CCCC1N(C)CCCN1C 19319391 409315122 /nfs/dbraw/zinc/31/51/22/409315122.db2.gz DSNDUNKGJMYSSV-UHFFFAOYSA-N 0 3 156.273 1.380 40 0 ADABHN C[C@H]1CC[C@@H]1Cn1ccc(CN)n1 242437486 409525865 /nfs/dbraw/zinc/52/58/65/409525865.db2.gz CCRPRNVSLWIIEY-DTWKUNHWSA-N 0 3 179.267 1.388 40 0 ADABHN C[C@@H]1CC[C@@H]1Cn1ccc(CN)n1 242437488 409525938 /nfs/dbraw/zinc/52/59/38/409525938.db2.gz CCRPRNVSLWIIEY-RKDXNWHRSA-N 0 3 179.267 1.388 40 0 ADABHN C[C@H]1CC[C@H]1Cn1ccc(CN)n1 242437487 409526265 /nfs/dbraw/zinc/52/62/65/409526265.db2.gz CCRPRNVSLWIIEY-IUCAKERBSA-N 0 3 179.267 1.388 40 0 ADABHN C[C@@H]1CC[C@H]1Cn1ccc(CN)n1 242437485 409526287 /nfs/dbraw/zinc/52/62/87/409526287.db2.gz CCRPRNVSLWIIEY-BDAKNGLRSA-N 0 3 179.267 1.388 40 0 ADABHN CC[C@@H]1CC[C@@H](C)N(CC(=O)NC)C1 661859919 409670124 /nfs/dbraw/zinc/67/01/24/409670124.db2.gz LGTWYMVHTCMXQC-NXEZZACHSA-N 0 3 198.310 1.243 40 0 ADABHN c1[nH]nc2c1CN(CC1CC1)CCC2 664863801 409834268 /nfs/dbraw/zinc/83/42/68/409834268.db2.gz VKMZECDLMHRZOQ-UHFFFAOYSA-N 0 3 191.278 1.568 40 0 ADABHN CN1CCC(c2ccc(N)nc2)CC1 116054091 573247504 /nfs/dbraw/zinc/24/75/04/573247504.db2.gz HBFJGFXLBSZLIV-UHFFFAOYSA-N 0 3 191.278 1.473 40 0 ADABHN C[C@H](N)c1cc(C2CC2)n(C)n1 107160957 573388503 /nfs/dbraw/zinc/38/85/03/573388503.db2.gz SSIMPUYVBQQBMU-LURJTMIESA-N 0 3 165.240 1.317 40 0 ADABHN CC[C@H](N)c1ccon1 82411371 573656094 /nfs/dbraw/zinc/65/60/94/573656094.db2.gz AZXGSJJVLUISNL-YFKPBYRVSA-N 0 3 126.159 1.084 40 0 ADABHN C=Cc1ccc(N2CCNCC2)nc1 72225518 519319782 /nfs/dbraw/zinc/31/97/82/519319782.db2.gz NQBPMOOYBNBITQ-UHFFFAOYSA-N 0 3 189.262 1.134 40 0 ADABHN CCOCCCNCc1cccnc1 6870187 519897453 /nfs/dbraw/zinc/89/74/53/519897453.db2.gz GSGZROKTEJJVNR-UHFFFAOYSA-N 0 3 194.278 1.598 40 0 ADABHN CCOCCCNCc1ccccn1 6870186 519897764 /nfs/dbraw/zinc/89/77/64/519897764.db2.gz DIPBGKMFTYRAAP-UHFFFAOYSA-N 0 3 194.278 1.598 40 0 ADABHN CC1(C)CC[C@@H]1NCc1cnns1 307546201 629772530 /nfs/dbraw/zinc/77/25/30/629772530.db2.gz LQKNCBGCUMXAJD-QMMMGPOBSA-N 0 3 197.307 1.816 40 0 ADABHN CC1(C)CC[C@H]1NCc1cnns1 307546200 629774658 /nfs/dbraw/zinc/77/46/58/629774658.db2.gz