smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[C@@H]1CN(C)CC[C@@]1(C)O 3901854 534783453 /nfs/dbraw/zinc/78/34/53/534783453.db2.gz OOSYAXKYAOWSCZ-DTWKUNHWSA-N 0 3 171.240 0.278 50 0 in-vitro ACAAHN CCc1cc(N2CCNCC2)ncn1 40764844 536146146 /nfs/dbraw/zinc/14/61/46/536146146.db2.gz IVAHAFXZXGBFQQ-UHFFFAOYSA-N 0 3 192.266 0.449 50 0 ACAAHN CN1CCN(c2cc(N)ccn2)CC1 4099972 536420249 /nfs/dbraw/zinc/42/02/49/536420249.db2.gz WZODRKCBBZZALX-UHFFFAOYSA-N 0 3 192.266 0.416 50 0 in-vitro ACAAHN COc1cccc(N2CCNCC2)n1 19015154 537125776 /nfs/dbraw/zinc/12/57/76/537125776.db2.gz OILYGSQXSLUZSY-UHFFFAOYSA-N 0 3 193.250 0.500 50 0 ACAAHN Cc1cnc2n1CC[C@@H]2N 18727485 537776924 /nfs/dbraw/zinc/77/69/24/537776924.db2.gz FSAAMNZLSKTNSW-LURJTMIESA-N 0 3 137.186 0.595 50 0 ACAAHN Cc1cnc2n1CC[C@H]2N 18727487 537778592 /nfs/dbraw/zinc/77/85/92/537778592.db2.gz FSAAMNZLSKTNSW-ZCFIWIBFSA-N 0 3 137.186 0.595 50 0 ACAAHN CN[C@H]1CC[S@@](=N)(=O)C1 685944163 537812690 /nfs/dbraw/zinc/81/26/90/537812690.db2.gz UEENHLAKPNXRPW-SSDLBLMSSA-N 0 3 148.231 0.025 50 0 ACAAHN CN[C@@H]1CC[S@](=N)(=O)C1 685944160 537812983 /nfs/dbraw/zinc/81/29/83/537812983.db2.gz UEENHLAKPNXRPW-ANLVUFKYSA-N 0 3 148.231 0.025 50 0 ACAAHN C1COC[C@@H](C[C@H]2CCOC2)N1 685945605 537813004 /nfs/dbraw/zinc/81/30/04/537813004.db2.gz YQPVVNOZTVENQF-RKDXNWHRSA-N 0 3 171.240 0.401 50 0 ACAAHN C1COC[C@H](C[C@@H]2CCOC2)N1 685945604 537813214 /nfs/dbraw/zinc/81/32/14/537813214.db2.gz YQPVVNOZTVENQF-IUCAKERBSA-N 0 3 171.240 0.401 50 0 ACAAHN NCc1cc(C(N)=O)c2n1CCCC2 685939225 537813481 /nfs/dbraw/zinc/81/34/81/537813481.db2.gz TVUJCVOGCFAQGN-UHFFFAOYSA-N 0 3 193.250 0.382 50 0 ACAAHN CN[C@H]1CC[S@](=N)(=O)C1 685944161 537813595 /nfs/dbraw/zinc/81/35/95/537813595.db2.gz UEENHLAKPNXRPW-CDUCUWFYSA-N 0 3 148.231 0.025 50 0 ACAAHN C1COC[C@@H](C[C@@H]2CCOC2)N1 685945603 537813860 /nfs/dbraw/zinc/81/38/60/537813860.db2.gz YQPVVNOZTVENQF-DTWKUNHWSA-N 0 3 171.240 0.401 50 0 ACAAHN C1COC[C@H](C[C@H]2CCOC2)N1 685945602 537813980 /nfs/dbraw/zinc/81/39/80/537813980.db2.gz YQPVVNOZTVENQF-BDAKNGLRSA-N 0 3 171.240 0.401 50 0 ACAAHN CN[C@@H]1CC[S@@](=N)(=O)C1 685944162 537814583 /nfs/dbraw/zinc/81/45/83/537814583.db2.gz UEENHLAKPNXRPW-MLUIRONXSA-N 0 3 148.231 0.025 50 0 ACAAHN CC(C)NC(=O)[C@@H](CN)C(F)(F)F 685946011 537815168 /nfs/dbraw/zinc/81/51/68/537815168.db2.gz BMRJUPDRSQLCDA-RXMQYKEDSA-N 0 3 198.188 0.648 50 0 ACAAHN CCNC(=O)[C@@H](CN)C(F)(F)F 685945971 537815751 /nfs/dbraw/zinc/81/57/51/537815751.db2.gz APNYYYSHLXSBRE-SCSAIBSYSA-N 0 3 184.161 0.260 50 0 ACAAHN CCNC(=O)[C@H](CN)C(F)(F)F 685945970 537816088 /nfs/dbraw/zinc/81/60/88/537816088.db2.gz APNYYYSHLXSBRE-BYPYZUCNSA-N 0 3 184.161 0.260 50 0 ACAAHN CC(C)NC(=O)[C@H](CN)C(F)(F)F 685946015 537816363 /nfs/dbraw/zinc/81/63/63/537816363.db2.gz BMRJUPDRSQLCDA-YFKPBYRVSA-N 0 3 198.188 0.648 50 0 ACAAHN CN(C)C(=O)[C@H](CN)C(F)(F)F 685947663 537823739 /nfs/dbraw/zinc/82/37/39/537823739.db2.gz YIFYBOAEIAHMBU-BYPYZUCNSA-N 0 3 184.161 0.212 50 0 ACAAHN CN(C)C(=O)[C@@H](CN)C(F)(F)F 685947665 537822051 /nfs/dbraw/zinc/82/20/51/537822051.db2.gz YIFYBOAEIAHMBU-SCSAIBSYSA-N 0 3 184.161 0.212 50 0 ACAAHN CCc1n[nH]cc1N1CCNC[C@@H]1C 685948346 537823098 /nfs/dbraw/zinc/82/30/98/537823098.db2.gz IZUQFDVEVXAHGO-QMMMGPOBSA-N 0 3 194.282 0.770 50 0 ACAAHN CCc1n[nH]cc1N1CCNC[C@H]1C 685948345 537823364 /nfs/dbraw/zinc/82/33/64/537823364.db2.gz IZUQFDVEVXAHGO-MRVPVSSYSA-N 0 3 194.282 0.770 50 0 ACAAHN CCc1n[nH]cc1N1CCN[C@H](C)C1 685948320 537823486 /nfs/dbraw/zinc/82/34/86/537823486.db2.gz HPBJDBFUWFEOPJ-MRVPVSSYSA-N 0 3 194.282 0.770 50 0 ACAAHN CCc1n[nH]cc1N1CCN[C@@H](C)C1 685948321 537824095 /nfs/dbraw/zinc/82/40/95/537824095.db2.gz HPBJDBFUWFEOPJ-QMMMGPOBSA-N 0 3 194.282 0.770 50 0 ACAAHN Cc1nnc(C(C)(C)N)[nH]1 48630628 537858609 /nfs/dbraw/zinc/85/86/09/537858609.db2.gz LZTMJFUDZMELMK-UHFFFAOYSA-N 0 3 140.190 0.307 50 0 ACAAHN CCOC(=O)c1nc2c([nH]1)CNCC2 78327358 537877081 /nfs/dbraw/zinc/87/70/81/537877081.db2.gz GIYXBZCPRWYODH-UHFFFAOYSA-N 0 3 195.222 0.232 50 0 ACAAHN NC1(c2cc[nH]n2)CC1 82411602 537881374 /nfs/dbraw/zinc/88/13/74/537881374.db2.gz BPVJOUUTRZTKCQ-UHFFFAOYSA-N 0 3 123.159 0.358 50 0 ACAAHN Cn1ccc(C(C)(C)N)n1 82410449 537881457 /nfs/dbraw/zinc/88/14/57/537881457.db2.gz OJYIUVMWTPOVCN-UHFFFAOYSA-N 0 3 139.202 0.614 50 0 ACAAHN Cc1c[nH]nc1CN 82411833 537882516 /nfs/dbraw/zinc/88/25/16/537882516.db2.gz YNTYLNZYNAMBNJ-UHFFFAOYSA-N 0 3 111.148 0.177 50 0 ACAAHN Cc1nc(C)c(CN)[nH]1 82320743 537882751 /nfs/dbraw/zinc/88/27/51/537882751.db2.gz GEZOFSFHYQGWNK-UHFFFAOYSA-N 0 3 125.175 0.485 50 0 ACAAHN Cc1cncc(CN)n1 82411614 537882939 /nfs/dbraw/zinc/88/29/39/537882939.db2.gz ZNOZUQRBTVMBQF-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 ACAAHN Cc1n[nH]cc1C1(N)CC1 82836977 537889009 /nfs/dbraw/zinc/88/90/09/537889009.db2.gz JKRPBVWQDNVIGW-UHFFFAOYSA-N 0 3 137.186 0.666 50 0 ACAAHN C[C@H](N)c1cncn1C 82835900 537891092 /nfs/dbraw/zinc/89/10/92/537891092.db2.gz ARKPMOZBRKFUHB-YFKPBYRVSA-N 0 3 125.175 0.440 50 0 ACAAHN NC1(c2cc[nH]n2)CCC1 82837028 537891387 /nfs/dbraw/zinc/89/13/87/537891387.db2.gz USAAHAQJATZMBL-UHFFFAOYSA-N 0 3 137.186 0.748 50 0 ACAAHN CCc1n[nH]cc1N1CCNCC1 82872973 537896839 /nfs/dbraw/zinc/89/68/39/537896839.db2.gz APHHMKARPFATHV-UHFFFAOYSA-N 0 3 180.255 0.382 50 0 ACAAHN Cn1ncc(CN)c1C(F)F 85654969 537912813 /nfs/dbraw/zinc/91/28/13/537912813.db2.gz HTMYYOJFWBFQMW-UHFFFAOYSA-N 0 3 161.155 0.816 50 0 ACAAHN O[C@@H]1CNC2(CCC2)c2nc[nH]c21 725262425 537929920 /nfs/dbraw/zinc/92/99/20/537929920.db2.gz KWTPJJFQQKJZFZ-ZCFIWIBFSA-N 0 3 179.223 0.426 50 0 ACAAHN O[C@H]1CNC2(CCC2)c2nc[nH]c21 725262424 537930468 /nfs/dbraw/zinc/93/04/68/537930468.db2.gz KWTPJJFQQKJZFZ-LURJTMIESA-N 0 3 179.223 0.426 50 0 ACAAHN Nc1ccncc1-c1cc[nH]n1 725272374 537932681 /nfs/dbraw/zinc/93/26/81/537932681.db2.gz CECTUNFRIKJVQN-UHFFFAOYSA-N 0 3 160.180 0.884 50 0 ACAAHN CO[C@@H]1CCNC[C@@H]1F 107272506 537958653 /nfs/dbraw/zinc/95/86/53/537958653.db2.gz NKLOYRQCMQNZOI-NTSWFWBYSA-N 0 3 133.166 0.333 50 0 ACAAHN CC(C)(C)OC(=O)N1C[C@H](N)CO1 117785226 537972334 /nfs/dbraw/zinc/97/23/34/537972334.db2.gz UEMZDFXRHGXLOO-LURJTMIESA-N 0 3 188.227 0.496 50 0 ACAAHN NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1 216424898 538192155 /nfs/dbraw/zinc/19/21/55/538192155.db2.gz XZKFUKODIJEUCG-NXEZZACHSA-N 0 3 196.294 0.984 50 0 ACAAHN C1COC[C@@H](CC2CCOCC2)N1 259095426 538289733 /nfs/dbraw/zinc/28/97/33/538289733.db2.gz JPMNMLHPVNQMRO-SNVBAGLBSA-N 0 3 185.267 0.792 50 0 ACAAHN C1COC[C@H](CC2CCOCC2)N1 259095423 538292435 /nfs/dbraw/zinc/29/24/35/538292435.db2.gz JPMNMLHPVNQMRO-JTQLQIEISA-N 0 3 185.267 0.792 50 0 ACAAHN Cc1ccc2nc(=N)[nH][n+]([O-])c2c1 334138457 538326649 /nfs/dbraw/zinc/32/66/49/538326649.db2.gz KJJNLVZNQUXHFS-UHFFFAOYSA-N 0 3 177.187 0.198 50 0 ACAAHN Cc1c[nH]c(C2(N)CCOCC2)n1 669371631 538442555 /nfs/dbraw/zinc/44/25/55/538442555.db2.gz LEYADRDUVXPNEO-UHFFFAOYSA-N 0 3 181.239 0.683 50 0 ACAAHN CCCNCc1cn(C)cn1 233087663 541323399 /nfs/dbraw/zinc/32/33/99/541323399.db2.gz JWXOKRZXDFWPJN-UHFFFAOYSA-N 0 3 153.229 0.920 50 0 ACAAHN NC[C@@](F)(CO)c1ccccc1 107272339 573460528 /nfs/dbraw/zinc/46/05/28/573460528.db2.gz RQRGUVHBPQQCNU-SECBINFHSA-N 0 3 169.199 0.802 50 0 ACAAHN C=CC(=O)NC[C@H]1CCCN1CC 36334131 572055746 /nfs/dbraw/zinc/05/57/46/572055746.db2.gz SBEZHOUQIKOFBK-SECBINFHSA-N 0 3 182.267 0.773 50 0 ACAAHN Cn1cc(C(N)c2cnn(C)c2)cn1 83572666 573561261 /nfs/dbraw/zinc/56/12/61/573561261.db2.gz VGPYJBBIQYUGIH-UHFFFAOYSA-N 0 3 191.238 0.202 50 0 ACAAHN CNCc1ccncc1F 83094033 573392743 /nfs/dbraw/zinc/39/27/43/573392743.db2.gz RTLOIBDOXNOTAQ-UHFFFAOYSA-N 0 3 140.161 0.940 50 0 ACAAHN COCC[C@@]1(C)CNCCO1 83471267 573522393 /nfs/dbraw/zinc/52/23/93/573522393.db2.gz OQGJRJRZGRZECU-QMMMGPOBSA-N 0 3 159.229 0.401 50 0 ACAAHN C[C@@H]1CSCN1 78730309 573599407 /nfs/dbraw/zinc/59/94/07/573599407.db2.gz SUGYCWJDMKSOPH-SCSAIBSYSA-N 0 3 103.190 0.669 50 0 ACAAHN CN(C)c1ccc(CN)nc1 96868501 573652171 /nfs/dbraw/zinc/65/21/71/573652171.db2.gz VBCUUEAMWQNBNC-UHFFFAOYSA-N 0 3 151.213 0.606 50 0 ACAAHN NC[C@@]1(F)CCOC1 108279983 573713901 /nfs/dbraw/zinc/71/39/01/573713901.db2.gz GPALTVKWFDQXPW-YFKPBYRVSA-N 0 3 119.139 0.074 50 0 ACAAHN CCN(C)c1ccc(CN)nc1 122365218 573730642 /nfs/dbraw/zinc/73/06/42/573730642.db2.gz XGEOBMNTSUAUCZ-UHFFFAOYSA-N 0 3 165.240 0.996 50 0 ACAAHN CCCS(=O)(=O)[C@@H]1CCC[C@H]1N 81941502 573978639 /nfs/dbraw/zinc/97/86/39/573978639.db2.gz OTIQPHYIQNRPQC-HTQZYQBOSA-N 0 3 191.296 0.691 50 0 ACAAHN CCCS(=O)(=O)[C@H]1CCC[C@@H]1N 81941498 573979840 /nfs/dbraw/zinc/97/98/40/573979840.db2.gz OTIQPHYIQNRPQC-YUMQZZPRSA-N 0 3 191.296 0.691 50 0 ACAAHN CCNCCF 82143329 573989416 /nfs/dbraw/zinc/98/94/16/573989416.db2.gz BLMCUQGCOQHGPB-UHFFFAOYSA-N 0 3 91.129 0.565 50 0 ACAAHN CCn1cncc1CNC 85182909 574002844 /nfs/dbraw/zinc/00/28/44/574002844.db2.gz GMSYNHUUHQKVSH-UHFFFAOYSA-N 0 3 139.202 0.622 50 0 ACAAHN COC(=O)CC1=CCN(C)CC1 205440394 1169321105 /nfs/dbraw/zinc/32/11/05/1169321105.db2.gz ZTAUPVCVAVVJNI-UHFFFAOYSA-N 0 3 169.224 0.811 50 0 ACAAHN COC(=O)CC1(O)CCN(C)CC1 214472193 1169335021 /nfs/dbraw/zinc/33/50/21/1169335021.db2.gz PKDFBEDCTHBGNG-UHFFFAOYSA-N 0 3 187.239 0.006 50 0 in-vitro ACAAHN N[C@@H](c1cncnc1)C1(O)CCC1 238640873 1169421251 /nfs/dbraw/zinc/42/12/51/1169421251.db2.gz MZRQIKZSFPSYQA-QMMMGPOBSA-N 0 3 179.223 0.391 50 0 ACAAHN N[C@H](c1cncnc1)C1(O)CCC1 238633786 1169422902 /nfs/dbraw/zinc/42/29/02/1169422902.db2.gz MZRQIKZSFPSYQA-MRVPVSSYSA-N 0 3 179.223 0.391 50 0 ACAAHN [NH3+]CCCN1CCC(C(=O)[O-])CC1 58006751 566257770 /nfs/dbraw/zinc/25/77/70/566257770.db2.gz HKFORSWICJXHCV-UHFFFAOYSA-N 0 3 186.255 0.132 50 0 ACAAHN COC[C@@](N)(CO)c1ccccc1 84849236 571722244 /nfs/dbraw/zinc/72/22/44/571722244.db2.gz HVKXIVOQRGJRCY-JTQLQIEISA-N 0 3 181.235 0.479 50 0 ACAAHN Cc1cc(N)c(CO)cn1 104554454 571796107 /nfs/dbraw/zinc/79/61/07/571796107.db2.gz IWTJVIPTAWMMDD-UHFFFAOYSA-N 0 3 138.170 0.465 50 0 ACAAHN OCCNCCOc1ccccc1F 2933481 571805565 /nfs/dbraw/zinc/80/55/65/571805565.db2.gz WBGCVSKAJICBGW-UHFFFAOYSA-N 0 3 199.225 0.786 50 0 ACAAHN OC1CCN(Cc2ccc[nH]2)CC1 6667649 571874716 /nfs/dbraw/zinc/87/47/16/571874716.db2.gz LDVXZRJGTLIRLP-UHFFFAOYSA-N 0 3 180.251 0.971 50 0 ACAAHN CN(C)c1nnc([C@@H]2CCCN2)o1 11587351 571946083 /nfs/dbraw/zinc/94/60/83/571946083.db2.gz RXPUXDURLYDZLK-LURJTMIESA-N 0 3 182.227 0.560 50 0 ACAAHN CN(C)c1nnc([C@H]2CCCN2)o1 11587352 571948720 /nfs/dbraw/zinc/94/87/20/571948720.db2.gz RXPUXDURLYDZLK-ZCFIWIBFSA-N 0 3 182.227 0.560 50 0 ACAAHN CN1CCSCC1 32157419 571969210 /nfs/dbraw/zinc/96/92/10/571969210.db2.gz KDTVWEHAAISPNW-UHFFFAOYSA-N 0 3 117.217 0.665 50 0 ACAAHN C[C@](N)(Cc1ccccc1)C(N)=O 15221397 572040695 /nfs/dbraw/zinc/04/06/95/572040695.db2.gz LEBDCRNSLNAHHD-JTQLQIEISA-N 0 3 178.235 0.432 50 0 ACAAHN C[C@@](N)(Cc1ccccc1)C(N)=O 15221394 572041111 /nfs/dbraw/zinc/04/11/11/572041111.db2.gz LEBDCRNSLNAHHD-SNVBAGLBSA-N 0 3 178.235 0.432 50 0 ACAAHN C=CC(=O)NC[C@@H]1CCCN1CC 36334132 572056460 /nfs/dbraw/zinc/05/64/60/572056460.db2.gz SBEZHOUQIKOFBK-VIFPVBQESA-N 0 3 182.267 0.773 50 0 ACAAHN CCn1c(CN)cnc1C 17810678 572117483 /nfs/dbraw/zinc/11/74/83/572117483.db2.gz WIRJLFYNFLZINJ-UHFFFAOYSA-N 0 3 139.202 0.670 50 0 ACAAHN COC[C@](N)(CO)c1ccccc1 82907105 572150574 /nfs/dbraw/zinc/15/05/74/572150574.db2.gz HVKXIVOQRGJRCY-SNVBAGLBSA-N 0 3 181.235 0.479 50 0 ACAAHN CNCC(=O)Nc1ccncc1 19518308 572187002 /nfs/dbraw/zinc/18/70/02/572187002.db2.gz AGZCCCNKBOKNLH-UHFFFAOYSA-N 0 3 165.196 0.240 50 0 ACAAHN Cc1nn(C)c(N(C)C)c1CN 20469752 572222239 /nfs/dbraw/zinc/22/22/39/572222239.db2.gz ULIAIYIPYIRFOD-UHFFFAOYSA-N 0 3 168.244 0.253 50 0 ACAAHN CC(C)C[C@H](N)CS(C)(=O)=O 52788763 572393115 /nfs/dbraw/zinc/39/31/15/572393115.db2.gz QVZZETZFYSNNSK-ZETCQYMHSA-N 0 3 179.285 0.404 50 0 ACAAHN CC(C)C[C@@H](N)CS(C)(=O)=O 52788764 572393768 /nfs/dbraw/zinc/39/37/68/572393768.db2.gz QVZZETZFYSNNSK-SSDOTTSWSA-N 0 3 179.285 0.404 50 0 ACAAHN Cn1cnc(CNCC2CC2)c1 236129970 572655296 /nfs/dbraw/zinc/65/52/96/572655296.db2.gz GWHCHXZOFDWSRP-UHFFFAOYSA-N 0 3 165.240 0.920 50 0 ACAAHN Cn1nccc1[C@H](N)C(C)(C)O 74331342 572655598 /nfs/dbraw/zinc/65/55/98/572655598.db2.gz MBJPTKHRMUKMEX-ZETCQYMHSA-N 0 3 169.228 0.191 50 0 ACAAHN Cn1nccc1[C@@H](N)C(C)(C)O 74331334 572658705 /nfs/dbraw/zinc/65/87/05/572658705.db2.gz MBJPTKHRMUKMEX-SSDOTTSWSA-N 0 3 169.228 0.191 50 0 ACAAHN NC[C@@H](OCCO)c1cccs1 236227837 572799068 /nfs/dbraw/zinc/79/90/68/572799068.db2.gz QSLRBXXBKATUNX-SSDOTTSWSA-N 0 3 187.264 0.757 50 0 ACAAHN NC[C@H](OCCO)c1cccs1 236263071 572884628 /nfs/dbraw/zinc/88/46/28/572884628.db2.gz QSLRBXXBKATUNX-ZETCQYMHSA-N 0 3 187.264 0.757 50 0 ACAAHN NCc1ccnn1CC(F)F 72338360 572920087 /nfs/dbraw/zinc/92/00/87/572920087.db2.gz LJTYEFANVDERPU-UHFFFAOYSA-N 0 3 161.155 0.607 50 0 ACAAHN CCNCc1cncn1C 82410417 573031830 /nfs/dbraw/zinc/03/18/30/573031830.db2.gz WKPWHYQARUMITO-UHFFFAOYSA-N 0 3 139.202 0.530 50 0 ACAAHN Cc1nc(C2(N)CC2)n[nH]1 104599169 573059466 /nfs/dbraw/zinc/05/94/66/573059466.db2.gz ALLOKMCUQHOWEB-UHFFFAOYSA-N 0 3 138.174 0.061 50 0 ACAAHN Cc1nnc(C2([NH3+])CC2)[n-]1 104599169 573059473 /nfs/dbraw/zinc/05/94/73/573059473.db2.gz ALLOKMCUQHOWEB-UHFFFAOYSA-N 0 3 138.174 0.061 50 0 ACAAHN CNCC1(F)CC1 211589066 573170019 /nfs/dbraw/zinc/17/00/19/573170019.db2.gz ZXVVKPXCHULCSL-UHFFFAOYSA-N 0 3 103.140 0.708 50 0 ACAAHN NC[C@](F)(CO)c1ccccc1 107272343 573464208 /nfs/dbraw/zinc/46/42/08/573464208.db2.gz RQRGUVHBPQQCNU-VIFPVBQESA-N 0 3 169.199 0.802 50 0 ACAAHN C[NH+]1CCC(N2CC(C(=O)[O-])C2)CC1 83416535 573491551 /nfs/dbraw/zinc/49/15/51/573491551.db2.gz QNZBXHNHYFRAFX-UHFFFAOYSA-N 0 3 198.266 0.097 50 0 ACAAHN COCC[C@]1(C)CNCCO1 83471269 573520732 /nfs/dbraw/zinc/52/07/32/573520732.db2.gz OQGJRJRZGRZECU-MRVPVSSYSA-N 0 3 159.229 0.401 50 0 ACAAHN C[C@@H]1NCCC(=O)[C@H]1C 75522545 573595516 /nfs/dbraw/zinc/59/55/16/573595516.db2.gz CIKSHUIGAPJETQ-WDSKDSINSA-N 0 3 127.187 0.573 50 0 ACAAHN C[C@H]1CSCN1 78730314 573600283 /nfs/dbraw/zinc/60/02/83/573600283.db2.gz SUGYCWJDMKSOPH-BYPYZUCNSA-N 0 3 103.190 0.669 50 0 ACAAHN NC[C@]1(F)CCOC1 108279980 573715581 /nfs/dbraw/zinc/71/55/81/573715581.db2.gz GPALTVKWFDQXPW-RXMQYKEDSA-N 0 3 119.139 0.074 50 0 ACAAHN CC(C)C1CN(CCO)C1 108281499 573718230 /nfs/dbraw/zinc/71/82/30/573718230.db2.gz HNQBWHBJRXYVHG-UHFFFAOYSA-N 0 3 143.230 0.567 50 0 ACAAHN C[C@@H]1C[C@@H](N)C[N@H+](CCC(=O)[O-])C1 87042210 573748996 /nfs/dbraw/zinc/74/89/96/573748996.db2.gz BYPGWQVEPDPQQG-HTQZYQBOSA-N 0 3 186.255 0.130 50 0 ACAAHN C[C@@H]1C[C@@H](N)C[N@@H+](CCC(=O)[O-])C1 87042210 573749001 /nfs/dbraw/zinc/74/90/01/573749001.db2.gz BYPGWQVEPDPQQG-HTQZYQBOSA-N 0 3 186.255 0.130 50 0 ACAAHN C[C@H]1C[C@@H](N)C[N@H+](CCC(=O)[O-])C1 87042211 573752123 /nfs/dbraw/zinc/75/21/23/573752123.db2.gz BYPGWQVEPDPQQG-JGVFFNPUSA-N 0 3 186.255 0.130 50 0 ACAAHN C[C@H]1C[C@@H](N)C[N@@H+](CCC(=O)[O-])C1 87042211 573752128 /nfs/dbraw/zinc/75/21/28/573752128.db2.gz BYPGWQVEPDPQQG-JGVFFNPUSA-N 0 3 186.255 0.130 50 0 ACAAHN C[C@H]1C[C@H](N)C[N@H+](CCC(=O)[O-])C1 87042209 573752682 /nfs/dbraw/zinc/75/26/82/573752682.db2.gz BYPGWQVEPDPQQG-YUMQZZPRSA-N 0 3 186.255 0.130 50 0 ACAAHN C[C@H]1C[C@H](N)C[N@@H+](CCC(=O)[O-])C1 87042209 573752687 /nfs/dbraw/zinc/75/26/87/573752687.db2.gz BYPGWQVEPDPQQG-YUMQZZPRSA-N 0 3 186.255 0.130 50 0 ACAAHN CCCS(=O)(=O)[C@H]1CCC[C@H]1N 81941509 573978913 /nfs/dbraw/zinc/97/89/13/573978913.db2.gz OTIQPHYIQNRPQC-SFYZADRCSA-N 0 3 191.296 0.691 50 0 ACAAHN CN(C)c1ccnc(CN)c1 39080234 486722936 /nfs/dbraw/zinc/72/29/36/486722936.db2.gz CBBNMRHBOTWANO-UHFFFAOYSA-N 0 3 151.213 0.606 50 0 ACAAHN CN(C)Cc1ccnc(N)c1 39080162 486723281 /nfs/dbraw/zinc/72/32/81/486723281.db2.gz JXAOKSJVAAOSEM-UHFFFAOYSA-N 0 3 151.213 0.725 50 0 in-vitro ACAAHN CC(C)C[C@H](N)C(=O)Nc1cc[nH]n1 42414780 486725062 /nfs/dbraw/zinc/72/50/62/486725062.db2.gz PZZJQYZWNAWGGW-ZETCQYMHSA-N 0 3 196.254 0.722 50 0 in-vitro ACAAHN CC(C)C[C@@H](N)C(=O)Nc1cc[nH]n1 42414781 486725138 /nfs/dbraw/zinc/72/51/38/486725138.db2.gz PZZJQYZWNAWGGW-SSDOTTSWSA-N 0 3 196.254 0.722 50 0 in-vitro ACAAHN Cc1cc(CN2CC[C@@H](CO)C2)n[nH]1 670470850 486740255 /nfs/dbraw/zinc/74/02/55/486740255.db2.gz DCRKHFZQJJURHM-SECBINFHSA-N 0 3 195.266 0.532 50 0 ACAAHN Cc1cc(CN2CC[C@H](CO)C2)n[nH]1 670470851 486740519 /nfs/dbraw/zinc/74/05/19/486740519.db2.gz DCRKHFZQJJURHM-VIFPVBQESA-N 0 3 195.266 0.532 50 0 ACAAHN CC(C)(C)n1cc(CN)nn1 83962576 486849821 /nfs/dbraw/zinc/84/98/21/486849821.db2.gz DWJOCVCEHVJGEG-UHFFFAOYSA-N 0 3 154.217 0.492 50 0 ACAAHN C[C@H](CCCO)NCc1cnn(C)c1 87358163 486894210 /nfs/dbraw/zinc/89/42/10/486894210.db2.gz IUAXOQXGYSCIFW-SECBINFHSA-N 0 3 197.282 0.671 50 0 ACAAHN COC(=O)c1cnc(C)cc1N 88187489 486910650 /nfs/dbraw/zinc/91/06/50/486910650.db2.gz PVOKIMNZYVHOJH-UHFFFAOYSA-N 0 3 166.180 0.759 50 0 ACAAHN CN(C)CCNc1cccnc1CN 92721718 486911836 /nfs/dbraw/zinc/91/18/36/486911836.db2.gz YWQDWVZXSYGHNL-UHFFFAOYSA-N 0 3 194.282 0.514 50 0 ACAAHN F[C@H]1CNCC[C@H]1N1CCCC1 117727151 486927650 /nfs/dbraw/zinc/92/76/50/486927650.db2.gz MVMMIILUFKFCNK-DTWKUNHWSA-N 0 3 172.247 0.782 50 0 ACAAHN CCCC(=O)NCC1(N(C)C)CC1 397843284 487280402 /nfs/dbraw/zinc/28/04/02/487280402.db2.gz RFHMFHNYYODFNU-UHFFFAOYSA-N 0 3 184.283 0.997 50 0 ACAAHN CC(C)C(=O)NCC1(N(C)C)CC1 397859310 487280706 /nfs/dbraw/zinc/28/07/06/487280706.db2.gz XRXRJYVQMBZBPX-UHFFFAOYSA-N 0 3 184.283 0.853 50 0 ACAAHN COC(=O)C1CC2(C1)NCCCO2 757092542 582457236 /nfs/dbraw/zinc/45/72/36/582457236.db2.gz VGLANDDYIYGQFW-UHFFFAOYSA-N 0 3 185.223 0.276 50 0 ACAAHN Cc1nn(CCN(C)C)c(C)c1N 19869435 582502374 /nfs/dbraw/zinc/50/23/74/582502374.db2.gz BYRCNZWGKWXCLG-UHFFFAOYSA-N 0 3 182.271 0.644 50 0 ACAAHN CC(=O)CNCC(C)C 197115532 582691024 /nfs/dbraw/zinc/69/10/24/582691024.db2.gz SJHSVXQMHYTEKW-UHFFFAOYSA-N 0 3 129.203 0.821 50 0 ACAAHN Cn1nnc(Br)c1CN 214615911 583467581 /nfs/dbraw/zinc/46/75/81/583467581.db2.gz NAVFVAARPWYCRK-UHFFFAOYSA-N 0 3 191.032 0.036 50 0 ACAAHN CC(C)[C@@H](N)C(=O)NC(C)(C)C 19425212 491020985 /nfs/dbraw/zinc/02/09/85/491020985.db2.gz SIZVNUMWTAXYAR-SSDOTTSWSA-N 0 3 172.272 0.884 50 0 ACAAHN C[C@H](N)C(=O)NCC(F)(F)F 19426015 491020999 /nfs/dbraw/zinc/02/09/99/491020999.db2.gz HUMQBXRKDQYSTI-VKHMYHEASA-N 0 3 170.134 0.012 50 0 in-vitro ACAAHN CC(C)NC(=O)C1(N)CC1 83833713 491025316 /nfs/dbraw/zinc/02/53/16/491025316.db2.gz YYFSARJVDGGFIB-UHFFFAOYSA-N 0 3 142.202 0.002 50 0 ACAAHN Nc1nc2cc3nc(N)[nH]c3cc2[nH]1 5323080 1188765369 /nfs/dbraw/zinc/76/53/69/1188765369.db2.gz BBWUQFVWKFVJPF-UHFFFAOYSA-N 0 3 188.194 0.604 50 0 ACAAHN CC(=O)[C@]1(O)C[C@@H](C)N(C)C[C@H]1C 4837065 697617959 /nfs/dbraw/zinc/61/79/59/697617959.db2.gz VARYFHQLQGDWFX-MRTMQBJTSA-N 0 3 185.267 0.667 50 0 ACAAHN CC(=O)[C@]1(O)C[C@H](C)N(C)C[C@H]1C 4837066 697617980 /nfs/dbraw/zinc/61/79/80/697617980.db2.gz VARYFHQLQGDWFX-WEDXCCLWSA-N 0 3 185.267 0.667 50 0 ACAAHN Cc1nc([C@H](N)C(C)(C)O)cn1C 958528329 698190228 /nfs/dbraw/zinc/19/02/28/698190228.db2.gz MZBIAGBKCFNQQS-QMMMGPOBSA-N 0 3 183.255 0.499 50 0 ACAAHN Cc1nc([C@@H](N)C(C)(C)O)cn1C 958528328 698190396 /nfs/dbraw/zinc/19/03/96/698190396.db2.gz MZBIAGBKCFNQQS-MRVPVSSYSA-N 0 3 183.255 0.499 50 0 ACAAHN Cc1ccnc(N2CCNCC2)n1 10716 132177476 /nfs/dbraw/zinc/17/74/76/132177476.db2.gz QMFLDCBHGGRGNY-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 ACAAHN Cc1cccc(N2CCNCC2)n1 4341 132177734 /nfs/dbraw/zinc/17/77/34/132177734.db2.gz VOSMEFSBAHULFT-UHFFFAOYSA-N 0 3 177.251 0.800 50 0 in-vitro ACAAHN Cc1cc(C)nc(N2CCNCC2)n1 10719 132177763 /nfs/dbraw/zinc/17/77/63/132177763.db2.gz QLTXFTSBONWMPM-UHFFFAOYSA-N 0 3 192.266 0.503 50 0 ACAAHN Oc1ccccc1N1CCNCC1 157416 132178202 /nfs/dbraw/zinc/17/82/02/132178202.db2.gz UORNTHBBLYBAJJ-UHFFFAOYSA-N 0 3 178.235 0.802 50 0 in-vivo ACAAHN Oc1ccc(N2CCNCC2)cc1 66007 132178472 /nfs/dbraw/zinc/17/84/72/132178472.db2.gz GPEOAEVZTOQXLG-UHFFFAOYSA-N 0 3 178.235 0.802 50 0 in-vitro ACAAHN NCc1ccccc1N1CCOCC1 159009 132178476 /nfs/dbraw/zinc/17/84/76/132178476.db2.gz RNYURNUANACIKS-UHFFFAOYSA-N 0 3 192.262 0.982 50 0 in-vitro ACAAHN c1cncc(N2CCNCC2)c1 1602963 132178928 /nfs/dbraw/zinc/17/89/28/132178928.db2.gz DNDJHEWLYGJJCY-UHFFFAOYSA-N 0 3 163.224 0.491 50 0 in-vitro ACAAHN COc1cccnc1N1CCNCC1 2527247 132179239 /nfs/dbraw/zinc/17/92/39/132179239.db2.gz KLNMSBVPRVBART-UHFFFAOYSA-N 0 3 193.250 0.500 50 0 in-vitro ACAAHN Clc1cncc(N2CCNCC2)n1 1571800 132179500 /nfs/dbraw/zinc/17/95/00/132179500.db2.gz CJAWPFJGFFNXQI-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 investigational ACAAHN Oc1cccc(N2CCNCC2)c1 2510263 132179567 /nfs/dbraw/zinc/17/95/67/132179567.db2.gz AYGYICRITMSJOC-UHFFFAOYSA-N 0 3 178.235 0.802 50 0 in-vitro ACAAHN Cc1ccnc(N2CCNCC2)c1 2529844 132179572 /nfs/dbraw/zinc/17/95/72/132179572.db2.gz ZFBRKSGGMODDHD-UHFFFAOYSA-N 0 3 177.251 0.800 50 0 in-vitro ACAAHN Cc1cccnc1N1CCNCC1 2529843 132179583 /nfs/dbraw/zinc/17/95/83/132179583.db2.gz VVBVRZMTWMATNG-UHFFFAOYSA-N 0 3 177.251 0.800 50 0 in-vitro ACAAHN Nc1ccccc1N1CCNCC1 1865784 132179591 /nfs/dbraw/zinc/17/95/91/132179591.db2.gz TZWRXFPFRACRLO-UHFFFAOYSA-N 0 3 177.251 0.678 50 0 in-vitro ACAAHN Clc1cnc(N2CCNCC2)cn1 3716152 132180080 /nfs/dbraw/zinc/18/00/80/132180080.db2.gz OSJKCMGMSLEDMO-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 in-vitro ACAAHN O=Cc1ccc(N2CCNCC2)cc1 2563689 132180085 /nfs/dbraw/zinc/18/00/85/132180085.db2.gz BTTAIIUFVILNAC-UHFFFAOYSA-N 0 3 190.246 0.909 50 0 in-vitro ACAAHN O=Cc1ccccc1N1CCNCC1 4203042 132180136 /nfs/dbraw/zinc/18/01/36/132180136.db2.gz NITSFGVLNGNYOS-UHFFFAOYSA-N 0 3 190.246 0.909 50 0 in-vitro ACAAHN C[C@H]1CN(c2ccccn2)CCN1 4204037 132180149 /nfs/dbraw/zinc/18/01/49/132180149.db2.gz JOONLELIXITVDH-VIFPVBQESA-N 0 3 177.251 0.880 50 0 ACAAHN C[C@@H]1CN(c2ccccn2)CCN1 4204036 132180186 /nfs/dbraw/zinc/18/01/86/132180186.db2.gz JOONLELIXITVDH-SECBINFHSA-N 0 3 177.251 0.880 50 0 ACAAHN Cc1cc(N2CCNCC2)nc(C)n1 4945061 132180514 /nfs/dbraw/zinc/18/05/14/132180514.db2.gz NARMKNJWXHFJFF-UHFFFAOYSA-N 0 3 192.266 0.503 50 0 in-vitro ACAAHN Fc1cnc(N2CCNCC2)nc1 2569372 132180540 /nfs/dbraw/zinc/18/05/40/132180540.db2.gz GXXFECFLKWGTNP-UHFFFAOYSA-N 0 3 182.202 0.025 50 0 in-vitro ACAAHN Clc1ccc(N2CCNCC2)nn1 4502282 132180558 /nfs/dbraw/zinc/18/05/58/132180558.db2.gz DXPPQFXYIZTQCV-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 in-vitro ACAAHN Cc1cnc(C)c(N2CCNCC2)n1 3716149 132180613 /nfs/dbraw/zinc/18/06/13/132180613.db2.gz WFPZOAOJEXDUGP-UHFFFAOYSA-N 0 3 192.266 0.503 50 0 in-vitro ACAAHN Clc1nccc(N2CCNCC2)n1 3716156 132181363 /nfs/dbraw/zinc/18/13/63/132181363.db2.gz SFYYCOYORWAGQC-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 ACAAHN Nc1cccc(N2CCNCC2)c1 8418343 132181388 /nfs/dbraw/zinc/18/13/88/132181388.db2.gz XMVRISGEQIGXJB-UHFFFAOYSA-N 0 3 177.251 0.678 50 0 ACAAHN c1cc(N2CCOCC2)ccn1 5380419 132181486 /nfs/dbraw/zinc/18/14/86/132181486.db2.gz QJWQYVJVCXMTJP-UHFFFAOYSA-N 0 3 164.208 0.918 50 0 in-vitro ACAAHN Fc1cccnc1N1CCNCC1 6092219 132181513 /nfs/dbraw/zinc/18/15/13/132181513.db2.gz HPYRNHPSWLCJKD-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 in-vitro ACAAHN CNCc1cnc2c(c1)OCCN2C 12370694 132182403 /nfs/dbraw/zinc/18/24/03/132182403.db2.gz SMECUBWISXUYSV-UHFFFAOYSA-N 0 3 193.250 0.630 50 0 in-vitro ACAAHN Cc1cncc(N2CCNCC2)n1 12370874 132182458 /nfs/dbraw/zinc/18/24/58/132182458.db2.gz ZQAVHWZTBHGKFK-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 in-vitro ACAAHN Cc1ccc(N2CCNCC2)nn1 11567975 132182547 /nfs/dbraw/zinc/18/25/47/132182547.db2.gz VJRHTFKXROTZLL-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 in-vitro ACAAHN Nc1cccnc1N1CCNCC1 11919546 132182594 /nfs/dbraw/zinc/18/25/94/132182594.db2.gz KZZRPCPYROZNOE-UHFFFAOYSA-N 0 3 178.239 0.073 50 0 ACAAHN COc1cncc(N2CCNCC2)c1 13703883 132182759 /nfs/dbraw/zinc/18/27/59/132182759.db2.gz HSIGWPYNPCNTCE-UHFFFAOYSA-N 0 3 193.250 0.500 50 0 ACAAHN Nc1ccc(N2CCNCC2)nc1 11568678 132182826 /nfs/dbraw/zinc/18/28/26/132182826.db2.gz MPEVPWUEDJNVHE-UHFFFAOYSA-N 0 3 178.239 0.073 50 0 ACAAHN Cc1cc(N2CCNCC2)ncn1 11849502 132182844 /nfs/dbraw/zinc/18/28/44/132182844.db2.gz QTCMVXOPACNERD-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 in-vitro ACAAHN Cc1ccc(N2CCNCC2)nc1 19015158 132183266 /nfs/dbraw/zinc/18/32/66/132183266.db2.gz QDRKPHJFMGUXPN-UHFFFAOYSA-N 0 3 177.251 0.800 50 0 in-vitro ACAAHN c1ccc(N2CCNCC2)nc1 19014810 132183724 /nfs/dbraw/zinc/18/37/24/132183724.db2.gz GZRKXKUVVPSREJ-UHFFFAOYSA-N 0 3 163.224 0.491 50 0 in-vivo ACAAHN NCCN1C(=O)COc2ccccc21 19271390 132184086 /nfs/dbraw/zinc/18/40/86/132184086.db2.gz KOYVJBYLIWQFLR-UHFFFAOYSA-N 0 3 192.218 0.371 50 0 ACAAHN NCc1cccc(N2CCOCC2)n1 20230800 132184398 /nfs/dbraw/zinc/18/43/98/132184398.db2.gz JRKWUCQBVPZBBP-UHFFFAOYSA-N 0 3 193.250 0.377 50 0 in-vitro ACAAHN Nc1ccc(N2CCNCC2)cn1 19773226 132184771 /nfs/dbraw/zinc/18/47/71/132184771.db2.gz VBBGHNGROGZGHG-UHFFFAOYSA-N 0 3 178.239 0.073 50 0 ACAAHN CN1CCNc2cnccc21 20974964 132185684 /nfs/dbraw/zinc/18/56/84/132185684.db2.gz SEAXJGMTMBKZNW-UHFFFAOYSA-N 0 3 149.197 0.943 50 0 in-vitro ACAAHN Cc1nc(N)cc(N2CCOCC2)n1 25493116 132185810 /nfs/dbraw/zinc/18/58/10/132185810.db2.gz