LQKNCBGCUMXAJD-MRVPVSSYSA-N 0 3 197.307 1.816 40 0 ADABHN CN1CC[C@H](Oc2ccccn2)C1 26652444 630040161 /nfs/dbraw/zinc/04/01/61/630040161.db2.gz DYDHHAHLVCSNJZ-VIFPVBQESA-N 0 3 178.235 1.165 40 0 ADABHN CN1C(=O)C[C@](C)(N)c2ccccc21 62720100 524035953 /nfs/dbraw/zinc/03/59/53/524035953.db2.gz CAAVTUJRLPXJBF-NSHDSACASA-N 0 3 190.246 1.227 40 0 ADABHN CN1C(=O)C[C@@](C)(N)c2ccccc21 62720103 524037248 /nfs/dbraw/zinc/03/72/48/524037248.db2.gz CAAVTUJRLPXJBF-LLVKDONJSA-N 0 3 190.246 1.227 40 0 ADABHN Cc1cccc(-c2cn(C)c(N)n2)c1 219288986 524109866 /nfs/dbraw/zinc/10/98/66/524109866.db2.gz FNFWVDPFZBAGEZ-UHFFFAOYSA-N 0 3 187.246 1.978 40 0 ADABHN CN1CCC(Oc2ccccn2)CC1 60313271 630862497 /nfs/dbraw/zinc/86/24/97/630862497.db2.gz FXFCPUBADUTPGR-UHFFFAOYSA-N 0 3 192.262 1.555 40 0 ADABHN CCOC(=O)C1CCN(C2CC2)CC1 95628571 631162034 /nfs/dbraw/zinc/16/20/34/631162034.db2.gz HPSQMFRUHDMDQY-UHFFFAOYSA-N 0 3 197.278 1.424 40 0 ADABHN C[C@@H](N)c1cn(CC2(C)CCC2)nn1 306251681 631169855 /nfs/dbraw/zinc/16/98/55/631169855.db2.gz DYJAYWWGRKRIBQ-MRVPVSSYSA-N 0 3 194.282 1.488 40 0 ADABHN C[C@H](N)c1cn(CC2(C)CCC2)nn1 306251684 631170020 /nfs/dbraw/zinc/17/00/20/631170020.db2.gz DYJAYWWGRKRIBQ-QMMMGPOBSA-N 0 3 194.282 1.488 40 0 ADABHN Cc1ccccc1-c1cn(C)c(N)n1 219288942 525007168 /nfs/dbraw/zinc/00/71/68/525007168.db2.gz CRHOZXYOSULNID-UHFFFAOYSA-N 0 3 187.246 1.978 40 0 ADABHN Cc1cc(O)cc(N2CCNCC2)c1 84453372 525335281 /nfs/dbraw/zinc/33/52/81/525335281.db2.gz RITMOXPOWAOOLP-UHFFFAOYSA-N 0 3 192.262 1.110 40 0 ADABHN Cc1ccc([C@@H](N)CF)cc1 107117568 525766596 /nfs/dbraw/zinc/76/65/96/525766596.db2.gz NEEXTJBVIRVOKK-VIFPVBQESA-N 0 3 153.200 1.964 40 0 ADABHN Cc1ccc([C@H](N)CF)cc1 107117565 525961248 /nfs/dbraw/zinc/96/12/48/525961248.db2.gz NEEXTJBVIRVOKK-SECBINFHSA-N 0 3 153.200 1.964 40 0 ADABHN c1cc2c(cn1)NCCN2C1CC1 87262022 526442739 /nfs/dbraw/zinc/44/27/39/526442739.db2.gz UNOZVAXUZFQLAW-UHFFFAOYSA-N 0 3 175.235 1.476 40 0 ADABHN Cc1nc(N)cc(N2CCCCC2)n1 25493108 526952934 /nfs/dbraw/zinc/95/29/34/526952934.db2.gz SIQDNWRTLHVLDA-UHFFFAOYSA-N 0 3 192.266 1.358 40 0 ADABHN