NVYNZTGBWLAAPR-UHFFFAOYSA-N 0 3 194.238 0.204 50 0 in-vitro ACAAHN NCc1cccnc1N1CCOCC1 20281895 132185930 /nfs/dbraw/zinc/18/59/30/132185930.db2.gz WPWYMVOGKUNWOO-UHFFFAOYSA-N 0 3 193.250 0.377 50 0 ACAAHN Clc1cc(N2CCNCC2)ncn1 26442175 132186472 /nfs/dbraw/zinc/18/64/72/132186472.db2.gz YUDWNXPKSXBXBB-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 in-vitro ACAAHN Fc1ccc(N2CCNCC2)nc1 34131445 132187490 /nfs/dbraw/zinc/18/74/90/132187490.db2.gz DTAOJTXARNSWRJ-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 in-vitro ACAAHN CN1C[C@@H](CN)Oc2ccccc21 34581020 132187531 /nfs/dbraw/zinc/18/75/31/132187531.db2.gz VPYSMSLDVAQICD-MRVPVSSYSA-N 0 3 178.235 0.843 50 0 in-vitro ACAAHN Clc1nccnc1N1CCNCC1 34224121 132187565 /nfs/dbraw/zinc/18/75/65/132187565.db2.gz YSEFEUMYRXRNND-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 in-vitro ACAAHN CN1C[C@H](CN)Oc2ccccc21 34581019 132187573 /nfs/dbraw/zinc/18/75/73/132187573.db2.gz VPYSMSLDVAQICD-QMMMGPOBSA-N 0 3 178.235 0.843 50 0 in-vitro ACAAHN Cc1nccc(N2CCNCC2)n1 34382294 132187662 /nfs/dbraw/zinc/18/76/62/132187662.db2.gz WYEQVNKICBCRPY-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 in-vitro ACAAHN Cc1cnc(N2CCNCC2)nc1 34581135 132187856 /nfs/dbraw/zinc/18/78/56/132187856.db2.gz ZXPTZVHHGCYNHT-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 ACAAHN Clc1cnc(N2CCNCC2)nc1 34627778 132188047 /nfs/dbraw/zinc/18/80/47/132188047.db2.gz CNHDTJAPQFANKE-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 ACAAHN Fc1cccc(N2CCNCC2)n1 33920777 132188122 /nfs/dbraw/zinc/18/81/22/132188122.db2.gz VOARECGTDYSHHS-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 in-vitro ACAAHN CN1C(=O)COc2ccc(CN)cc21 36258776 132188542 /nfs/dbraw/zinc/18/85/42/132188542.db2.gz FSQKKHDRRCAMMU-UHFFFAOYSA-N 0 3 192.218 0.501 50 0 in-vitro ACAAHN Clc1cncnc1N1CCNCC1 35803543 132188743 /nfs/dbraw/zinc/18/87/43/132188743.db2.gz LUIOOJLWCBAEPI-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 ACAAHN Oc1ccc(N2CCNCC2)nc1 39114153 132189156 /nfs/dbraw/zinc/18/91/56/132189156.db2.gz CEXLVTBKTLENMJ-UHFFFAOYSA-N 0 3 179.223 0.197 50 0 ACAAHN Clc1ccnc(N2CCNCC2)n1 38540404 132189497 /nfs/dbraw/zinc/18/94/97/132189497.db2.gz MQSYDNGEAVHZAN-UHFFFAOYSA-N 0 3 198.657 0.540 50 0 ACAAHN Cc1nccnc1N1CCNCC1 39114997 132189565 /nfs/dbraw/zinc/18/95/65/132189565.db2.gz UIYIEUWPSAMPNA-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 in-vitro ACAAHN Fc1cncc(F)c1N1CCNCC1 39277298 132190200 /nfs/dbraw/zinc/19/02/00/132190200.db2.gz RUVYNVPJFDXASX-UHFFFAOYSA-N 0 3 199.204 0.769 50 0 ACAAHN Cc1ncnc(N2CCNCC2)c1C 45950670 132191237 /nfs/dbraw/zinc/19/12/37/132191237.db2.gz BTJOEBVTPYHQHN-UHFFFAOYSA-N 0 3 192.266 0.503 50 0 in-vitro ACAAHN Fc1cncc(N2CCNCC2)c1 43461276 132191263 /nfs/dbraw/zinc/19/12/63/132191263.db2.gz DXVXNTIGANYKNY-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 ACAAHN C[C@H]1CNCCN1c1cnccn1 54375208 132192990 /nfs/dbraw/zinc/19/29/90/132192990.db2.gz ZBCYZACWPLIDGY-QMMMGPOBSA-N 0 3 178.239 0.275 50 0 ACAAHN C[C@@H]1CNCCN1c1cnccn1 54375206 132193115 /nfs/dbraw/zinc/19/31/15/132193115.db2.gz ZBCYZACWPLIDGY-MRVPVSSYSA-N 0 3 178.239 0.275 50 0 ACAAHN COc1ccnc(N2CCNCC2)c1 57218701 132193134 /nfs/dbraw/zinc/19/31/34/132193134.db2.gz GGFWCDNEFMGGMQ-UHFFFAOYSA-N 0 3 193.250 0.500 50 0 in-vitro ACAAHN CN1CCN(c2cccc(N)n2)CC1 72192459 132193698 /nfs/dbraw/zinc/19/36/98/132193698.db2.gz SBHJKIRVTPGZOV-UHFFFAOYSA-N 0 3 192.266 0.416 50 0 ACAAHN Cc1n[nH]c(C)c1CN 64910 342925292 /nfs/dbraw/zinc/92/52/92/342925292.db2.gz YJVZLKBKPGYLJW-UHFFFAOYSA-N 0 3 125.175 0.485 50 0 in-vitro ACAAHN Cc1cc(=O)c2nncn2[n-]1 125971 342927188 /nfs/dbraw/zinc/92/71/88/342927188.db2.gz PQKCWHQSKRXSPN-UHFFFAOYSA-N 0 3 150.141 0.138 50 0 ACAAHN Cc1cc(O)c2nncn2n1 125971 342927189 /nfs/dbraw/zinc/92/71/89/342927189.db2.gz PQKCWHQSKRXSPN-UHFFFAOYSA-N 0 3 150.141 0.138 50 0 ACAAHN CN(C)P(N(C)C)N(C)C 154689 342928941 /nfs/dbraw/zinc/92/89/41/342928941.db2.gz XVDBWWRIXBMVJV-UHFFFAOYSA-N 0 3 163.205 0.898 50 0 in-vitro ACAAHN CCN(CC)CC(=O)N1CCCC1=O 191118 342931302 /nfs/dbraw/zinc/93/13/02/342931302.db2.gz CZAPYALYGFSGGY-UHFFFAOYSA-N 0 3 198.266 0.477 50 0 ACAAHN CN(CCC(N)=O)Cc1ccccc1 227114 342931691 /nfs/dbraw/zinc/93/16/91/342931691.db2.gz VDDAYZYAPYSBSJ-UHFFFAOYSA-N 0 3 192.262 0.994 50 0 ACAAHN CCc1cc(N)nc(N)n1 330466 342933291 /nfs/dbraw/zinc/93/32/91/342933291.db2.gz FVSSMWRJBRKTOY-UHFFFAOYSA-N 0 3 138.174 0.203 50 0 in-vitro ACAAHN Cc1cc(CN)nn1C 158739 342929783 /nfs/dbraw/zinc/92/97/83/342929783.db2.gz JGYXJOBBROGMLL-UHFFFAOYSA-N 0 3 125.175 0.187 50 0 in-vitro ACAAHN Cc1nn(C)c(C)c1CN 158807 342929796 /nfs/dbraw/zinc/92/97/96/342929796.db2.gz DGVBHLRORWEBLP-UHFFFAOYSA-N 0 3 139.202 0.496 50 0 in-vitro ACAAHN C[C@H]1CNC[C@H](C)O1 388173 342935531 /nfs/dbraw/zinc/93/55/31/342935531.db2.gz HNVIQLPOGUDBSU-WDSKDSINSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN CN(C)CCOc1ncncc1F 392059 342936703 /nfs/dbraw/zinc/93/67/03/342936703.db2.gz GEYIXKGVZCGKMI-UHFFFAOYSA-N 0 3 185.202 0.556 50 0 ACAAHN CN(C)C[C@H]1CCCC1=O 392593 342936803 /nfs/dbraw/zinc/93/68/03/342936803.db2.gz QCHXYCFAPIOFIY-SSDOTTSWSA-N 0 3 141.214 0.917 50 0 in-vitro ACAAHN CN(C)CCc1cnccn1 395022 342937430 /nfs/dbraw/zinc/93/74/30/342937430.db2.gz BOCWITWPYWEWPR-UHFFFAOYSA-N 0 3 151.213 0.581 50 0 ACAAHN CN1CCC(OC(N)=O)CC1 1666124 342955566 /nfs/dbraw/zinc/95/55/66/342955566.db2.gz IFBWEQCVAZUXNI-UHFFFAOYSA-N 0 3 158.201 0.176 50 0 ACAAHN C[C@H](Cc1ccccc1)NC(=O)CN 2002597 342966227 /nfs/dbraw/zinc/96/62/27/342966227.db2.gz NPGCSHWHPSDEQA-SECBINFHSA-N 0 3 192.262 0.693 50 0 ACAAHN C[C@H]1NCCS1 2014873 342966893 /nfs/dbraw/zinc/96/68/93/342966893.db2.gz DQMLFUMEBNHPPB-BYPYZUCNSA-N 0 3 103.190 0.669 50 0 endogenous,in-man ACAAHN CCn1ccc([C@H](C)N)n1 2537542 342975438 /nfs/dbraw/zinc/97/54/38/342975438.db2.gz CUFUZDIZPDUDPV-LURJTMIESA-N 0 3 139.202 0.923 50 0 in-vitro ACAAHN CNCCS(=O)(=O)c1ccccc1 2576554 342978403 /nfs/dbraw/zinc/97/84/03/342978403.db2.gz PZBLTCZCXLHCIW-UHFFFAOYSA-N 0 3 199.275 0.680 50 0 in-vitro ACAAHN CC1=C2NC(=O)CCN2C=CC1 2527921 342974354 /nfs/dbraw/zinc/97/43/54/342974354.db2.gz KPLGMHCHNZIWDX-UHFFFAOYSA-N 0 3 164.208 0.957 50 0 ACAAHN CCCN[C@@H]1CCS(=O)(=O)C1 3866510 342985406 /nfs/dbraw/zinc/98/54/06/342985406.db2.gz POJSXHDVRJSEOP-SSDOTTSWSA-N 0 3 177.269 0.173 50 0 in-vitro ACAAHN CNCC(=O)Nc1ccc(F)cc1 3308069 342982467 /nfs/dbraw/zinc/98/24/67/342982467.db2.gz DCYVSTTZRRMADT-UHFFFAOYSA-N 0 3 182.198 0.984 50 0 in-vitro ACAAHN CNCC(=O)Nc1ccc(OC)cc1 3336049 342982474 /nfs/dbraw/zinc/98/24/74/342982474.db2.gz RPVSEPALGPXALA-UHFFFAOYSA-N 0 3 194.234 0.853 50 0 in-vitro ACAAHN CCn1ncc(CNC)c1C 4298659 342990378 /nfs/dbraw/zinc/99/03/78/342990378.db2.gz PGEMPURRTUBTRN-UHFFFAOYSA-N 0 3 153.229 0.931 50 0 in-vitro ACAAHN CCn1nccc1CN 4298936 342990386 /nfs/dbraw/zinc/99/03/86/342990386.db2.gz VBRQKQJNZFDLDO-UHFFFAOYSA-N 0 3 125.175 0.362 50 0 in-vitro ACAAHN Cc1cc(CN)n(C)n1 4298933 342990433 /nfs/dbraw/zinc/99/04/33/342990433.db2.gz DAOWQCXPMWGSBW-UHFFFAOYSA-N 0 3 125.175 0.187 50 0 in-vitro ACAAHN CCn1nccc1[C@@H](C)N 4298931 342990451 /nfs/dbraw/zinc/99/04/51/342990451.db2.gz PRSOTDKUNIQGKW-ZCFIWIBFSA-N 0 3 139.202 0.923 50 0 ACAAHN CC[C@@H]1CO[C@@H](C)CN1 3886940 342986103 /nfs/dbraw/zinc/98/61/03/342986103.db2.gz MNGOCGNQLBTUAX-NKWVEPMBSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN C[C@H](N)c1nnc2ccccn12 4218761 342988865 /nfs/dbraw/zinc/98/88/65/342988865.db2.gz FQWYAIRHWCMQNP-LURJTMIESA-N 0 3 162.196 0.749 50 0 in-vitro ACAAHN CN(C)[C@H](CO)[C@H](O)c1ccccc1 4823966 342996133 /nfs/dbraw/zinc/99/61/33/342996133.db2.gz UMSLXKMPZZNDCQ-GHMZBOCLSA-N 0 3 195.262 0.643 50 0 ACAAHN CN(C)[C@@H](CO)[C@@H](O)c1ccccc1 4823977 342996289 /nfs/dbraw/zinc/99/62/89/342996289.db2.gz UMSLXKMPZZNDCQ-QWRGUYRKSA-N 0 3 195.262 0.643 50 0 ACAAHN C[C@]12CCC(=O)N1CCCCN2 4975424 342997543 /nfs/dbraw/zinc/99/75/43/342997543.db2.gz XUEKMUYLXWGPOY-SECBINFHSA-N 0 3 168.240 0.708 50 0 ACAAHN CN1[C@@H]2CCC(=O)[C@H]1CC2 5519219 343004325 /nfs/dbraw/zinc/00/43/25/343004325.db2.gz VIZAOHGVLPCBMA-NKWVEPMBSA-N 0 3 139.198 0.812 50 0 ACAAHN CC[C@@H](CO)NCc1ccncc1 5823226 343009097 /nfs/dbraw/zinc/00/90/97/343009097.db2.gz MNDDVQNBQVPGAG-JTQLQIEISA-N 0 3 180.251 0.942 50 0 ACAAHN CC[C@H](CO)NCc1cccnc1 5823251 343009194 /nfs/dbraw/zinc/00/91/94/343009194.db2.gz MZEYJPLETFKZSH-SNVBAGLBSA-N 0 3 180.251 0.942 50 0 in-vitro ACAAHN C[C@H](N)C(=O)NCc1ccccc1 6520815 343015199 /nfs/dbraw/zinc/01/51/99/343015199.db2.gz VRHPVAHXPQMOJZ-QMMMGPOBSA-N 0 3 178.235 0.650 50 0 in-vitro ACAAHN CC[C@H](CO)NCc1ccncc1 5823252 343009137 /nfs/dbraw/zinc/00/91/37/343009137.db2.gz MNDDVQNBQVPGAG-SNVBAGLBSA-N 0 3 180.251 0.942 50 0 ACAAHN CC[C@@H](CO)NCc1cccnc1 5823225 343009172 /nfs/dbraw/zinc/00/91/72/343009172.db2.gz MZEYJPLETFKZSH-JTQLQIEISA-N 0 3 180.251 0.942 50 0 in-vitro ACAAHN CC[C@H](CO)NCc1ccccn1 6870798 343016755 /nfs/dbraw/zinc/01/67/55/343016755.db2.gz FWMIVMPEGRQSPH-SECBINFHSA-N 0 3 180.251 0.942 50 0 ACAAHN CNCC(=O)Nc1cc(C)on1 7779433 343017617 /nfs/dbraw/zinc/01/76/17/343017617.db2.gz GMVTWHPJADCECN-UHFFFAOYSA-N 0 3 169.184 0.141 50 0 in-vitro ACAAHN CC[C@@H]1CNCCO1 12769423 343032056 /nfs/dbraw/zinc/03/20/56/343032056.db2.gz RGNFMQJLAOONTP-ZCFIWIBFSA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CC[C@H](C)[C@H](N)C(=O)N(C)C 13529487 343035607 /nfs/dbraw/zinc/03/56/07/343035607.db2.gz BBURRWZXFUJMSZ-BQBZGAKWSA-N 0 3 158.245 0.448 50 0 in-vitro ACAAHN Cc1nnc([C@@H](C)N)[nH]1 14807568 343040228 /nfs/dbraw/zinc/04/02/28/343040228.db2.gz RVFCWTOXJWOHRS-GSVOUGTGSA-N 0 3 126.163 0.133 50 0 in-vitro ACAAHN Cc1cc2c(cn1)CNC2 18531837 343048920 /nfs/dbraw/zinc/04/89/20/343048920.db2.gz HBTILVDMCCFBMF-UHFFFAOYSA-N 0 3 134.182 0.993 50 0 ACAAHN CC[C@@H]1COCCN1 19091133 343050152 /nfs/dbraw/zinc/05/01/52/343050152.db2.gz JBQWQBSRIAGTJT-ZCFIWIBFSA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CC1(C)CNCCO1 19090722 343050325 /nfs/dbraw/zinc/05/03/25/343050325.db2.gz UFLFSJVTFSZTKX-UHFFFAOYSA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CC(C)[C@@H](N)c1ncnn1C 19091723 343050610 /nfs/dbraw/zinc/05/06/10/343050610.db2.gz LUTYSHHATVYMSC-ZCFIWIBFSA-N 0 3 154.217 0.471 50 0 ACAAHN CC[C@H](N)c1ncnn1C 19091716 343050830 /nfs/dbraw/zinc/05/08/30/343050830.db2.gz SGXWUDGJVDSLSF-YFKPBYRVSA-N 0 3 140.190 0.225 50 0 in-vitro ACAAHN CC(C)NCc1cnn(C)c1 19093477 343051053 /nfs/dbraw/zinc/05/10/53/343051053.db2.gz NCQZOTZKSQUJRS-UHFFFAOYSA-N 0 3 153.229 0.918 50 0 in-vitro ACAAHN CC[C@@H](N)c1ncnn1CC 19092966 343051068 /nfs/dbraw/zinc/05/10/68/343051068.db2.gz DEJVXGNMEHLRIV-ZCFIWIBFSA-N 0 3 154.217 0.708 50 0 in-vitro ACAAHN C[C@H](N)c1ccncn1 19093487 343051073 /nfs/dbraw/zinc/05/10/73/343051073.db2.gz OCZUDXKITNRVEH-YFKPBYRVSA-N 0 3 123.159 0.496 50 0 ACAAHN CC[C@H](N)c1ncnn1CC 19092968 343051077 /nfs/dbraw/zinc/05/10/77/343051077.db2.gz DEJVXGNMEHLRIV-LURJTMIESA-N 0 3 154.217 0.708 50 0 in-vitro ACAAHN CCc1cc(CNC)on1 19093383 343051196 /nfs/dbraw/zinc/05/11/96/343051196.db2.gz IBBOUUNNDKQJGE-UHFFFAOYSA-N 0 3 140.186 0.956 50 0 in-vitro ACAAHN Cc1cc(=O)[n-]c([C@H]2CCC[NH2+]C2)n1 19118189 343051554 /nfs/dbraw/zinc/05/15/54/343051554.db2.gz LYHHOFKJUMPEBV-QMMMGPOBSA-N 0 3 193.250 0.545 50 0 ACAAHN Cc1cc(=O)[n-]c([C@@H]2CCC[NH2+]C2)n1 19118186 343051559 /nfs/dbraw/zinc/05/15/59/343051559.db2.gz LYHHOFKJUMPEBV-MRVPVSSYSA-N 0 3 193.250 0.545 50 0 ACAAHN CC[C@H](C)NC(=O)CNC 19404629 343054407 /nfs/dbraw/zinc/05/44/07/343054407.db2.gz BISYWLMQJSJTNY-LURJTMIESA-N 0 3 144.218 0.121 50 0 ACAAHN CC1CCN(C(=O)[C@@H](C)N)CC1 19519623 343057703 /nfs/dbraw/zinc/05/77/03/343057703.db2.gz HWWVYDNMIAEGFM-MRVPVSSYSA-N 0 3 170.256 0.592 50 0 ACAAHN CCCNC(=O)C(C)(C)N 19672317 343058197 /nfs/dbraw/zinc/05/81/97/343058197.db2.gz DTYLXSNQBWYMTN-UHFFFAOYSA-N 0 3 144.218 0.250 50 0 in-vitro ACAAHN C[C@H]1CCCN(C(=O)[C@H](C)N)C1 19475146 343055657 /nfs/dbraw/zinc/05/56/57/343055657.db2.gz RHRGYSCEYCBJMG-YUMQZZPRSA-N 0 3 170.256 0.592 50 0 ACAAHN CNCC(=O)N1CCCC[C@@H]1C 19486712 343056042 /nfs/dbraw/zinc/05/60/42/343056042.db2.gz ZIBDYZPPTTYORP-QMMMGPOBSA-N 0 3 170.256 0.607 50 0 ACAAHN CN(C)C(=O)[C@@H](N)Cc1ccccc1 19476404 343056045 /nfs/dbraw/zinc/05/60/45/343056045.db2.gz BXCGVAOWUFKCRN-JTQLQIEISA-N 0 3 192.262 0.645 50 0 in-vitro ACAAHN CNCC(=O)N1CCC[C@H](C)C1 19476309 343056048 /nfs/dbraw/zinc/05/60/48/343056048.db2.gz RCSTXUPIAHXWGB-QMMMGPOBSA-N 0 3 170.256 0.464 50 0 ACAAHN CC[C@H](C)NC(=O)[C@@H](N)C(C)C 19478752 343056057 /nfs/dbraw/zinc/05/60/57/343056057.db2.gz PJSLBNWKRDGEAM-YUMQZZPRSA-N 0 3 172.272 0.884 50 0 ACAAHN CC(C)[C@@H](N)C(=O)NCc1ccco1 19513275 343057265 /nfs/dbraw/zinc/05/72/65/343057265.db2.gz HFPQKDXEWFLZOA-SECBINFHSA-N 0 3 196.250 0.879 50 0 ACAAHN Cc1ccncc1CN 20357681 343072038 /nfs/dbraw/zinc/07/20/38/343072038.db2.gz VLIQJGACTLGWCQ-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN Cc1nc(CN)c[nH]1 20441502 343073552 /nfs/dbraw/zinc/07/35/52/343073552.db2.gz CVGDNOXAJIGIFQ-UHFFFAOYSA-N 0 3 111.148 0.177 50 0 ACAAHN C[C@H](N)c1cncnc1 20441652 343073573 /nfs/dbraw/zinc/07/35/73/343073573.db2.gz GWCPZMRPJBYIFM-YFKPBYRVSA-N 0 3 123.159 0.496 50 0 in-vitro ACAAHN CN1CCN([C@H]2CCC[C@H]2O)CC1 22936010 343082981 /nfs/dbraw/zinc/08/29/81/343082981.db2.gz QKAMIGVRCHNECO-VHSXEESVSA-N 0 3 184.283 0.147 50 0 in-vitro ACAAHN CN(C)[C@H](CN)c1cccnc1 23363454 343083420 /nfs/dbraw/zinc/08/34/20/343083420.db2.gz PEQPPVGTDBKQPE-SECBINFHSA-N 0 3 165.240 0.643 50 0 in-vitro ACAAHN C[C@@]1(C2CC2)COCCN1 23789582 343083937 /nfs/dbraw/zinc/08/39/37/343083937.db2.gz JYWQUNJJKAOYAR-QMMMGPOBSA-N 0 3 141.214 0.775 50 0 ACAAHN C[C@]1(C2CC2)COCCN1 23789584 343084016 /nfs/dbraw/zinc/08/40/16/343084016.db2.gz JYWQUNJJKAOYAR-MRVPVSSYSA-N 0 3 141.214 0.775 50 0 ACAAHN C[C@H]1CNCC(C)(C)O1 32005362 343095155 /nfs/dbraw/zinc/09/51/55/343095155.db2.gz OQUWOWHKASMPNF-LURJTMIESA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CCc1cc(CN)[nH]n1 26547201 343090446 /nfs/dbraw/zinc/09/04/46/343090446.db2.gz QBUQWOXNOUFIGB-UHFFFAOYSA-N 0 3 125.175 0.431 50 0 in-vitro ACAAHN CCc1cc(CN)n[nH]1 26547201 343090447 /nfs/dbraw/zinc/09/04/47/343090447.db2.gz QBUQWOXNOUFIGB-UHFFFAOYSA-N 0 3 125.175 0.431 50 0 in-vitro ACAAHN CN(C)CCc1cnc(N)s1 26972615 343090817 /nfs/dbraw/zinc/09/08/17/343090817.db2.gz SNJSEBXVQAYSBI-UHFFFAOYSA-N 0 3 171.269 0.829 50 0 ACAAHN CC(C)NC(=O)CN1CCCC1 32642352 343103052 /nfs/dbraw/zinc/10/30/52/343103052.db2.gz VZKYFJQZMLDYED-UHFFFAOYSA-N 0 3 170.256 0.607 50 0 ACAAHN CC1CCN([C@@H](C)C(N)=O)CC1 32023543 343097173 /nfs/dbraw/zinc/09/71/73/343097173.db2.gz HUBXBOUOLUITDJ-QMMMGPOBSA-N 0 3 170.256 0.592 50 0 ACAAHN CC1=NO[C@](C)(CN)C1 33414647 343104585 /nfs/dbraw/zinc/10/45/85/343104585.db2.gz GDFCBGWOVRCZAD-LURJTMIESA-N 0 3 128.175 0.500 50 0 ACAAHN Cc1ccc([C@H](N)CN)o1 35677098 343136504 /nfs/dbraw/zinc/13/65/04/343136504.db2.gz HVRFFLOYIZGOTK-ZCFIWIBFSA-N 0 3 140.186 0.547 50 0 in-vitro ACAAHN CC[C@@H]1CCCCN1C(=O)CNC 37022410 343157376 /nfs/dbraw/zinc/15/73/76/343157376.db2.gz SBCVYJRPZBKSQP-SECBINFHSA-N 0 3 184.283 0.997 50 0 ACAAHN C[C@](N)(CO)c1cccc(O)c1 38124575 343185174 /nfs/dbraw/zinc/18/51/74/343185174.db2.gz NDGQNHQZSMXHET-VIFPVBQESA-N 0 3 167.208 0.558 50 0 in-vitro ACAAHN Cc1cccc([C@H](N)CO)c1 38124648 343185264 /nfs/dbraw/zinc/18/52/64/343185264.db2.gz RJJLTGSKFNJQCZ-SECBINFHSA-N 0 3 151.209 0.987 50 0 ACAAHN CC1=NN=C(N2CCNCC2)SC1 38478392 343188634 /nfs/dbraw/zinc/18/86/34/343188634.db2.gz UMFZOJLAVOSHQH-UHFFFAOYSA-N 0 3 198.295 0.370 50 0 ACAAHN CN(CCO)c1ccncc1 38809999 343190697 /nfs/dbraw/zinc/19/06/97/343190697.db2.gz KEWPEFNJPOHWTD-UHFFFAOYSA-N 0 3 152.197 0.510 50 0 ACAAHN C[C@H]1CC(=O)C[C@H](C)N1 40539471 343220257 /nfs/dbraw/zinc/22/02/57/343220257.db2.gz LVYOYMNCAWSORG-WDSKDSINSA-N 0 3 127.187 0.716 50 0 in-vitro ACAAHN CN(C)c1ccnc(CO)c1 40864845 343223610 /nfs/dbraw/zinc/22/36/10/343223610.db2.gz MUWKOLJQHBWLBI-UHFFFAOYSA-N 0 3 152.197 0.640 50 0 ACAAHN CNC(=O)CN1C[C@@H](C)C[C@@H](C)C1 41363030 343233319 /nfs/dbraw/zinc/23/33/19/343233319.db2.gz OQDNVVQCKWELKM-DTORHVGOSA-N 0 3 184.283 0.710 50 0 ACAAHN CC(C)[C@@H](N)c1nc[nH]n1 42040911 343237516 /nfs/dbraw/zinc/23/75/16/343237516.db2.gz JNAWOXFYVZVZJF-RXMQYKEDSA-N 0 3 140.190 0.461 50 0 in-vitro ACAAHN CC(C)[C@@H](N)c1nnc[nH]1 42040911 343237518 /nfs/dbraw/zinc/23/75/18/343237518.db2.gz JNAWOXFYVZVZJF-RXMQYKEDSA-N 0 3 140.190 0.461 50 0 in-vitro ACAAHN CC(C)OC1CNC1 42770160 343249498 /nfs/dbraw/zinc/24/94/98/343249498.db2.gz QQOPXZDLCMWTIO-UHFFFAOYSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN CC(C)c1nc([C@H]2CNCCO2)n[nH]1 43705455 343259568 /nfs/dbraw/zinc/25/95/68/343259568.db2.gz LHFXYMDEEGINSH-SSDOTTSWSA-N 0 3 196.254 0.589 50 0 in-vitro ACAAHN CC(C)c1nnc([C@H]2CNCCO2)[nH]1 43705455 343259570 /nfs/dbraw/zinc/25/95/70/343259570.db2.gz LHFXYMDEEGINSH-SSDOTTSWSA-N 0 3 196.254 0.589 50 0 in-vitro ACAAHN CC(C)c1n[nH]c([C@H]2CNCCO2)n1 43705455 343259572 /nfs/dbraw/zinc/25/95/72/343259572.db2.gz LHFXYMDEEGINSH-SSDOTTSWSA-N 0 3 196.254 0.589 50 0 in-vitro ACAAHN CC[C@@]1(C)CNCCO1 47845181 343273176 /nfs/dbraw/zinc/27/31/76/343273176.db2.gz DMUXSRMSHNYAGZ-ZETCQYMHSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN Cc1nnc([C@@H]2CCC[NH2+]2)[n-]1 48630552 343275274 /nfs/dbraw/zinc/27/52/74/343275274.db2.gz NYWMQSMKGVCQED-LURJTMIESA-N 0 3 152.201 0.538 50 0 in-vitro ACAAHN CNCC(C)(C)S(C)(=O)=O 53737701 343315494 /nfs/dbraw/zinc/31/54/94/343315494.db2.gz LSLLJIVCOBRODQ-UHFFFAOYSA-N 0 3 165.258 0.029 50 0 in-vitro ACAAHN CN(C)CCn1nccc1N 54433551 343323756 /nfs/dbraw/zinc/32/37/56/343323756.db2.gz CTYVRRJZIOJNGY-UHFFFAOYSA-N 0 3 154.217 0.027 50 0 in-vitro ACAAHN CN(CC(N)=O)CC1CCCCC1 55351691 343336131 /nfs/dbraw/zinc/33/61/31/343336131.db2.gz BIFSRTZSTDIANU-UHFFFAOYSA-N 0 3 184.283 0.984 50 0 ACAAHN CN(C)C(=O)[C@@H](CN)c1ccccc1 61610965 343357985 /nfs/dbraw/zinc/35/79/85/343357985.db2.gz JVBUGQVYMKHASD-JTQLQIEISA-N 0 3 192.262 0.817 50 0 in-vitro ACAAHN Cc1cc(N2CCNCC2)n[nH]1 60609089 343353798 /nfs/dbraw/zinc/35/37/98/343353798.db2.gz MEWCPBOFWYJTNM-UHFFFAOYSA-N 0 3 166.228 0.128 50 0 ACAAHN Nc1ccnc([C@H]2CCCN2)n1 70628864 343508206 /nfs/dbraw/zinc/50/82/06/343508206.db2.gz UGEJULLEHOXYPW-ZCFIWIBFSA-N 0 3 164.212 0.483 50 0 ACAAHN Nc1ccnc([C@@H]2CCCN2)n1 70628863 343508318 /nfs/dbraw/zinc/50/83/18/343508318.db2.gz UGEJULLEHOXYPW-LURJTMIESA-N 0 3 164.212 0.483 50 0 ACAAHN Cc1ccc([C@@](C)(O)CN)o1 71372343 343552583 /nfs/dbraw/zinc/55/25/83/343552583.db2.gz KWVBLNLMSMEPMJ-QMMMGPOBSA-N 0 3 155.197 0.754 50 0 in-vitro ACAAHN CC1(C)NCCc2nc[nH]c21 71478809 343553506 /nfs/dbraw/zinc/55/35/06/343553506.db2.gz ABLIGOLVLVMYKT-UHFFFAOYSA-N 0 3 151.213 0.791 50 0 in-vitro ACAAHN COc1cc([C@@H](N)CO)ccn1 75085405 343575585 /nfs/dbraw/zinc/57/55/85/343575585.db2.gz AHCHLOHTGRFVDW-ZETCQYMHSA-N 0 3 168.196 0.082 50 0 ACAAHN COc1cc([C@H](N)CO)ccn1 75085403 343575587 /nfs/dbraw/zinc/57/55/87/343575587.db2.gz AHCHLOHTGRFVDW-SSDOTTSWSA-N 0 3 168.196 0.082 50 0 ACAAHN C[C@H]1NCCOC1(C)C 78210683 343582381 /nfs/dbraw/zinc/58/23/81/343582381.db2.gz UOIGEGHPYLYHLR-ZCFIWIBFSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN Cc1n[nH]c(CN)c1C 82522251 343605883 /nfs/dbraw/zinc/60/58/83/343605883.db2.gz KWIVLMWFSGZLFF-UHFFFAOYSA-N 0 3 125.175 0.485 50 0 ACAAHN CC(C)Cn1cnc(CN)c1 82522470 343605925 /nfs/dbraw/zinc/60/59/25/343605925.db2.gz WKIYOFBHNXJICB-UHFFFAOYSA-N 0 3 153.229 0.998 50 0 ACAAHN CCCC1(O)CNC1 84327112 343634107 /nfs/dbraw/zinc/63/41/07/343634107.db2.gz OGBGHDPRXMVWSD-UHFFFAOYSA-N 0 3 115.176 0.121 50 0 ACAAHN C[C@H]1OCC[C@@H]1NCc1ccnn1C 95431680 343683809 /nfs/dbraw/zinc/68/38/09/343683809.db2.gz DCKMTJMDQQJKPF-SCZZXKLOSA-N 0 3 195.266 0.687 50 0 ACAAHN NCc1cccc2c1CNC2=O 95726812 343686043 /nfs/dbraw/zinc/68/60/43/343686043.db2.gz GDTBWQKTARSTEI-UHFFFAOYSA-N 0 3 162.192 0.389 50 0 ACAAHN CN(C)Cc1ncn2c1CNCCC2 96259210 343694853 /nfs/dbraw/zinc/69/48/53/343694853.db2.gz BKSJPSVERRSLKO-UHFFFAOYSA-N 0 3 194.282 0.438 50 0 ACAAHN C1CC(COC2CNC2)C1 20831733 166083362 /nfs/dbraw/zinc/08/33/62/166083362.db2.gz XMBUSTVGQRGXFA-UHFFFAOYSA-N 0 3 141.214 0.775 50 0 ACAAHN C1CC(NC2COC2)CCO1 82488075 166083680 /nfs/dbraw/zinc/08/36/80/166083680.db2.gz VLTVCFSSRRWWPW-UHFFFAOYSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C1CC(NC2COC2)C1 82488631 166084214 /nfs/dbraw/zinc/08/42/14/166084214.db2.gz LVIXCAQDKFMQAB-UHFFFAOYSA-N 0 3 127.187 0.527 50 0 ACAAHN C1CC1CNC1COC1 76571523 166084789 /nfs/dbraw/zinc/08/47/89/166084789.db2.gz MATAUEWTEPTZDV-UHFFFAOYSA-N 0 3 127.187 0.385 50 0 ACAAHN C1CC([C@@H]2COCCN2)C1 23890656 166084910 /nfs/dbraw/zinc/08/49/10/166084910.db2.gz PWMXMPNANXOTLP-QMMMGPOBSA-N 0 3 141.214 0.775 50 0 in-vitro ACAAHN C1CC2(C1)CNCCO2 76571754 166084992 /nfs/dbraw/zinc/08/49/92/166084992.db2.gz AAZVXZWIZSYZLN-UHFFFAOYSA-N 0 3 127.187 0.529 50 0 in-vitro ACAAHN C1CC([C@H]2COCCN2)C1 23890659 166085067 /nfs/dbraw/zinc/08/50/67/166085067.db2.gz PWMXMPNANXOTLP-MRVPVSSYSA-N 0 3 141.214 0.775 50 0 in-vitro ACAAHN C1CC1NC1COC1 16083058 166085285 /nfs/dbraw/zinc/08/52/85/166085285.db2.gz WRHIQBUDVKMWPJ-UHFFFAOYSA-N 0 3 113.160 0.137 50 0 in-vitro ACAAHN C1CC([C@H]2CNCCO2)C1 23890675 166085928 /nfs/dbraw/zinc/08/59/28/166085928.db2.gz YTPPDLPMYCHVGL-MRVPVSSYSA-N 0 3 141.214 0.775 50 0 in-vitro ACAAHN C1CC([C@@H]2CNCCO2)C1 23890673 166086275 /nfs/dbraw/zinc/08/62/75/166086275.db2.gz YTPPDLPMYCHVGL-QMMMGPOBSA-N 0 3 141.214 0.775 50 0 in-vitro ACAAHN C1CC2(C1)COCCN2 82164305 166086347 /nfs/dbraw/zinc/08/63/47/166086347.db2.gz QJWGZYJFBDSKHF-UHFFFAOYSA-N 0 3 127.187 0.529 50 0 in-vitro ACAAHN C1CC1COC1CNC1 42769723 166086400 /nfs/dbraw/zinc/08/64/00/166086400.db2.gz YNIGCEJFTCIFBV-UHFFFAOYSA-N 0 3 127.187 0.385 50 0 ACAAHN C1CCC2(C1)COCCN2 11950284 166088799 /nfs/dbraw/zinc/08/87/99/166088799.db2.gz BEAXLFRGOMHRHG-UHFFFAOYSA-N 0 3 141.214 0.919 50 0 in-vitro ACAAHN C1CCC2(CNC2)OC1 82048394 166089683 /nfs/dbraw/zinc/08/96/83/166089683.db2.gz SBULNORPQJCVIL-UHFFFAOYSA-N 0 3 127.187 0.529 50 0 in-vitro ACAAHN C1CCC2(C1)CNCCO2 19090725 166089953 /nfs/dbraw/zinc/08/99/53/166089953.db2.gz FTGUMOQCPJEKOR-UHFFFAOYSA-N 0 3 141.214 0.919 50 0 in-vitro ACAAHN C1CCC2(COC2)NC1 45028306 166090150 /nfs/dbraw/zinc/09/01/50/166090150.db2.gz FNTBEHJVXDDFRG-UHFFFAOYSA-N 0 3 127.187 0.529 50 0 in-vitro ACAAHN C1CC[C@H]2OCCN[C@H]2C1 6658110 166093135 /nfs/dbraw/zinc/09/31/35/166093135.db2.gz AGYZKRGPZJEWPN-JGVFFNPUSA-N 0 3 141.214 0.917 50 0 ACAAHN C1CC[C@H]2NCCO[C@H]2C1 6658109 166093153 /nfs/dbraw/zinc/09/31/53/166093153.db2.gz AGYZKRGPZJEWPN-SFYZADRCSA-N 0 3 141.214 0.917 50 0 ACAAHN C1CC[C@H]2OCCN[C@@H]2C1 6658108 166093907 /nfs/dbraw/zinc/09/39/07/166093907.db2.gz AGYZKRGPZJEWPN-HTQZYQBOSA-N 0 3 141.214 0.917 50 0 ACAAHN C1CC[C@@H]2OCCN[C@H]2C1 6658111 166094847 /nfs/dbraw/zinc/09/48/47/166094847.db2.gz AGYZKRGPZJEWPN-YUMQZZPRSA-N 0 3 141.214 0.917 50 0 ACAAHN C1CO[C@@H](COC2CNC2)C1 42769821 166099194 /nfs/dbraw/zinc/09/91/94/166099194.db2.gz ZCCSMDFZRIFWOH-SSDOTTSWSA-N 0 3 157.213 0.154 50 0 ACAAHN C1COC[C@@H](C2CCOCC2)N1 82855568 166099212 /nfs/dbraw/zinc/09/92/12/166099212.db2.gz IBIZDOPRLFKJHM-VIFPVBQESA-N 0 3 171.240 0.401 50 0 ACAAHN C1CO[C@@H]([C@H]2CNCCO2)C1 74942007 166099508 /nfs/dbraw/zinc/09/95/08/166099508.db2.gz CVLNFOCRCHIYQR-HTQZYQBOSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C1COC[C@H]([C@@H]2COCCN2)C1 82855563 166099586 /nfs/dbraw/zinc/09/95/86/166099586.db2.gz ISMQUSICMNLNJH-BDAKNGLRSA-N 0 3 171.240 0.401 50 0 ACAAHN C1CO[C@@H](C2CC2)CN1 57218945 166099717 /nfs/dbraw/zinc/09/97/17/166099717.db2.gz VOJNVOZYKCIITR-SSDOTTSWSA-N 0 3 127.187 0.385 50 0 in-vitro ACAAHN C1CO[C@@H]([C@@H]2CCOC2)CN1 78675946 166099983 /nfs/dbraw/zinc/09/99/83/166099983.db2.gz BEUPSCFYDZHSSC-HTQZYQBOSA-N 0 3 157.213 0.011 50 0 ACAAHN C1CO[C@H](C2CC2)CN1 57218944 166100078 /nfs/dbraw/zinc/10/00/78/166100078.db2.gz VOJNVOZYKCIITR-ZETCQYMHSA-N 0 3 127.187 0.385 50 0 in-vitro ACAAHN C1CO[C@@H](COCC2CC2)CN1 70649758 166100163 /nfs/dbraw/zinc/10/01/63/166100163.db2.gz FZEGBLLPXDHZKA-SECBINFHSA-N 0 3 171.240 0.401 50 0 in-vitro ACAAHN C1CO[C@@H]([C@@H]2CNCCO2)C1 74942003 166100182 /nfs/dbraw/zinc/10/01/82/166100182.db2.gz CVLNFOCRCHIYQR-SFYZADRCSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C1COCC2(CC2)N1 83428580 166100211 /nfs/dbraw/zinc/10/02/11/166100211.db2.gz UPJCBQLITBUPMD-UHFFFAOYSA-N 0 3 113.160 0.139 50 0 ACAAHN C1CO[C@@H](CC2CC2)CN1 18855557 166100369 /nfs/dbraw/zinc/10/03/69/166100369.db2.gz IQCFSGDJEXIASE-QMMMGPOBSA-N 0 3 141.214 0.775 50 0 ACAAHN C1CO[C@H](COCC2CC2)CN1 70649757 166100427 /nfs/dbraw/zinc/10/04/27/166100427.db2.gz FZEGBLLPXDHZKA-VIFPVBQESA-N 0 3 171.240 0.401 50 0 in-vitro ACAAHN C1COC[C@@]2(C1)CNCCO2 82405950 166100549 /nfs/dbraw/zinc/10/05/49/166100549.db2.gz VLZUSDJYVDSYJG-MRVPVSSYSA-N 0 3 157.213 0.155 50 0 in-vitro ACAAHN C1COC[C@@H](CC2CC2)N1 18855537 166100587 /nfs/dbraw/zinc/10/05/87/166100587.db2.gz PMRUVUSSJRXOGM-MRVPVSSYSA-N 0 3 141.214 0.775 50 0 ACAAHN C1COC[C@H](CC2CC2)N1 18855539 166100593 /nfs/dbraw/zinc/10/05/93/166100593.db2.gz PMRUVUSSJRXOGM-QMMMGPOBSA-N 0 3 141.214 0.775 50 0 ACAAHN C1CO[C@@H](C2CCOCC2)CN1 82855567 166100714 /nfs/dbraw/zinc/10/07/14/166100714.db2.gz LFAISQIGFHWQKY-SECBINFHSA-N 0 3 171.240 0.401 50 0 ACAAHN C1CO[C@@H]([C@H]2CCOC2)CN1 78675948 166100797 /nfs/dbraw/zinc/10/07/97/166100797.db2.gz BEUPSCFYDZHSSC-JGVFFNPUSA-N 0 3 157.213 0.011 50 0 ACAAHN C1CO[C@H](COC2CNC2)C1 42769825 166101100 /nfs/dbraw/zinc/10/11/00/166101100.db2.gz ZCCSMDFZRIFWOH-ZETCQYMHSA-N 0 3 157.213 0.154 50 0 ACAAHN C1COC[C@H]([C@H]2COCCN2)C1 82855565 166101124 /nfs/dbraw/zinc/10/11/24/166101124.db2.gz ISMQUSICMNLNJH-RKDXNWHRSA-N 0 3 171.240 0.401 50 0 ACAAHN C1COC[C@H](C2CC2)N1 71495207 166101218 /nfs/dbraw/zinc/10/12/18/166101218.db2.gz KLFPQNHKRHERBF-SSDOTTSWSA-N 0 3 127.187 0.385 50 0 ACAAHN C1COC[C@@H]([C@@H]2COCCN2)C1 82855562 166101528 /nfs/dbraw/zinc/10/15/28/166101528.db2.gz ISMQUSICMNLNJH-IUCAKERBSA-N 0 3 171.240 0.401 50 0 ACAAHN C1CO[C@H](C2CCOCC2)CN1 82855566 166101574 /nfs/dbraw/zinc/10/15/74/166101574.db2.gz LFAISQIGFHWQKY-VIFPVBQESA-N 0 3 171.240 0.401 50 0 ACAAHN C1CO[C@H](CC2CC2)CN1 18855559 166101739 /nfs/dbraw/zinc/10/17/39/166101739.db2.gz IQCFSGDJEXIASE-MRVPVSSYSA-N 0 3 141.214 0.775 50 0 ACAAHN C1COC[C@@H](C2CC2)N1 71495206 166101864 /nfs/dbraw/zinc/10/18/64/166101864.db2.gz KLFPQNHKRHERBF-ZETCQYMHSA-N 0 3 127.187 0.385 50 0 ACAAHN C1COC[C@]2(C1)CNCCO2 82405951 166101929 /nfs/dbraw/zinc/10/19/29/166101929.db2.gz VLZUSDJYVDSYJG-QMMMGPOBSA-N 0 3 157.213 0.155 50 0 in-vitro ACAAHN C1COC[C@H](C2CCOCC2)N1 82855569 166101948 /nfs/dbraw/zinc/10/19/48/166101948.db2.gz IBIZDOPRLFKJHM-SECBINFHSA-N 0 3 171.240 0.401 50 0 ACAAHN C1COC[C@@H]([C@H]2COCCN2)C1 82855564 166101974 /nfs/dbraw/zinc/10/19/74/166101974.db2.gz ISMQUSICMNLNJH-DTWKUNHWSA-N 0 3 171.240 0.401 50 0 ACAAHN C1C[C@@H]2CNC[C@H]1O2 20446323 166102279 /nfs/dbraw/zinc/10/22/79/166102279.db2.gz POOPWPIOIMBTOH-OLQVQODUSA-N 0 3 113.160 0.137 50 0 ACAAHN C1CSCN1 1584141 166102568 /nfs/dbraw/zinc/10/25/68/166102568.db2.gz OGYGFUAIIOPWQD-UHFFFAOYSA-N 0 3 89.163 0.280 50 0 in-vitro,metabolite ACAAHN C1CO[C@H]([C@@H]2CCOC2)CN1 78675939 166102768 /nfs/dbraw/zinc/10/27/68/166102768.db2.gz BEUPSCFYDZHSSC-SFYZADRCSA-N 0 3 157.213 0.011 50 0 ACAAHN C1CO[C@H]([C@H]2CNCCO2)C1 74942009 166103261 /nfs/dbraw/zinc/10/32/61/166103261.db2.gz CVLNFOCRCHIYQR-JGVFFNPUSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C1CSC2(CCOCC2)N1 43827732 166103277 /nfs/dbraw/zinc/10/32/77/166103277.db2.gz LXVAJEMCPLGMBD-UHFFFAOYSA-N 0 3 159.254 0.830 50 0 ACAAHN C1CO[C@H]([C@@H]2CNCCO2)C1 74942006 166103727 /nfs/dbraw/zinc/10/37/27/166103727.db2.gz CVLNFOCRCHIYQR-YUMQZZPRSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C1CO[C@H]([C@H]2CCOC2)CN1 78675942 166104663 /nfs/dbraw/zinc/10/46/63/166104663.db2.gz BEUPSCFYDZHSSC-YUMQZZPRSA-N 0 3 157.213 0.011 50 0 ACAAHN C1C[C@@H]2OCCN[C@@H]2C1 20262967 166106017 /nfs/dbraw/zinc/10/60/17/166106017.db2.gz FVHPPCBSLJVBQR-RQJHMYQMSA-N 0 3 127.187 0.527 50 0 in-vitro ACAAHN C1C[C@@H]2NCCO[C@H]2C1 20262965 166106423 /nfs/dbraw/zinc/10/64/23/166106423.db2.gz FVHPPCBSLJVBQR-BQBZGAKWSA-N 0 3 127.187 0.527 50 0 in-vitro ACAAHN C1C[C@H]2CNC[C@@H](C1)O2 68577081 166107050 /nfs/dbraw/zinc/10/70/50/166107050.db2.gz GUDDYFAFCAXQLA-KNVOCYPGSA-N 0 3 127.187 0.527 50 0 ACAAHN C1C[C@@H]2NCCO[C@@H]2C1 20262961 166107498 /nfs/dbraw/zinc/10/74/98/166107498.db2.gz FVHPPCBSLJVBQR-NKWVEPMBSA-N 0 3 127.187 0.527 50 0 in-vitro ACAAHN C1C[C@H]2COC[C@@H](C1)N2 20418218 166108666 /nfs/dbraw/zinc/10/86/66/166108666.db2.gz DVVZRIIREIUXSR-KNVOCYPGSA-N 0 3 127.187 0.527 50 0 in-vitro ACAAHN C1Cc2[nH]nc(C3CC3)c2CN1 21953421 166109339 /nfs/dbraw/zinc/10/93/39/166109339.db2.gz QFSDVWUHQCGZAF-UHFFFAOYSA-N 0 3 163.224 0.933 50 0 in-vitro ACAAHN C1Cc2n[nH]c(C3CC3)c2CN1 21953421 166109341 /nfs/dbraw/zinc/10/93/41/166109341.db2.gz QFSDVWUHQCGZAF-UHFFFAOYSA-N 0 3 163.224 0.933 50 0 in-vitro ACAAHN C1C[C@H]2CN[C@@H]1CO2 95743226 166109782 /nfs/dbraw/zinc/10/97/82/166109782.db2.gz JNYWVERKQKRXSL-WDSKDSINSA-N 0 3 113.160 0.137 50 0 ACAAHN C1C[C@H]2NCCO[C@@H]2C1 20262963 166110060 /nfs/dbraw/zinc/11/00/60/166110060.db2.gz FVHPPCBSLJVBQR-RNFRBKRXSA-N 0 3 127.187 0.527 50 0 in-vitro ACAAHN C=CC(=O)NC1CCN(C2CC2)CC1 37012464 166153979 /nfs/dbraw/zinc/15/39/79/166153979.db2.gz ZCSXUQJSNHPEES-UHFFFAOYSA-N 0 3 194.278 0.915 50 0 ACAAHN C=CC(=O)N1[C@H](C)CNC[C@H]1C 68912985 166154437 /nfs/dbraw/zinc/15/44/37/166154437.db2.gz KLXYCEOTJLBSHY-HTQZYQBOSA-N 0 3 168.240 0.381 50 0 ACAAHN C=CC(=O)N1[C@@H](C)CNC[C@H]1C 68912978 166155137 /nfs/dbraw/zinc/15/51/37/166155137.db2.gz KLXYCEOTJLBSHY-OCAPTIKFSA-N 0 3 168.240 0.381 50 0 ACAAHN C=CC(=O)N1[C@@H](C)CNC[C@@H]1C 68912981 166155156 /nfs/dbraw/zinc/15/51/56/166155156.db2.gz KLXYCEOTJLBSHY-YUMQZZPRSA-N 0 3 168.240 0.381 50 0 ACAAHN C=CC(=O)OCCN(C)C 1577266 166158706 /nfs/dbraw/zinc/15/87/06/166158706.db2.gz DPBJAVGHACCNRL-UHFFFAOYSA-N 0 3 143.186 0.277 50 0 ACAAHN C=COCCN(C)C 1605900 166211558 /nfs/dbraw/zinc/21/15/58/166211558.db2.gz JWCDUUFOAZFFMX-UHFFFAOYSA-N 0 3 115.176 0.708 50 0 in-vitro ACAAHN CC(=O)C1(N)CCCC1 6667883 166234493 /nfs/dbraw/zinc/23/44/93/166234493.db2.gz CRIKMINAHWLNMK-UHFFFAOYSA-N 0 3 127.187 0.847 50 0 ACAAHN CC(=O)C(C)(C)N 4343299 166235768 /nfs/dbraw/zinc/23/57/68/166235768.db2.gz KNDSDAUZINPACQ-UHFFFAOYSA-N 0 3 101.149 0.313 50 0 in-vitro ACAAHN CC(=O)C1CCN(C)CC1 5601891 166237248 /nfs/dbraw/zinc/23/72/48/166237248.db2.gz OOMMIHGVMHRTMK-UHFFFAOYSA-N 0 3 141.214 0.917 50 0 ACAAHN CC(=O)CCN(C)C 5291077 166242109 /nfs/dbraw/zinc/24/21/09/166242109.db2.gz WQVAMFRPCWXWSS-UHFFFAOYSA-N 0 3 115.176 0.527 50 0 in-vitro ACAAHN CC(=O)CNC(C)C 38893044 166243909 /nfs/dbraw/zinc/24/39/09/166243909.db2.gz YLSKXOORRICBCF-UHFFFAOYSA-N 0 3 115.176 0.573 50 0 ACAAHN CC(=O)CN1CCCC1 34743443 166244022 /nfs/dbraw/zinc/24/40/22/166244022.db2.gz YZZYFRBPGIXHPD-UHFFFAOYSA-N 0 3 127.187 0.671 50 0 endogenous,in-man ACAAHN CC(=O)CN(C)C(C)C 19092888 166244044 /nfs/dbraw/zinc/24/40/44/166244044.db2.gz BGXAPQICWMWHNG-UHFFFAOYSA-N 0 3 129.203 0.916 50 0 in-vitro ACAAHN CC(=O)N1CCNC(C)(C)C1 62566312 166261882 /nfs/dbraw/zinc/26/18/82/166261882.db2.gz XVWBIXSBHLGBBA-UHFFFAOYSA-N 0 3 156.229 0.217 50 0 in-vitro ACAAHN CC(=O)N1[C@H](C)CNC[C@H]1C 39070240 166266260 /nfs/dbraw/zinc/26/62/60/166266260.db2.gz GMIYNBYIVKBBTO-RNFRBKRXSA-N 0 3 156.229 0.215 50 0 ACAAHN CC(=O)N1[C@@H](C)CNC[C@@H]1C 39070238 166267353 /nfs/dbraw/zinc/26/73/53/166267353.db2.gz GMIYNBYIVKBBTO-BQBZGAKWSA-N 0 3 156.229 0.215 50 0 ACAAHN CC(=O)N1[C@@H](C)CNC[C@H]1C 39070236 166267496 /nfs/dbraw/zinc/26/74/96/166267496.db2.gz GMIYNBYIVKBBTO-KNVOCYPGSA-N 0 3 156.229 0.215 50 0 ACAAHN CC(=O)NCCNCc1ccsc1 20148768 166272779 /nfs/dbraw/zinc/27/27/79/166272779.db2.gz AHBVDYRMZJHFOR-UHFFFAOYSA-N 0 3 198.291 0.974 50 0 ACAAHN CC(=O)NCCN1CCCC1 70225001 166273343 /nfs/dbraw/zinc/27/33/43/166273343.db2.gz TYSAXPAUNHTCBB-UHFFFAOYSA-N 0 3 156.229 0.218 50 0 ACAAHN CC(=O)NCc1nc(CN)cs1 83341066 166277161 /nfs/dbraw/zinc/27/71/61/166277161.db2.gz SMZNDEOWOOOKTC-UHFFFAOYSA-N 0 3 185.252 0.238 50 0 ACAAHN CC(=O)Nc1ccc(CN)cn1 51952618 166284674 /nfs/dbraw/zinc/28/46/74/166284674.db2.gz URQYQEXXCUXLPM-UHFFFAOYSA-N 0 3 165.196 0.499 50 0 in-vitro ACAAHN CC(=O)O[C@H](C)CN(C)C 393638 166289886 /nfs/dbraw/zinc/28/98/86/166289886.db2.gz UNAHOIFQEOHOMU-ZCFIWIBFSA-N 0 3 145.202 0.500 50 0 in-vitro ACAAHN CC(=O)O[C@@H](C)CN(C)C 393637 166290363 /nfs/dbraw/zinc/29/03/63/166290363.db2.gz UNAHOIFQEOHOMU-LURJTMIESA-N 0 3 145.202 0.500 50 0 in-vitro ACAAHN CC(=O)SCCN 1529688 166294891 /nfs/dbraw/zinc/29/48/91/166294891.db2.gz YBWLIIDAKFNRBL-UHFFFAOYSA-N 0 3 119.189 0.225 50 0 in-vitro ACAAHN CC(=O)SC1CNC1 95627654 166296439 /nfs/dbraw/zinc/29/64/39/166296439.db2.gz MSDPQMLGLORYHQ-UHFFFAOYSA-N 0 3 131.200 0.238 50 0 ACAAHN CC(=O)[C@@H]1CCCCN1 22015038 166300237 /nfs/dbraw/zinc/30/02/37/166300237.db2.gz SHTKZOSFNVMLJZ-ZETCQYMHSA-N 0 3 127.187 0.718 50 0 in-vitro ACAAHN CC(=O)[C@@H]1CN(C)CC[C@]1(C)O 100351931 166301225 /nfs/dbraw/zinc/30/12/25/166301225.db2.gz OOSYAXKYAOWSCZ-IUCAKERBSA-N 0 3 171.240 0.278 50 0 in-vitro ACAAHN CC(=O)[C@@H]1CCCN(C)C1 37208354 166301397 /nfs/dbraw/zinc/30/13/97/166301397.db2.gz JSIDVBVMOLHBID-MRVPVSSYSA-N 0 3 141.214 0.917 50 0 in-vitro ACAAHN CC(=O)[C@@H]1NCCC[C@H]1C 72233186 166304651 /nfs/dbraw/zinc/30/46/51/166304651.db2.gz QVRPZVLGVSNFDF-HTRCEHHLSA-N 0 3 141.214 0.964 50 0 ACAAHN CC(=O)[C@@H]1NCCC[C@@H]1C 72233187 166304840 /nfs/dbraw/zinc/30/48/40/166304840.db2.gz QVRPZVLGVSNFDF-POYBYMJQSA-N 0 3 141.214 0.964 50 0 ACAAHN CC(=O)[C@H]1CN(C)CC[C@@]1(C)O 195129 166308442 /nfs/dbraw/zinc/30/84/42/166308442.db2.gz OOSYAXKYAOWSCZ-RKDXNWHRSA-N 0 3 171.240 0.278 50 0 in-vitro ACAAHN CC(=O)[C@H]1CCCN(C)C1 37208355 166309137 /nfs/dbraw/zinc/30/91/37/166309137.db2.gz JSIDVBVMOLHBID-QMMMGPOBSA-N 0 3 141.214 0.917 50 0 in-vitro ACAAHN CC(=O)[C@H]1CN(C)CC[C@]1(C)O 13510264 166309289 /nfs/dbraw/zinc/30/92/89/166309289.db2.gz OOSYAXKYAOWSCZ-BDAKNGLRSA-N 0 3 171.240 0.278 50 0 in-vitro ACAAHN CC(=O)[C@H]1CCCCN1 22015044 166309879 /nfs/dbraw/zinc/30/98/79/166309879.db2.gz SHTKZOSFNVMLJZ-SSDOTTSWSA-N 0 3 127.187 0.718 50 0 in-vitro ACAAHN CC(=O)[C@H]1NCCC[C@@H]1C 72233185 166311330 /nfs/dbraw/zinc/31/13/30/166311330.db2.gz QVRPZVLGVSNFDF-XPUUQOCRSA-N 0 3 141.214 0.964 50 0 ACAAHN CC(=O)[C@H]1NCCC[C@H]1C 72233184 166312340 /nfs/dbraw/zinc/31/23/40/166312340.db2.gz QVRPZVLGVSNFDF-SVRRBLITSA-N 0 3 141.214 0.964 50 0 ACAAHN CC(C)(C)C(=O)N1CCCNCC1 19679928 166346078 /nfs/dbraw/zinc/34/60/78/166346078.db2.gz KAHFTSDJXTZGIK-UHFFFAOYSA-N 0 3 184.283 0.854 50 0 in-vitro ACAAHN CC(C)(C)CC[C@H](N)C(N)=O 83144598 166350347 /nfs/dbraw/zinc/35/03/47/166350347.db2.gz VTCAPSIEEUTMNG-LURJTMIESA-N 0 3 158.245 0.625 50 0 in-vitro ACAAHN CC(C)(C)CC[C@@H](N)C(N)=O 83144600 166351121 /nfs/dbraw/zinc/35/11/21/166351121.db2.gz VTCAPSIEEUTMNG-ZCFIWIBFSA-N 0 3 158.245 0.625 50 0 in-vitro ACAAHN CC(C)(C)CNC(=O)C(C)(C)N 40924867 166355024 /nfs/dbraw/zinc/35/50/24/166355024.db2.gz LZPWOPQOMACGIL-UHFFFAOYSA-N 0 3 172.272 0.886 50 0 in-vitro ACAAHN CC(C)(C)N1CC[C@H](N)C1=O 49647137 166359777 /nfs/dbraw/zinc/35/97/77/166359777.db2.gz FDAXMCBBSSNYSW-LURJTMIESA-N 0 3 156.229 0.345 50 0 ACAAHN CC(C)(C)NC(=O)C(C)(C)N 17403786 166360071 /nfs/dbraw/zinc/36/00/71/166360071.db2.gz ZUVGMHPQWJDXHH-UHFFFAOYSA-N 0 3 158.245 0.638 50 0 in-vitro ACAAHN CC(C)(C)N1CC(O)C1 65001 166360108 /nfs/dbraw/zinc/36/01/08/166360108.db2.gz SSQMTFZAUDZFTK-UHFFFAOYSA-N 0 3 129.203 0.461 50 0 in-vitro ACAAHN CC(C)(C)N1CC[C@@H](N)C1=O 49647138 166361268 /nfs/dbraw/zinc/36/12/68/166361268.db2.gz FDAXMCBBSSNYSW-ZCFIWIBFSA-N 0 3 156.229 0.345 50 0 ACAAHN CC(C)(C)NCCS(C)(=O)=O 37743400 166365145 /nfs/dbraw/zinc/36/51/45/166365145.db2.gz FSEDFFWXKHUOFO-UHFFFAOYSA-N 0 3 179.285 0.419 50 0 in-vitro ACAAHN CC(C)(C)NCc1cn[nH]n1 41050764 166365681 /nfs/dbraw/zinc/36/56/81/166365681.db2.gz VOVRWGSILIBZHP-UHFFFAOYSA-N 0 3 154.217 0.693 50 0 ACAAHN CC(C)(C)OC(=O)N1CC(N)C1 4203658 166369224 /nfs/dbraw/zinc/36/92/24/166369224.db2.gz WPGLRFGDZJSQGI-UHFFFAOYSA-N 0 3 172.228 0.564 50 0 in-vitro ACAAHN CC(C)(C)OC(=O)C1CNC1 39088008 166369288 /nfs/dbraw/zinc/36/92/88/166369288.db2.gz DYEPMFDUWLPBKL-UHFFFAOYSA-N 0 3 157.213 0.548 50 0 in-vitro ACAAHN CC(C)(C)OC(=O)N[C@H]1C[C@@H]1N 12506143 166371102 /nfs/dbraw/zinc/37/11/02/166371102.db2.gz XDHLWTHTPXBYLH-WDSKDSINSA-N 0 3 172.228 0.611 50 0 ACAAHN CC(C)(C)OC(=O)[C@](C)(O)CN 85231751 166371174 /nfs/dbraw/zinc/37/11/74/166371174.db2.gz SDTIYVJWKYSYDC-MRVPVSSYSA-N 0 3 175.228 0.038 50 0 in-vitro ACAAHN CC(C)(C)OC(=O)[C@@](C)(N)CN 71186618 166371371 /nfs/dbraw/zinc/37/13/71/166371371.db2.gz BHPYSCPIJNKEPC-QMMMGPOBSA-N 0 3 174.244 0.004 50 0 ACAAHN CC(C)(C)OC(=O)[C@@](C)(O)CN 85231752 166371670 /nfs/dbraw/zinc/37/16/70/166371670.db2.gz SDTIYVJWKYSYDC-QMMMGPOBSA-N 0 3 175.228 0.038 50 0 in-vitro ACAAHN CC(C)(C)OC(=O)N[C@@H]1C[C@H]1N 26475283 166371697 /nfs/dbraw/zinc/37/16/97/166371697.db2.gz XDHLWTHTPXBYLH-PHDIDXHHSA-N 0 3 172.228 0.611 50 0 ACAAHN CC(C)(C)OC1CNC1 54931693 166372895 /nfs/dbraw/zinc/37/28/95/166372895.db2.gz OFIHLJVSTBCYEM-UHFFFAOYSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC(C)(C)S(=O)(=O)CCN 35319995 166374830 /nfs/dbraw/zinc/37/48/30/166374830.db2.gz SGVFERHFXXLUCB-UHFFFAOYSA-N 0 3 165.258 0.158 50 0 in-vitro ACAAHN CC(C)(C)S(=O)(=O)C1CNC1 147928879 166374967 /nfs/dbraw/zinc/37/49/67/166374967.db2.gz GZAMRSKAEHMFHG-UHFFFAOYSA-N 0 3 177.269 0.172 50 0 ACAAHN CC(C)(C)[C@H](N)C(=O)N1CCCC1 35931795 166378471 /nfs/dbraw/zinc/37/84/71/166378471.db2.gz QYYWFIOBVXLDLZ-MRVPVSSYSA-N 0 3 184.283 0.982 50 0 ACAAHN CC(C)(C)[C@H](N)CS(C)(=O)=O 40543573 166379600 /nfs/dbraw/zinc/37/96/00/166379600.db2.gz RSTNZIZORIJWMF-ZCFIWIBFSA-N 0 3 179.285 0.404 50 0 ACAAHN CC(C)(C)c1[n-]oc(=O)c1CC[NH3+] 12404862 166380204 /nfs/dbraw/zinc/38/02/04/166380204.db2.gz WJRYPJXBXGOFPD-UHFFFAOYSA-N 0 3 184.239 0.767 50 0 ACAAHN CC(C)(C)[S@](=O)CCN 40954817 166380883 /nfs/dbraw/zinc/38/08/83/166380883.db2.gz XQUVDHRTWQXLMK-VIFPVBQESA-N 0 3 149.259 0.492 50 0 ACAAHN CC(C)(C)[S@@](=O)CCN 40954815 166381436 /nfs/dbraw/zinc/38/14/36/166381436.db2.gz XQUVDHRTWQXLMK-SECBINFHSA-N 0 3 149.259 0.492 50 0 ACAAHN CC(C)(C)c1nnc(C[NH3+])[n-]1 61843827 166387263 /nfs/dbraw/zinc/38/72/63/166387263.db2.gz UNQWFUIMLVPMKY-UHFFFAOYSA-N 0 3 154.217 0.561 50 0 ACAAHN CC(C)(CO)NCc1ccncc1 6858850 166396839 /nfs/dbraw/zinc/39/68/39/166396839.db2.gz TZDUZQUTTIZESH-UHFFFAOYSA-N 0 3 180.251 0.942 50 0 ACAAHN CC(C)(CO)NCc1cccnc1 5817219 166397530 /nfs/dbraw/zinc/39/75/30/166397530.db2.gz ZYKZTDZNOFYWTF-UHFFFAOYSA-N 0 3 180.251 0.942 50 0 in-vitro ACAAHN CC(C)(CO)NCc1ccccn1 6858849 166397675 /nfs/dbraw/zinc/39/76/75/166397675.db2.gz OTDMSDHYROHOSO-UHFFFAOYSA-N 0 3 180.251 0.942 50 0 in-vitro ACAAHN CC(C)(F)CN 88189515 166398718 /nfs/dbraw/zinc/39/87/18/166398718.db2.gz YRCWDUIBSJKELW-UHFFFAOYSA-N 0 3 91.129 0.693 50 0 in-vitro ACAAHN CC(C)(N)C(=O)NC[C@@H]1CCCO1 19672351 166398762 /nfs/dbraw/zinc/39/87/62/166398762.db2.gz OCEKQQPTHJYYGJ-ZETCQYMHSA-N 0 3 186.255 0.019 50 0 ACAAHN CC(C)(N)C(=O)NC1CCCC1 19672335 166398778 /nfs/dbraw/zinc/39/87/78/166398778.db2.gz ASQWXQJNRCATFK-UHFFFAOYSA-N 0 3 170.256 0.783 50 0 in-vitro ACAAHN CC(C)(N)C(=O)NCc1cccnc1 19672400 166399006 /nfs/dbraw/zinc/39/90/06/166399006.db2.gz WRKGAQSVEKPBHK-UHFFFAOYSA-N 0 3 193.250 0.435 50 0 ACAAHN CC(C)(N)C(F)F 87688187 166399151 /nfs/dbraw/zinc/39/91/51/166399151.db2.gz SYTBFGGNMOJFEU-UHFFFAOYSA-N 0 3 109.119 0.989 50 0 in-vitro ACAAHN CC(C)(N)C(=O)Nc1cccnc1 40912436 166399156 /nfs/dbraw/zinc/39/91/56/166399156.db2.gz XCHBGFLSBDGOOY-UHFFFAOYSA-N 0 3 179.223 0.757 50 0 ACAAHN CC(C)(N)C(=O)NCc1ccco1 19672368 166399170 /nfs/dbraw/zinc/39/91/70/166399170.db2.gz LQKIWELFXJQMIK-UHFFFAOYSA-N 0 3 182.223 0.633 50 0 ACAAHN CC(C)(N)C(=O)NCc1ccncc1 19672402 166399176 /nfs/dbraw/zinc/39/91/76/166399176.db2.gz WYTJITQGXYQPNE-UHFFFAOYSA-N 0 3 193.250 0.435 50 0 ACAAHN CC(C)C[C@@H](N)C(=O)Nc1cn[nH]c1 35764248 166486445 /nfs/dbraw/zinc/48/64/45/166486445.db2.gz ALGKOHNGIBYOCC-MRVPVSSYSA-N 0 3 196.254 0.722 50 0 ACAAHN CC(C)NCCS(C)(=O)=O 37489347 166541168 /nfs/dbraw/zinc/54/11/68/166541168.db2.gz WIDXEYILRKFVGH-UHFFFAOYSA-N 0 3 165.258 0.029 50 0 in-vitro ACAAHN CCCCN(C)C(=O)[C@@H](C)N 19432450 166877619 /nfs/dbraw/zinc/87/76/19/166877619.db2.gz IKLFKVPBJUMSHQ-SSDOTTSWSA-N 0 3 158.245 0.592 50 0 ACAAHN CCCN1CCNCCC1=O 42784329 166967263 /nfs/dbraw/zinc/96/72/63/166967263.db2.gz ZMFGEZSSULOPIW-UHFFFAOYSA-N 0 3 156.229 0.218 50 0 ACAAHN CCCNC(=O)[C@@H]1CCCCN1 19412814 166981080 /nfs/dbraw/zinc/98/10/80/166981080.db2.gz CUDKXVVKOCEJEY-QMMMGPOBSA-N 0 3 170.256 0.655 50 0 ACAAHN CCCN[C@H]1CCS(=O)(=O)C1 3866511 167003692 /nfs/dbraw/zinc/00/36/92/167003692.db2.gz POJSXHDVRJSEOP-ZETCQYMHSA-N 0 3 177.269 0.173 50 0 in-vitro ACAAHN CCCN[C@H]1CC(=O)N(C(C)C)C1=O 36850843 167003775 /nfs/dbraw/zinc/00/37/75/167003775.db2.gz GFKQJIZVNYZKGS-QMMMGPOBSA-N 0 3 198.266 0.522 50 0 in-vitro ACAAHN CCCOC1CNC1 44137170 167010807 /nfs/dbraw/zinc/01/08/07/167010807.db2.gz QTINDJCUYRJBAY-UHFFFAOYSA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CCCOCCOC1CNC1 42769837 167014204 /nfs/dbraw/zinc/01/42/04/167014204.db2.gz IMVZGRGQSYMGGB-UHFFFAOYSA-N 0 3 159.229 0.401 50 0 ACAAHN CCC[C@@H](N)C(=O)NC(C)C 36872577 167043490 /nfs/dbraw/zinc/04/34/90/167043490.db2.gz YEENMLDVUCFXMT-SSDOTTSWSA-N 0 3 158.245 0.638 50 0 ACAAHN CCC[C@@H](N)C(=O)N1CCCC1 36872555 167044349 /nfs/dbraw/zinc/04/43/49/167044349.db2.gz ROUVLYJZTLNDBR-MRVPVSSYSA-N 0 3 170.256 0.736 50 0 ACAAHN CCC[C@@H](N)C(=O)N(C)C 36872969 167045831 /nfs/dbraw/zinc/04/58/31/167045831.db2.gz VIOINTFUWBVKND-ZCFIWIBFSA-N 0 3 144.218 0.202 50 0 ACAAHN CCC[C@@H]1CNCCO1 59369614 167053576 /nfs/dbraw/zinc/05/35/76/167053576.db2.gz QGJFIIKVYPIQAZ-SSDOTTSWSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN CCC[C@@H]1COCCN1 19091139 167053632 /nfs/dbraw/zinc/05/36/32/167053632.db2.gz ACDQSRFDVDVZRK-SSDOTTSWSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN CCCc1sc(N)nc1O 26806608 167056003 /nfs/dbraw/zinc/05/60/03/167056003.db2.gz VNLVDKJJHGIOPL-BYPYZUCNSA-N 0 3 158.226 0.743 50 0 ACAAHN CCCC1SC(N)=NC1=O 26806608 167056008 /nfs/dbraw/zinc/05/60/08/167056008.db2.gz VNLVDKJJHGIOPL-BYPYZUCNSA-N 0 3 158.226 0.743 50 0 ACAAHN CCC[C@@](C)(N)C(=O)Nc1cn[nH]c1 37481448 167058634 /nfs/dbraw/zinc/05/86/34/167058634.db2.gz VADAXZXLUPMGLX-SECBINFHSA-N 0 3 196.254 0.866 50 0 ACAAHN CCC[C@H](N)C(=O)NC(C)C 36872576 167078233 /nfs/dbraw/zinc/07/82/33/167078233.db2.gz YEENMLDVUCFXMT-ZETCQYMHSA-N 0 3 158.245 0.638 50 0 ACAAHN CCC[C@H](N)C(=O)N1CCCC1 36872554 167078449 /nfs/dbraw/zinc/07/84/49/167078449.db2.gz ROUVLYJZTLNDBR-QMMMGPOBSA-N 0 3 170.256 0.736 50 0 ACAAHN CCC[C@H](N)C(=O)N(C)C 36872968 167079321 /nfs/dbraw/zinc/07/93/21/167079321.db2.gz VIOINTFUWBVKND-LURJTMIESA-N 0 3 144.218 0.202 50 0 ACAAHN CCC[C@H]1COCCN1 19091142 167089798 /nfs/dbraw/zinc/08/97/98/167089798.db2.gz ACDQSRFDVDVZRK-ZETCQYMHSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN CCCc1sc(N)nc1O 26806613 167090125 /nfs/dbraw/zinc/09/01/25/167090125.db2.gz VNLVDKJJHGIOPL-SCSAIBSYSA-N 0 3 158.226 0.743 50 0 ACAAHN CCCC1SC(N)=NC1=O 26806613 167090130 /nfs/dbraw/zinc/09/01/30/167090130.db2.gz VNLVDKJJHGIOPL-SCSAIBSYSA-N 0 3 158.226 0.743 50 0 ACAAHN CCC[C@H]1CNCCO1 59369615 167090656 /nfs/dbraw/zinc/09/06/56/167090656.db2.gz QGJFIIKVYPIQAZ-ZETCQYMHSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN CCC[C@](C)(N)C(=O)Nc1cn[nH]c1 37481447 167094321 /nfs/dbraw/zinc/09/43/21/167094321.db2.gz VADAXZXLUPMGLX-VIFPVBQESA-N 0 3 196.254 0.866 50 0 ACAAHN CCCc1cc(CN)[nH]n1 26545480 167098616 /nfs/dbraw/zinc/09/86/16/167098616.db2.gz NKVMEFCQFIHAEO-UHFFFAOYSA-N 0 3 139.202 0.821 50 0 in-vitro ACAAHN CCCc1cc(CN)n[nH]1 26545480 167098617 /nfs/dbraw/zinc/09/86/17/167098617.db2.gz NKVMEFCQFIHAEO-UHFFFAOYSA-N 0 3 139.202 0.821 50 0 in-vitro ACAAHN CCCc1nc([C@@H]2CNCCO2)n[nH]1 43705456 167112206 /nfs/dbraw/zinc/11/22/06/167112206.db2.gz DXQSILJDFCMEOL-ZETCQYMHSA-N 0 3 196.254 0.418 50 0 in-vitro ACAAHN CCCc1nnc([C@@H]2CNCCO2)[nH]1 43705456 167112209 /nfs/dbraw/zinc/11/22/09/167112209.db2.gz DXQSILJDFCMEOL-ZETCQYMHSA-N 0 3 196.254 0.418 50 0 in-vitro ACAAHN CCCc1nc([C@H]2CNCCO2)n[nH]1 43705457 167113242 /nfs/dbraw/zinc/11/32/42/167113242.db2.gz DXQSILJDFCMEOL-SSDOTTSWSA-N 0 3 196.254 0.418 50 0 in-vitro ACAAHN CCCc1nnc([C@H]2CNCCO2)[nH]1 43705457 167113245 /nfs/dbraw/zinc/11/32/45/167113245.db2.gz DXQSILJDFCMEOL-SSDOTTSWSA-N 0 3 196.254 0.418 50 0 in-vitro ACAAHN CCCn1cc(CN)cn1 2538034 167118919 /nfs/dbraw/zinc/11/89/19/167118919.db2.gz VEDJQINYVJOHTP-UHFFFAOYSA-N 0 3 139.202 0.752 50 0 in-vitro ACAAHN CCCn1cc(CN)nn1 50224555 167119476 /nfs/dbraw/zinc/11/94/76/167119476.db2.gz LUXLFSWSHAECCA-UHFFFAOYSA-N 0 3 140.190 0.147 50 0 ACAAHN CCCn1ccc(CN)n1 2538047 167120248 /nfs/dbraw/zinc/12/02/48/167120248.db2.gz AXPZHWVYVNNIRF-UHFFFAOYSA-N 0 3 139.202 0.752 50 0 ACAAHN CCCn1nccc1CN 2538046 167123774 /nfs/dbraw/zinc/12/37/74/167123774.db2.gz BZOLWCPFLURXIV-UHFFFAOYSA-N 0 3 139.202 0.752 50 0 ACAAHN CCN(C)C(=O)[C@@H](N)C(C)C 37078912 167138182 /nfs/dbraw/zinc/13/81/82/167138182.db2.gz DQGKQYWOIRKPGK-ZETCQYMHSA-N 0 3 158.245 0.448 50 0 ACAAHN CCN(C)CCNC(=O)c1ccn[nH]1 65403845 167140493 /nfs/dbraw/zinc/14/04/93/167140493.db2.gz UPTBBICBYGGLBE-UHFFFAOYSA-N 0 3 196.254 0.091 50 0 ACAAHN CCN(CC)C(=O)C(C)(C)N 19672480 167160456 /nfs/dbraw/zinc/16/04/56/167160456.db2.gz VYDKPCCQVZSPRA-UHFFFAOYSA-N 0 3 158.245 0.592 50 0 in-vitro ACAAHN CCN(CC)C(=O)[C@@H]1CCCCN1 4777924 167160726 /nfs/dbraw/zinc/16/07/26/167160726.db2.gz BWTDDMYSMJFACO-VIFPVBQESA-N 0 3 184.283 0.997 50 0 ACAAHN CCN(CC)C(=O)[C@@H](C)N 19509725 167161322 /nfs/dbraw/zinc/16/13/22/167161322.db2.gz NLPULXIOEMWFQS-ZCFIWIBFSA-N 0 3 144.218 0.202 50 0 in-vitro ACAAHN CCN(CC)C(=O)[C@@H](N)C(C)C 11958929 167161425 /nfs/dbraw/zinc/16/14/25/167161425.db2.gz VMRKJJQTRYRJRT-QMMMGPOBSA-N 0 3 172.272 0.838 50 0 ACAAHN CCN(CC)C(=O)CNC 3423890 167161890 /nfs/dbraw/zinc/16/18/90/167161890.db2.gz RHUYLAPWIXLSEF-UHFFFAOYSA-N 0 3 144.218 0.074 50 0 in-vitro ACAAHN CCN(CC)C(=O)[C@H]1CCCCN1 6381739 167162822 /nfs/dbraw/zinc/16/28/22/167162822.db2.gz BWTDDMYSMJFACO-SECBINFHSA-N 0 3 184.283 0.997 50 0 ACAAHN CCN(CC)C(=O)[C@H](N)C(C)C 19509655 167162835 /nfs/dbraw/zinc/16/28/35/167162835.db2.gz VMRKJJQTRYRJRT-MRVPVSSYSA-N 0 3 172.272 0.838 50 0 ACAAHN CCN(CC)C(=O)[C@H](C)N 11957964 167164706 /nfs/dbraw/zinc/16/47/06/167164706.db2.gz NLPULXIOEMWFQS-LURJTMIESA-N 0 3 144.218 0.202 50 0 in-vitro ACAAHN CCN(CC)CCOC(N)=O 6382231 167166344 /nfs/dbraw/zinc/16/63/44/167166344.db2.gz RSUCVCBRBPTWMO-UHFFFAOYSA-N 0 3 160.217 0.424 50 0 ACAAHN CC[NH+](CC)Cc1cc(=O)[n-]c(C)n1 25629130 167171032 /nfs/dbraw/zinc/17/10/32/167171032.db2.gz ISJJUXPLURIOKP-UHFFFAOYSA-N 0 3 195.266 0.920 50 0 ACAAHN CCN(CCO)c1ccccc1CN 37899886 167187483 /nfs/dbraw/zinc/18/74/83/167187483.db2.gz HZIVJRTWWUSXHN-UHFFFAOYSA-N 0 3 194.278 0.964 50 0 ACAAHN CCN(CCO)c1ncccc1CN 37899883 167188878 /nfs/dbraw/zinc/18/88/78/167188878.db2.gz DXYHMAVBVDAQNV-UHFFFAOYSA-N 0 3 195.266 0.359 50 0 ACAAHN CCN(Cc1ccccc1)C(=O)CN 11956706 167191062 /nfs/dbraw/zinc/19/10/62/167191062.db2.gz AOHSSDPPKAHGEM-UHFFFAOYSA-N 0 3 192.262 0.994 50 0 in-vitro ACAAHN CCN1CC2CN(CC)CC(C1)C2=O 40449196 167198169 /nfs/dbraw/zinc/19/81/69/167198169.db2.gz ATBBDQLQVYDBED-UHFFFAOYSA-N 0 3 196.294 0.459 50 0 ACAAHN CCN1C(=O)O[C@]2(CCCNC2)C1=O 91301368 167199240 /nfs/dbraw/zinc/19/92/40/167199240.db2.gz VPPXKPIHOXFVBG-VIFPVBQESA-N 0 3 198.222 0.107 50 0 ACAAHN CCN1C(=O)O[C@@]2(CCCNC2)C1=O 91301370 167199725 /nfs/dbraw/zinc/19/97/25/167199725.db2.gz VPPXKPIHOXFVBG-SECBINFHSA-N 0 3 198.222 0.107 50 0 ACAAHN CCN1CCC(NC(=O)OC)CC1 16580732 167201789 /nfs/dbraw/zinc/20/17/89/167201789.db2.gz RBSMVAVXCLLIME-UHFFFAOYSA-N 0 3 186.255 0.827 50 0 ACAAHN CCN1CCCC[C@H](N)C1=O 4240226 167202764 /nfs/dbraw/zinc/20/27/64/167202764.db2.gz KBJPENFOWBANKE-ZETCQYMHSA-N 0 3 156.229 0.346 50 0 in-vitro ACAAHN CCN1CCC(NC(=O)C2CC2)CC1 16603329 167204962 /nfs/dbraw/zinc/20/49/62/167204962.db2.gz JXRCTAFVIXFRSE-UHFFFAOYSA-N 0 3 196.294 0.997 50 0 ACAAHN CCN1CCC[C@H]1CNC(=O)C1CC1 40025512 167205447 /nfs/dbraw/zinc/20/54/47/167205447.db2.gz MUJKYIZJLVMOBA-JTQLQIEISA-N 0 3 196.294 0.997 50 0 ACAAHN CCN1CCC[C@H](ON)C1 95218369 167206314 /nfs/dbraw/zinc/20/63/14/167206314.db2.gz SYZPTVNMZNHKHU-ZETCQYMHSA-N 0 3 144.218 0.361 50 0 in-vitro ACAAHN CCN1CCC[C@@H]1CNC(N)=S 20285128 167206941 /nfs/dbraw/zinc/20/69/41/167206941.db2.gz PDKRKOVFEONVAU-SSDOTTSWSA-N 0 3 187.312 0.304 50 0 in-vitro ACAAHN CCN1CCC[C@H]1CNC(N)=S 20285130 167207335 /nfs/dbraw/zinc/20/73/35/167207335.db2.gz PDKRKOVFEONVAU-ZETCQYMHSA-N 0 3 187.312 0.304 50 0 in-vitro ACAAHN CCN1CCC[C@@H]1C(=O)N(C)C 65575462 167207719 /nfs/dbraw/zinc/20/77/19/167207719.db2.gz IKVZGSYTHDRKOV-MRVPVSSYSA-N 0 3 170.256 0.559 50 0 ACAAHN CCN1CCC[C@@H](ON)C1 95218371 167207729 /nfs/dbraw/zinc/20/77/29/167207729.db2.gz SYZPTVNMZNHKHU-SSDOTTSWSA-N 0 3 144.218 0.361 50 0 in-vitro ACAAHN CCN1CCC[C@H]1CNC(N)=O 20285394 167207793 /nfs/dbraw/zinc/20/77/93/167207793.db2.gz YFKFZLXPHYBZIO-ZETCQYMHSA-N 0 3 171.244 0.139 50 0 ACAAHN CCN1CCC[C@@H]1CNC(N)=O 20285391 167208390 /nfs/dbraw/zinc/20/83/90/167208390.db2.gz YFKFZLXPHYBZIO-SSDOTTSWSA-N 0 3 171.244 0.139 50 0 ACAAHN CCN1CCC[C@@H]1CNC(=O)C1CC1 40025510 167209809 /nfs/dbraw/zinc/20/98/09/167209809.db2.gz MUJKYIZJLVMOBA-SNVBAGLBSA-N 0 3 196.294 0.997 50 0 ACAAHN CCN1CCC[C@@H]1CNC(=O)NC 135892718 167210083 /nfs/dbraw/zinc/21/00/83/167210083.db2.gz SXIWPRRVNKTRHH-MRVPVSSYSA-N 0 3 185.271 0.400 50 0 ACAAHN CCN1CCC[C@H]1C(=O)N(C)C 39116029 167210147 /nfs/dbraw/zinc/21/01/47/167210147.db2.gz IKVZGSYTHDRKOV-QMMMGPOBSA-N 0 3 170.256 0.559 50 0 ACAAHN CCN1CCN(C)CC1 38893114 167211346 /nfs/dbraw/zinc/21/13/46/167211346.db2.gz TXIOGJHPPVXTOY-UHFFFAOYSA-N 0 3 128.219 0.254 50 0 ACAAHN CCN1CCNC[C@H]1c1ncc[nH]1 83340515 167211502 /nfs/dbraw/zinc/21/15/02/167211502.db2.gz HTSARYGPGGALSF-QMMMGPOBSA-N 0 3 180.255 0.376 50 0 in-vitro ACAAHN CCN1CCN(CCCCO)CC1 35649806 167214311 /nfs/dbraw/zinc/21/43/11/167214311.db2.gz QNINQNAGDRKECY-UHFFFAOYSA-N 0 3 186.299 0.396 50 0 in-vitro ACAAHN CCN1CCN(CC)CC1 19798466 167214614 /nfs/dbraw/zinc/21/46/14/167214614.db2.gz DDPRYTUJYNYJKV-UHFFFAOYSA-N 0 3 142.246 0.644 50 0 ACAAHN CCN1CCNC[C@@H]1c1ncc[nH]1 83340514 167215325 /nfs/dbraw/zinc/21/53/25/167215325.db2.gz HTSARYGPGGALSF-MRVPVSSYSA-N 0 3 180.255 0.376 50 0 in-vitro ACAAHN CCN1CCc2c(nnn2C)C1 1252955 167222048 /nfs/dbraw/zinc/22/20/48/167222048.db2.gz WKHJBMZFFMAYHD-UHFFFAOYSA-N 0 3 166.228 0.193 50 0 ACAAHN CCN1C[C@@H]2C[C@H](C1)C2=O 47845152 167228420 /nfs/dbraw/zinc/22/84/20/167228420.db2.gz DPOXVLYGMKIJAJ-KNVOCYPGSA-N 0 3 139.198 0.527 50 0 in-vitro ACAAHN CCNC(=O)CN(C)[C@H](C)C1CC1 58403739 167233576 /nfs/dbraw/zinc/23/35/76/167233576.db2.gz IDXFGCQDUAQUOD-MRVPVSSYSA-N 0 3 184.283 0.853 50 0 ACAAHN CCNC(=O)CN1CCC[C@@H](C)C1 41362770 167233720 /nfs/dbraw/zinc/23/37/20/167233720.db2.gz YWPADABJHJORIS-SECBINFHSA-N 0 3 184.283 0.854 50 0 ACAAHN CCNC(=O)C1(N)CCCC1 37479356 167233900 /nfs/dbraw/zinc/23/39/00/167233900.db2.gz WBPLEJGHYAWBJV-UHFFFAOYSA-N 0 3 156.229 0.394 50 0 in-vitro ACAAHN CCNC(=O)CC1CCN(C)CC1 71375682 167235024 /nfs/dbraw/zinc/23/50/24/167235024.db2.gz ARCSZCZDWXHSOR-UHFFFAOYSA-N 0 3 184.283 0.854 50 0 ACAAHN CCNC(=O)CN(C)[C@@H](C)C1CC1 58403736 167235050 /nfs/dbraw/zinc/23/50/50/167235050.db2.gz IDXFGCQDUAQUOD-QMMMGPOBSA-N 0 3 184.283 0.853 50 0 ACAAHN CCNC(=O)C1(N)CCCCC1 19478090 167235396 /nfs/dbraw/zinc/23/53/96/167235396.db2.gz KASRZEZSFBGKKE-UHFFFAOYSA-N 0 3 170.256 0.784 50 0 in-vitro ACAAHN CCNC(=O)CN1CCC[C@H](C)C1 41362768 167237581 /nfs/dbraw/zinc/23/75/81/167237581.db2.gz YWPADABJHJORIS-VIFPVBQESA-N 0 3 184.283 0.854 50 0 ACAAHN CCNC(=O)[C@@H](N)C(C)C 19519234 167247093 /nfs/dbraw/zinc/24/70/93/167247093.db2.gz CGSZOOCLKWNIAG-LURJTMIESA-N 0 3 144.218 0.106 50 0 in-vitro ACAAHN CCNC(=O)[C@H](N)CC(C)C 19426330 167248581 /nfs/dbraw/zinc/24/85/81/167248581.db2.gz ODAKRYUDLXZGCT-SSDOTTSWSA-N 0 3 158.245 0.496 50 0 ACAAHN CCNC(=O)[C@H](N)C(C)C 19519235 167249658 /nfs/dbraw/zinc/24/96/58/167249658.db2.gz CGSZOOCLKWNIAG-ZCFIWIBFSA-N 0 3 144.218 0.106 50 0 in-vitro ACAAHN CCNC(=O)[C@@H](N)CC(C)C 19426329 167249910 /nfs/dbraw/zinc/24/99/10/167249910.db2.gz ODAKRYUDLXZGCT-ZETCQYMHSA-N 0 3 158.245 0.496 50 0 in-vitro ACAAHN CCNC(=O)[C@@H]1CCCCN1 19409920 167250656 /nfs/dbraw/zinc/25/06/56/167250656.db2.gz LQVNNJBNMDEIHM-ZETCQYMHSA-N 0 3 156.229 0.265 50 0 ACAAHN CCNC(=O)[C@@H](N)Cc1ccccc1 95210791 167250839 /nfs/dbraw/zinc/25/08/39/167250839.db2.gz GSWXUVSUISRNSZ-JTQLQIEISA-N 0 3 192.262 0.693 50 0 in-vitro ACAAHN CCNC(=O)[C@H](N)Cc1ccccc1 95210790 167250901 /nfs/dbraw/zinc/25/09/01/167250901.db2.gz GSWXUVSUISRNSZ-SNVBAGLBSA-N 0 3 192.262 0.693 50 0 in-vitro ACAAHN CCNC(=O)c1cccc(CN)c1 22148213 167252872 /nfs/dbraw/zinc/25/28/72/167252872.db2.gz QAIICLBYCCVBEF-UHFFFAOYSA-N 0 3 178.235 0.895 50 0 ACAAHN CCNC(=O)[C@H]1CCCCN1 19409922 167253559 /nfs/dbraw/zinc/25/35/59/167253559.db2.gz LQVNNJBNMDEIHM-SSDOTTSWSA-N 0 3 156.229 0.265 50 0 ACAAHN CCNCC(=O)NCc1cccs1 2650168 167257205 /nfs/dbraw/zinc/25/72/05/167257205.db2.gz PMRZUTXHMBRECL-UHFFFAOYSA-N 0 3 198.291 0.974 50 0 in-vitro ACAAHN CCNC1(CC)COC1 98214188 167257535 /nfs/dbraw/zinc/25/75/35/167257535.db2.gz BRXFTJQEDFFEPS-UHFFFAOYSA-N 0 3 129.203 0.775 50 0 ACAAHN CCNCC(=O)NCC1CC1 19278108 167257935 /nfs/dbraw/zinc/25/79/35/167257935.db2.gz LIKVQDKLENJSGS-UHFFFAOYSA-N 0 3 156.229 0.122 50 0 ACAAHN CCNCC(=O)NC1CCCC1 19817292 167257952 /nfs/dbraw/zinc/25/79/52/167257952.db2.gz JKZUHCSEBIOZDV-UHFFFAOYSA-N 0 3 170.256 0.655 50 0 ACAAHN CCNC1(C)COC1 98210445 167258274 /nfs/dbraw/zinc/25/82/74/167258274.db2.gz YFSCEOIVSNLMBQ-UHFFFAOYSA-N 0 3 115.176 0.385 50 0 ACAAHN CCNCC(=O)N1CCCCCC1 19817294 167258384 /nfs/dbraw/zinc/25/83/84/167258384.db2.gz DBTAPKSDRKUCFW-UHFFFAOYSA-N 0 3 184.283 0.999 50 0 in-vitro ACAAHN CCNCC(=O)NCc1ccccc1 20302331 167258803 /nfs/dbraw/zinc/25/88/03/167258803.db2.gz MLEMOUGXMHMXDO-UHFFFAOYSA-N 0 3 192.262 0.912 50 0 ACAAHN CCNCC(=O)N[C@@H](C)CC 19392356 167259288 /nfs/dbraw/zinc/25/92/88/167259288.db2.gz FAEKBPLMCDFDLG-ZETCQYMHSA-N 0 3 158.245 0.511 50 0 ACAAHN CCNCC(=O)NC(C)C 2649918 167259364 /nfs/dbraw/zinc/25/93/64/167259364.db2.gz ZFKNBQCWKKBUCX-UHFFFAOYSA-N 0 3 144.218 0.121 50 0 in-vitro ACAAHN CCNCC(=O)NC(C)(C)C 3287185 167259583 /nfs/dbraw/zinc/25/95/83/167259583.db2.gz OHRURHOMMYAULE-UHFFFAOYSA-N 0 3 158.245 0.511 50 0 in-vitro ACAAHN CCNCC(=O)NC(CC)CC 44288816 167260139 /nfs/dbraw/zinc/26/01/39/167260139.db2.gz VNKRMZGRRVXYAY-UHFFFAOYSA-N 0 3 172.272 0.901 50 0 ACAAHN CCNCC(=O)N[C@H](C)CC 19392359 167260263 /nfs/dbraw/zinc/26/02/63/167260263.db2.gz FAEKBPLMCDFDLG-SSDOTTSWSA-N 0 3 158.245 0.511 50 0 ACAAHN CCNCC(C)=O 81131551 167262064 /nfs/dbraw/zinc/26/20/64/167262064.db2.gz OBPPXHYAIUTNAW-UHFFFAOYSA-N 0 3 101.149 0.185 50 0 in-vitro ACAAHN CCNC[C@@H](O)C(F)(F)F 82680445 167268014 /nfs/dbraw/zinc/26/80/14/167268014.db2.gz JMZHIEFIHACQKS-SCSAIBSYSA-N 0 3 157.135 0.519 50 0 in-vitro ACAAHN CCNC[C@H](O)C(F)(F)F 82680444 167272870 /nfs/dbraw/zinc/27/28/70/167272870.db2.gz JMZHIEFIHACQKS-BYPYZUCNSA-N 0 3 157.135 0.519 50 0 in-vitro ACAAHN CCNCc1cc[nH]n1 36899936 167274142 /nfs/dbraw/zinc/27/41/42/167274142.db2.gz HXZODRZNMSFGLZ-UHFFFAOYSA-N 0 3 125.175 0.519 50 0 ACAAHN CCNCc1cn(C)nc1C 9306299 167276295 /nfs/dbraw/zinc/27/62/95/167276295.db2.gz WIXGONMGSHBZFS-UHFFFAOYSA-N 0 3 153.229 0.838 50 0 in-vitro ACAAHN CCNCc1cnn(C)c1 11920296 167277419 /nfs/dbraw/zinc/27/74/19/167277419.db2.gz WODLNVYLYQXAOH-UHFFFAOYSA-N 0 3 139.202 0.530 50 0 in-vitro ACAAHN CCNCc1cnn(C)c1C 9303921 167278037 /nfs/dbraw/zinc/27/80/37/167278037.db2.gz HXVHXZXRPXLIIL-UHFFFAOYSA-N 0 3 153.229 0.838 50 0 ACAAHN CCNCc1cccc(C(N)=O)c1 19440766 167278226 /nfs/dbraw/zinc/27/82/26/167278226.db2.gz WTMZWRCUIZHAHO-UHFFFAOYSA-N 0 3 178.235 0.895 50 0 ACAAHN CCNCc1ncc[nH]1 22861352 167278699 /nfs/dbraw/zinc/27/86/99/167278699.db2.gz YBZZOLVIHMQPDY-UHFFFAOYSA-N 0 3 125.175 0.519 50 0 ACAAHN CCNCc1nccn1C 4243967 167278760 /nfs/dbraw/zinc/27/87/60/167278760.db2.gz FZEVGHJNAKWZTR-UHFFFAOYSA-N 0 3 139.202 0.530 50 0 in-vitro ACAAHN CCNCc1ccnc(C)n1 22861583 167279018 /nfs/dbraw/zinc/27/90/18/167279018.db2.gz FOMWIYXVMIKJAU-UHFFFAOYSA-N 0 3 151.213 0.895 50 0 ACAAHN CCN[C@@H](C)CS(C)(=O)=O 52789035 167283466 /nfs/dbraw/zinc/28/34/66/167283466.db2.gz QHBFJJFWKWVELK-LURJTMIESA-N 0 3 165.258 0.029 50 0 in-vitro ACAAHN CCN[C@@H](C)CS(=O)(=O)CC 62152188 167283662 /nfs/dbraw/zinc/28/36/62/167283662.db2.gz ONINZFLRQKPHGB-ZETCQYMHSA-N 0 3 179.285 0.419 50 0 in-vitro ACAAHN CCN[C@@H](CO)c1ccccn1 32914778 167288836 /nfs/dbraw/zinc/28/88/36/167288836.db2.gz NYNKKODFHUCYJC-VIFPVBQESA-N 0 3 166.224 0.725 50 0 ACAAHN CCN[C@H](C)CS(=O)(=O)CC 62152190 167295981 /nfs/dbraw/zinc/29/59/81/167295981.db2.gz ONINZFLRQKPHGB-SSDOTTSWSA-N 0 3 179.285 0.419 50 0 in-vitro ACAAHN CCN[C@H](C)CS(C)(=O)=O 52789036 167296201 /nfs/dbraw/zinc/29/62/01/167296201.db2.gz QHBFJJFWKWVELK-ZCFIWIBFSA-N 0 3 165.258 0.029 50 0 in-vitro ACAAHN CCN[C@H](CO)c1ccccn1 32914779 167298056 /nfs/dbraw/zinc/29/80/56/167298056.db2.gz NYNKKODFHUCYJC-SECBINFHSA-N 0 3 166.224 0.725 50 0 ACAAHN CCNc1cc2c(nn1)CCNC2 68587334 167306254 /nfs/dbraw/zinc/30/62/54/167306254.db2.gz LBHRMKQRUZNCFD-UHFFFAOYSA-N 0 3 178.239 0.554 50 0 in-vitro ACAAHN CCN1CCC[C@H]1CNC(=O)NC 135892761 167209536 /nfs/dbraw/zinc/20/95/36/167209536.db2.gz SXIWPRRVNKTRHH-QMMMGPOBSA-N 0 3 185.271 0.400 50 0 ACAAHN CCNc1ncc[nH]1 82163979 167314755 /nfs/dbraw/zinc/31/47/55/167314755.db2.gz KKKRLJYCDDWEMQ-UHFFFAOYSA-N 0 3 111.148 0.842 50 0 in-vitro ACAAHN CCOC(=O)/C=C/CN(C)C 33975189 167320476 /nfs/dbraw/zinc/32/04/76/167320476.db2.gz NQGDOVGPZYTTCH-AATRIKPKSA-N 0 3 157.213 0.667 50 0 ACAAHN CCOC(=O)/C=C1/CCCNC1 42784346 167321700 /nfs/dbraw/zinc/32/17/00/167321700.db2.gz YTYRQDPJLVARKM-VURMDHGXSA-N 0 3 169.224 0.859 50 0 in-vitro ACAAHN CCOC(=O)/C=C/n1ccnc1N 19899183 167321875 /nfs/dbraw/zinc/32/18/75/167321875.db2.gz OYLAJRXWDLYQRI-HWKANZROSA-N 0 3 181.195 0.499 50 0 ACAAHN CCOC(=O)/C=C\n1ccnc1N 4532427 167322092 /nfs/dbraw/zinc/32/20/92/167322092.db2.gz OYLAJRXWDLYQRI-HYXAFXHYSA-N 0 3 181.195 0.499 50 0 ACAAHN CCOC(=O)/C=C1\CCCNC1 72482140 167322240 /nfs/dbraw/zinc/32/22/40/167322240.db2.gz YTYRQDPJLVARKM-SOFGYWHQSA-N 0 3 169.224 0.859 50 0 ACAAHN CCOC(=O)C1CCN(C)CC1 2504552 167326480 /nfs/dbraw/zinc/32/64/80/167326480.db2.gz JWXOOQCMGJBSML-UHFFFAOYSA-N 0 3 171.240 0.891 50 0 in-vitro ACAAHN CCOC(=O)C1=CCCNC1 3631062 167326776 /nfs/dbraw/zinc/32/67/76/167326776.db2.gz DBJSKLKTQJMDTJ-UHFFFAOYSA-N 0 3 155.197 0.469 50 0 ACAAHN CCOC(=O)C1=CCCN(C)C1 31555018 167327814 /nfs/dbraw/zinc/32/78/14/167327814.db2.gz UNARQANIGOBIHM-UHFFFAOYSA-N 0 3 169.224 0.811 50 0 endogenous,in-man ACAAHN CCOC(=O)CCN(C)C 1698907 167329864 /nfs/dbraw/zinc/32/98/64/167329864.db2.gz IZMJWGJGVGRWBW-UHFFFAOYSA-N 0 3 145.202 0.501 50 0 in-vitro ACAAHN CCOC(=O)CCN1CCC1 389483 167330307 /nfs/dbraw/zinc/33/03/07/167330307.db2.gz JHEBCRMYKMBVBX-UHFFFAOYSA-N 0 3 157.213 0.645 50 0 ACAAHN CCOC(=O)N1CCCNCC1 19386449 167342211 /nfs/dbraw/zinc/34/22/11/167342211.db2.gz CYXOGUSFYRBSJU-UHFFFAOYSA-N 0 3 172.228 0.438 50 0 in-vitro ACAAHN CCOC(=O)C(F)C(C)=O 1614535 167347715 /nfs/dbraw/zinc/34/77/15/167347715.db2.gz SHTFQLHOTAJQRJ-YFKPBYRVSA-N 0 3 148.133 0.477 50 0 in-vitro ACAAHN CCOC(=O)C(F)C(=O)CC 100004052 167349596 /nfs/dbraw/zinc/34/95/96/167349596.db2.gz ODPHSEIVAPWGAZ-LURJTMIESA-N 0 3 162.160 0.867 50 0 in-vitro ACAAHN CCOC(=O)C1C(=O)NCC[C@H]1C 96517518 167350629 /nfs/dbraw/zinc/35/06/29/167350629.db2.gz QKYJAPRPTBRPTA-RQJHMYQMSA-N 0 3 185.223 0.322 50 0 ACAAHN CCOC(=O)C1CCCN(C)C1=O 19770088 167350824 /nfs/dbraw/zinc/35/08/24/167350824.db2.gz RCFIDKPBGWQLTE-SSDOTTSWSA-N 0 3 185.223 0.418 50 0 in-vitro ACAAHN CCOC(=O)C1C(=O)NCC[C@@H]1C 96517520 167351311 /nfs/dbraw/zinc/35/13/11/167351311.db2.gz QKYJAPRPTBRPTA-BQBZGAKWSA-N 0 3 185.223 0.322 50 0 ACAAHN CCOC(=O)C1CCCNC1=O 173698 167352055 /nfs/dbraw/zinc/35/20/55/167352055.db2.gz DUMNOWYWTAYLJN-ZCFIWIBFSA-N 0 3 171.196 0.076 50 0 in-vitro ACAAHN CCOC(=O)[C@@H]1CCCN(C)C1 155206 167352355 /nfs/dbraw/zinc/35/23/55/167352355.db2.gz VFJJNMLPRDRTCO-MRVPVSSYSA-N 0 3 171.240 0.891 50 0 biogenic,in-vitro ACAAHN CCOC(=O)C1CCN(C)C1=O 38880750 167352392 /nfs/dbraw/zinc/35/23/92/167352392.db2.gz BBSDXFARRGNIRB-ZCFIWIBFSA-N 0 3 171.196 0.028 50 0 in-vitro ACAAHN CCOC(=O)[C@@H]1CCN(C)C1 37758661 167352731 /nfs/dbraw/zinc/35/27/31/167352731.db2.gz DHWKOWPDAGMVOD-SSDOTTSWSA-N 0 3 157.213 0.501 50 0 in-vitro ACAAHN CCOC(=O)[C@@H]1CN2CCC1CC2 2579298 167353239 /nfs/dbraw/zinc/35/32/39/167353239.db2.gz ZNYZKXCVJJQSEU-SECBINFHSA-N 0 3 183.251 0.891 50 0 in-vitro ACAAHN CCOC(=O)[C@@H]1CNCCS1 90470899 167353490 /nfs/dbraw/zinc/35/34/90/167353490.db2.gz VJRQGYGWAYZJHI-LURJTMIESA-N 0 3 175.253 0.255 50 0 in-vitro ACAAHN CCOC(=O)[C@@]1(O)CN2CCC1CC2 392755 167356895 /nfs/dbraw/zinc/35/68/95/167356895.db2.gz FBZKUNAGFJRJJT-SNVBAGLBSA-N 0 3 199.250 0.006 50 0 ACAAHN CCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1N 32099065 167357651 /nfs/dbraw/zinc/35/76/51/167357651.db2.gz TZHZZNUBQDLQHZ-CWKFCGSDSA-N 0 3 185.223 0.054 50 0 ACAAHN CCOC(=O)C(F)C(=O)CC 100004053 167358645 /nfs/dbraw/zinc/35/86/45/167358645.db2.gz ODPHSEIVAPWGAZ-ZCFIWIBFSA-N 0 3 162.160 0.867 50 0 in-vitro ACAAHN CCOC(=O)C(F)C(C)=O 2045795 167359198 /nfs/dbraw/zinc/35/91/98/167359198.db2.gz SHTFQLHOTAJQRJ-RXMQYKEDSA-N 0 3 148.133 0.477 50 0 in-vitro ACAAHN CCOC(=O)C1C(=O)NCC[C@H]1C 96517517 167361022 /nfs/dbraw/zinc/36/10/22/167361022.db2.gz QKYJAPRPTBRPTA-RNFRBKRXSA-N 0 3 185.223 0.322 50 0 ACAAHN CCOC(=O)C1CCCN(C)C1=O 19770089 167361139 /nfs/dbraw/zinc/36/11/39/167361139.db2.gz RCFIDKPBGWQLTE-ZETCQYMHSA-N 0 3 185.223 0.418 50 0 in-vitro ACAAHN CCOC(=O)C1CCN(C)C1=O 38880752 167361319 /nfs/dbraw/zinc/36/13/19/167361319.db2.gz BBSDXFARRGNIRB-LURJTMIESA-N 0 3 171.196 0.028 50 0 in-vitro ACAAHN CCOC(=O)C1CCCNC1=O 173697 167361393 /nfs/dbraw/zinc/36/13/93/167361393.db2.gz DUMNOWYWTAYLJN-LURJTMIESA-N 0 3 171.196 0.076 50 0 in-vitro ACAAHN CCOC(=O)C1C(=O)NCC[C@@H]1C 96517519 167361647 /nfs/dbraw/zinc/36/16/47/167361647.db2.gz QKYJAPRPTBRPTA-NKWVEPMBSA-N 0 3 185.223 0.322 50 0 ACAAHN CCOC(=O)[C@H]1CCN(C)C1 37758662 167362133 /nfs/dbraw/zinc/36/21/33/167362133.db2.gz DHWKOWPDAGMVOD-ZETCQYMHSA-N 0 3 157.213 0.501 50 0 in-vitro ACAAHN CCOC(=O)[C@H]1CCCN(C)C1 155204 167362296 /nfs/dbraw/zinc/36/22/96/167362296.db2.gz VFJJNMLPRDRTCO-QMMMGPOBSA-N 0 3 171.240 0.891 50 0 in-vitro ACAAHN CCOC(=O)[C@H]1CNCCS1 90470900 167363457 /nfs/dbraw/zinc/36/34/57/167363457.db2.gz VJRQGYGWAYZJHI-ZCFIWIBFSA-N 0 3 175.253 0.255 50 0 ACAAHN CCOC(=O)[C@H]1CN2CCC1CC2 3171391 167364630 /nfs/dbraw/zinc/36/46/30/167364630.db2.gz ZNYZKXCVJJQSEU-VIFPVBQESA-N 0 3 183.251 0.891 50 0 in-vitro ACAAHN CCOC(=O)[C@]1(O)CN2CCC1CC2 392756 167367323 /nfs/dbraw/zinc/36/73/23/167367323.db2.gz FBZKUNAGFJRJJT-JTQLQIEISA-N 0 3 199.250 0.006 50 0 ACAAHN CCOC(=O)c1cc2c([nH]1)CCNC2 40448912 167369939 /nfs/dbraw/zinc/36/99/39/167369939.db2.gz DLTWHLZZIAFDGB-UHFFFAOYSA-N 0 3 194.234 0.837 50 0 ACAAHN CCOC(=O)c1cc2c([nH]1)CNCC2 59217732 167370287 /nfs/dbraw/zinc/37/02/87/167370287.db2.gz MMPCEQUSDNZYMA-UHFFFAOYSA-N 0 3 194.234 0.837 50 0 ACAAHN CCOC(=O)c1ccc[nH]c1=NN 74941344 167371190 /nfs/dbraw/zinc/37/11/90/167371190.db2.gz WUTSCQRRPAROJE-UHFFFAOYSA-N 0 3 181.195 0.544 50 0 ACAAHN CCOC(=O)c1cccc(CN)n1 49587143 167371682 /nfs/dbraw/zinc/37/16/82/167371682.db2.gz SAHOZFWRWQZFCH-UHFFFAOYSA-N 0 3 180.207 0.717 50 0 in-vitro ACAAHN CCOC(=O)c1ccnc(CN)c1 35287418 167372710 /nfs/dbraw/zinc/37/27/10/167372710.db2.gz UOIRVEMYVCNPQJ-UHFFFAOYSA-N 0 3 180.207 0.717 50 0 in-vitro ACAAHN CCOC(=O)c1ccc(NN)nc1 70461110 167372749 /nfs/dbraw/zinc/37/27/49/167372749.db2.gz SURXNMWQQYCEDX-UHFFFAOYSA-N 0 3 181.195 0.544 50 0 ACAAHN CCOC(=O)c1cccnc1CN 95642057 167372856 /nfs/dbraw/zinc/37/28/56/167372856.db2.gz MFXGPGNNLRCMNW-UHFFFAOYSA-N 0 3 180.207 0.717 50 0 ACAAHN CCOC(=O)c1ccc(CN)nc1 35287368 167372865 /nfs/dbraw/zinc/37/28/65/167372865.db2.gz YPRBNFRLIKIHST-UHFFFAOYSA-N 0 3 180.207 0.717 50 0 in-vitro ACAAHN CCOC(=O)c1n[nH]c2c1CCNC2 104538795 167375412 /nfs/dbraw/zinc/37/54/12/167375412.db2.gz YPZLQVWKOHWDMZ-UHFFFAOYSA-N 0 3 195.222 0.232 50 0 ACAAHN CCOC(=O)c1cncc(CN)c1 75844832 167375557 /nfs/dbraw/zinc/37/55/57/167375557.db2.gz ZEPHZCNXTWXIND-UHFFFAOYSA-N 0 3 180.207 0.717 50 0 ACAAHN CCOC(=O)c1nc[nH]c1CN 91305671 167377799 /nfs/dbraw/zinc/37/77/99/167377799.db2.gz TWRZLDQFXPGVSE-UHFFFAOYSA-N 0 3 169.184 0.045 50 0 in-vitro ACAAHN CCOC(=O)c1occc1CN 4344268 167378835 /nfs/dbraw/zinc/37/88/35/167378835.db2.gz VMWKGDKBZQIXCS-UHFFFAOYSA-N 0 3 169.180 0.915 50 0 ACAAHN CCOC(CN)OCC 404274 167379548 /nfs/dbraw/zinc/37/95/48/167379548.db2.gz HJKLEAOXCZIMPI-UHFFFAOYSA-N 0 3 133.191 0.344 50 0 in-vitro ACAAHN CCOC(OCC)[C@@H](C)N 20216979 167379569 /nfs/dbraw/zinc/37/95/69/167379569.db2.gz MLTOHCRTGWUMIR-ZCFIWIBFSA-N 0 3 147.218 0.733 50 0 ACAAHN CCOC1(C)CNC1 214656163 167379748 /nfs/dbraw/zinc/37/97/48/167379748.db2.gz ASXVCTNOIKOUIL-UHFFFAOYSA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CCOC(CNC)OCC 4758541 167380001 /nfs/dbraw/zinc/38/00/01/167380001.db2.gz GHTDAXTYNRRXEC-UHFFFAOYSA-N 0 3 147.218 0.605 50 0 in-vitro ACAAHN CCOC(CN(C)C)OCC 4743574 167380442 /nfs/dbraw/zinc/38/04/42/167380442.db2.gz SSFAUOAQOOISRQ-UHFFFAOYSA-N 0 3 161.245 0.947 50 0 in-vitro ACAAHN CCOC(OCC)[C@H](C)N 20216980 167381173 /nfs/dbraw/zinc/38/11/73/167381173.db2.gz MLTOHCRTGWUMIR-LURJTMIESA-N 0 3 147.218 0.733 50 0 ACAAHN CCOCCCNC(=O)C(C)(C)N 40920283 167386465 /nfs/dbraw/zinc/38/64/65/167386465.db2.gz OCVGVUSVRMMUTK-UHFFFAOYSA-N 0 3 188.271 0.267 50 0 ACAAHN CCOCCOC1CNC1 42769741 167392217 /nfs/dbraw/zinc/39/22/17/167392217.db2.gz WVYQXTJUSKZXFO-UHFFFAOYSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN CC[C@@H](C)[C@@H](N)C(=O)NC(C)C 19474061 167486933 /nfs/dbraw/zinc/48/69/33/167486933.db2.gz VCUPSOZUSVGUIK-HTQZYQBOSA-N 0 3 172.272 0.884 50 0 ACAAHN CC[C@@H](N)C(=O)N[C@@H]1CCCOC1 71023771 167518395 /nfs/dbraw/zinc/51/83/95/167518395.db2.gz ZPESVZMFGMSOLR-HTQZYQBOSA-N 0 3 186.255 0.019 50 0 ACAAHN CC[C@@H](N)C(=O)NC(C)C 36871011 167520823 /nfs/dbraw/zinc/52/08/23/167520823.db2.gz NBUVGYHBTQAFMN-ZCFIWIBFSA-N 0 3 144.218 0.248 50 0 ACAAHN CC[C@@H](N)C(N)=O 71621754 167521780 /nfs/dbraw/zinc/52/17/80/167521780.db2.gz HNNJFUDLLWOVKZ-GSVOUGTGSA-N 0 3 102.137 0.259 50 0 in-vitro ACAAHN CC[C@@H](N)c1ncc[nH]1 36912368 167528943 /nfs/dbraw/zinc/52/89/43/167528943.db2.gz IAADPEJYEZPFOT-RXMQYKEDSA-N 0 3 125.175 0.820 50 0 in-vitro ACAAHN CC[C@@H]1CNC[C@@]2(CCCOC2)O1 83472288 167560640 /nfs/dbraw/zinc/56/06/40/167560640.db2.gz WHSSJFUJDIVDQW-NXEZZACHSA-N 0 3 185.267 0.934 50 0 in-vitro ACAAHN CC[C@H]1CNCCC1=O 38250898 167691864 /nfs/dbraw/zinc/69/18/64/167691864.db2.gz OIKJFJVXBZTLGL-LURJTMIESA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN CCc1nn2cc(CN)nc2s1 20221843 167782185 /nfs/dbraw/zinc/78/21/85/167782185.db2.gz ARPICECESPVCEA-UHFFFAOYSA-N 0 3 182.252 0.812 50 0 ACAAHN CCc1nn(C)c(OC)c1CN 90225696 167784250 /nfs/dbraw/zinc/78/42/50/167784250.db2.gz CBQWQAQDDYPUOV-UHFFFAOYSA-N 0 3 169.228 0.450 50 0 in-vitro ACAAHN CCn1nc(CO)c2c1CCNC2 49584936 167809460 /nfs/dbraw/zinc/80/94/60/167809460.db2.gz RRCPHOTWOUQSPU-UHFFFAOYSA-N 0 3 181.239 0.041 50 0 in-vitro ACAAHN CN(C)C[C@@H](O)c1ccc(O)cc1 35986314 167844405 /nfs/dbraw/zinc/84/44/05/167844405.db2.gz WMSYKJQBWJUMLL-SNVBAGLBSA-N 0 3 181.235 0.987 50 0 ACAAHN CN(C)Cc1ncn2c1CNCC2 82396326 167845415 /nfs/dbraw/zinc/84/54/15/167845415.db2.gz ARSFPZCGIDWGHT-UHFFFAOYSA-N 0 3 180.255 0.048 50 0 ACAAHN CN1C(=O)c2ccccc2[C@H]1CN 75566633 167897278 /nfs/dbraw/zinc/89/72/78/167897278.db2.gz XCWLYFPMRHWWAG-SECBINFHSA-N 0 3 176.219 0.772 50 0 ACAAHN CN1C(=O)c2ccc(CN)cc2C1=O 82397433 167897710 /nfs/dbraw/zinc/89/77/10/167897710.db2.gz JPFDPLLUJYANED-UHFFFAOYSA-N 0 3 190.202 0.371 50 0 ACAAHN CN1C(=O)c2ccccc2[C@@H]1CN 75566635 167897767 /nfs/dbraw/zinc/89/77/67/167897767.db2.gz XCWLYFPMRHWWAG-VIFPVBQESA-N 0 3 176.219 0.772 50 0 ACAAHN CNC(=O)CN1CCCCC1 41362315 167954118 /nfs/dbraw/zinc/95/41/18/167954118.db2.gz LWBHDKQIAWVWQZ-UHFFFAOYSA-N 0 3 156.229 0.218 50 0 ACAAHN CNC(=O)CN1C[C@H](C)C[C@@H](C)C1 41363034 167956326 /nfs/dbraw/zinc/95/63/26/167956326.db2.gz OQDNVVQCKWELKM-RKDXNWHRSA-N 0 3 184.283 0.710 50 0 ACAAHN CNC[C@@H](O)C(F)(F)F 82680433 168004831 /nfs/dbraw/zinc/00/48/31/168004831.db2.gz KUWNPQGEOONMLR-GSVOUGTGSA-N 0 3 143.108 0.129 50 0 in-vitro ACAAHN CNC[C@@H](O)c1ccco1 11802904 168008303 /nfs/dbraw/zinc/00/83/03/168008303.db2.gz PLZGRWOGYMZWLZ-ZCFIWIBFSA-N 0 3 141.170 0.532 50 0 ACAAHN CNC[C@H](O)C(F)(F)F 82680432 168010643 /nfs/dbraw/zinc/01/06/43/168010643.db2.gz KUWNPQGEOONMLR-VKHMYHEASA-N 0 3 143.108 0.129 50 0 in-vitro ACAAHN CNCc1c(C)n[nH]c1C 19735517 168015172 /nfs/dbraw/zinc/01/51/72/168015172.db2.gz FGGCEAQMRNSHCC-UHFFFAOYSA-N 0 3 139.202 0.746 50 0 in-vitro ACAAHN CNCc1c[nH]cn1 54762812 168015377 /nfs/dbraw/zinc/01/53/77/168015377.db2.gz VYAFJWHVHCBQBJ-UHFFFAOYSA-N 0 3 111.148 0.129 50 0 ACAAHN CNCc1cnc[nH]1 54762812 168015379 /nfs/dbraw/zinc/01/53/79/168015379.db2.gz VYAFJWHVHCBQBJ-UHFFFAOYSA-N 0 3 111.148 0.129 50 0 ACAAHN CNCc1c(C)nn(CCOC)c1C 37507106 168015860 /nfs/dbraw/zinc/01/58/60/168015860.db2.gz BLAARAINTMTXKC-UHFFFAOYSA-N 0 3 197.282 0.866 50 0 in-vitro ACAAHN CNCc1c(Cl)cnn1C 2534197 168015870 /nfs/dbraw/zinc/01/58/70/168015870.db2.gz VGAVKZICXWWONA-UHFFFAOYSA-N 0 3 159.620 0.793 50 0 ACAAHN CNCc1c[nH]c(C)n1 54797652 168015949 /nfs/dbraw/zinc/01/59/49/168015949.db2.gz FHIOHBFRXRJQHY-UHFFFAOYSA-N 0 3 125.175 0.438 50 0 ACAAHN CNCc1cnc(C)[nH]1 54797652 168015950 /nfs/dbraw/zinc/01/59/50/168015950.db2.gz FHIOHBFRXRJQHY-UHFFFAOYSA-N 0 3 125.175 0.438 50 0 ACAAHN CNCc1c(C)nn(C)c1C 2388768 168016036 /nfs/dbraw/zinc/01/60/36/168016036.db2.gz DBORGGVCQYVMEP-UHFFFAOYSA-N 0 3 153.229 0.756 50 0 in-vitro ACAAHN CNCc1cc(C)n(C)n1 4277271 168016107 /nfs/dbraw/zinc/01/61/07/168016107.db2.gz CUUKYAXSSNWKLV-UHFFFAOYSA-N 0 3 139.202 0.448 50 0 ACAAHN CNCc1cc(C)nn1C 12370159 168016147 /nfs/dbraw/zinc/01/61/47/168016147.db2.gz RTTFXSJNRLYKMF-UHFFFAOYSA-N 0 3 139.202 0.448 50 0 ACAAHN CNCc1cc(C)n[nH]1 4453800 168016158 /nfs/dbraw/zinc/01/61/58/168016158.db2.gz HEWBDSWDDPJBLU-UHFFFAOYSA-N 0 3 125.175 0.438 50 0 in-vitro ACAAHN CNCc1cc(OC)ccn1 19090608 168016199 /nfs/dbraw/zinc/01/61/99/168016199.db2.gz HWYQBQSYCFSEKV-UHFFFAOYSA-N 0 3 152.197 0.810 50 0 in-vitro ACAAHN CNCc1cc(C)no1 12370188 168016587 /nfs/dbraw/zinc/01/65/87/168016587.db2.gz UQKWKRSUELRKSK-UHFFFAOYSA-N 0 3 126.159 0.702 50 0 in-vitro ACAAHN CNCc1cc(COC)n[nH]1 4344215 168016696 /nfs/dbraw/zinc/01/66/96/168016696.db2.gz LPVYZFDYHWFLKA-UHFFFAOYSA-N 0 3 155.201 0.276 50 0 ACAAHN CNCc1ccc(OC)nc1 51523719 168017604 /nfs/dbraw/zinc/01/76/04/168017604.db2.gz OTFOOSOJJVETBP-UHFFFAOYSA-N 0 3 152.197 0.810 50 0 ACAAHN CNCc1cccc(C(N)=O)c1 19505295 168017855 /nfs/dbraw/zinc/01/78/55/168017855.db2.gz PQFGHODEZJAWEU-UHFFFAOYSA-N 0 3 164.208 0.505 50 0 ACAAHN CNCc1ccc(CO)o1 21982666 168018079 /nfs/dbraw/zinc/01/80/79/168018079.db2.gz YNROOCMHXMKDGB-UHFFFAOYSA-N 0 3 141.170 0.491 50 0 in-vitro ACAAHN CNCc1ccc2c(c1)NC(=O)CO2 62521526 168018216 /nfs/dbraw/zinc/01/82/16/168018216.db2.gz NPQGPYMETFFTMC-UHFFFAOYSA-N 0 3 192.218 0.737 50 0 in-vitro ACAAHN CNCc1ccc(OC)cn1 83119755 168018257 /nfs/dbraw/zinc/01/82/57/168018257.db2.gz OBZUNPXMJPOKEY-UHFFFAOYSA-N 0 3 152.197 0.810 50 0 in-vitro ACAAHN CNCc1cccc(OC)n1 51523626 168018484 /nfs/dbraw/zinc/01/84/84/168018484.db2.gz ZCDSYDMWOVSOBD-UHFFFAOYSA-N 0 3 152.197 0.810 50 0 in-vitro ACAAHN CNCc1ccc(C(=O)OC)o1 16942441 168018589 /nfs/dbraw/zinc/01/85/89/168018589.db2.gz RZWXPMCDQFYGGE-UHFFFAOYSA-N 0 3 169.180 0.786 50 0 in-vitro ACAAHN CNCc1ccc(N2CCOCC2)o1 20357698 168018731 /nfs/dbraw/zinc/01/87/31/168018731.db2.gz FXDPDCAYVFRPFC-UHFFFAOYSA-N 0 3 196.250 0.836 50 0 ACAAHN CNCc1cccc(N)n1 39050966 168018790 /nfs/dbraw/zinc/01/87/90/168018790.db2.gz SBPDPCGVLAGBDD-UHFFFAOYSA-N 0 3 137.186 0.383 50 0 ACAAHN CNCc1ccc(C(=O)OC)cn1 82045911 168019255 /nfs/dbraw/zinc/01/92/55/168019255.db2.gz PKYCRULWUHRDJV-UHFFFAOYSA-N 0 3 180.207 0.588 50 0 ACAAHN CNCc1ccc(S(C)(=O)=O)cc1 44353072 168019258 /nfs/dbraw/zinc/01/92/58/168019258.db2.gz FCSGUPZFOJUBOL-UHFFFAOYSA-N 0 3 199.275 0.810 50 0 in-vitro ACAAHN CNCc1cncc(F)c1 69049542 168019537 /nfs/dbraw/zinc/01/95/37/168019537.db2.gz QLZVZSJLHZNQMB-UHFFFAOYSA-N 0 3 140.161 0.940 50 0 ACAAHN CNCc1cnc(NC)nc1 42384135 168019542 /nfs/dbraw/zinc/01/95/42/168019542.db2.gz KNPNIGWUZQOHES-UHFFFAOYSA-N 0 3 152.201 0.238 50 0 ACAAHN CNCc1cn(C)nc1C 2388762 168019849 /nfs/dbraw/zinc/01/98/49/168019849.db2.gz VRIUFQOIUWBJCX-UHFFFAOYSA-N 0 3 139.202 0.448 50 0 in-vitro ACAAHN CNCc1ccnc(C)n1 22861483 168019986 /nfs/dbraw/zinc/01/99/86/168019986.db2.gz WBEUDFJDNAHJQT-UHFFFAOYSA-N 0 3 137.186 0.504 50 0 ACAAHN CNCc1c[nH]nc1C 20357700 168020032 /nfs/dbraw/zinc/02/00/32/168020032.db2.gz TYHVEYPFKAWYRG-UHFFFAOYSA-N 0 3 125.175 0.438 50 0 ACAAHN CNCc1cc[nH]n1 12394703 168020054 /nfs/dbraw/zinc/02/00/54/168020054.db2.gz FAFFFBUYETUJAQ-UHFFFAOYSA-N 0 3 111.148 0.129 50 0 in-vitro ACAAHN CNCc1cn[nH]c1 40932307 168020239 /nfs/dbraw/zinc/02/02/39/168020239.db2.gz NJHKMGYIXSECKA-UHFFFAOYSA-N 0 3 111.148 0.129 50 0 in-vitro ACAAHN CNCc1cn(C)cn1 20441559 168020273 /nfs/dbraw/zinc/02/02/73/168020273.db2.gz RSAZAAWMBSYBFM-UHFFFAOYSA-N 0 3 125.175 0.140 50 0 ACAAHN CNCc1cccnc1 167133 168020288 /nfs/dbraw/zinc/02/02/88/168020288.db2.gz MCSAQVGDZLPTBS-UHFFFAOYSA-N 0 3 122.171 0.801 50 0 in-vitro ACAAHN CNCc1ccccn1 1691719 168020297 /nfs/dbraw/zinc/02/02/97/168020297.db2.gz OOTKJPZEEVPWCR-UHFFFAOYSA-N 0 3 122.171 0.801 50 0 in-vitro ACAAHN CNCc1ccco1 394385 168020324 /nfs/dbraw/zinc/02/03/24/168020324.db2.gz DGLIOWSKNOCHEX-UHFFFAOYSA-N 0 3 111.144 0.999 50 0 ACAAHN CNCc1cnc(N(C)C)nc1 54855466 168020346 /nfs/dbraw/zinc/02/03/46/168020346.db2.gz DSEMCBZVWDDRJS-UHFFFAOYSA-N 0 3 166.228 0.262 50 0 in-vitro ACAAHN CNCc1cn2c(n1)CCCC2 82851635 168020469 /nfs/dbraw/zinc/02/04/69/168020469.db2.gz HRCATBOCKYQNJS-UHFFFAOYSA-N 0 3 165.240 0.939 50 0 in-vitro ACAAHN CNCc1ccno1 20417855 168020641 /nfs/dbraw/zinc/02/06/41/168020641.db2.gz UGRLOJZDADNMRI-UHFFFAOYSA-N 0 3 112.132 0.394 50 0 in-vitro ACAAHN CNCc1cnc(C)cn1 34977646 168020739 /nfs/dbraw/zinc/02/07/39/168020739.db2.gz VQIHQBNDRQZLLV-UHFFFAOYSA-N 0 3 137.186 0.504 50 0 in-vitro ACAAHN CNCc1ccncn1 19093483 168020766 /nfs/dbraw/zinc/02/07/66/168020766.db2.gz DFDIROLDLLFVOE-UHFFFAOYSA-N 0 3 123.159 0.196 50 0 in-vitro ACAAHN CNCc1ccnnc1 38522551 168020774 /nfs/dbraw/zinc/02/07/74/168020774.db2.gz VHMRROGPEPBRQI-UHFFFAOYSA-N 0 3 123.159 0.196 50 0 in-vitro ACAAHN CNCc1cncc(OC)c1 95761296 168020808 /nfs/dbraw/zinc/02/08/08/168020808.db2.gz UQUCOEHTKOZANI-UHFFFAOYSA-N 0 3 152.197 0.810 50 0 ACAAHN CNCc1cnc(C)nc1 48349129 168020841 /nfs/dbraw/zinc/02/08/41/168020841.db2.gz MKXZINXDIQPONN-UHFFFAOYSA-N 0 3 137.186 0.504 50 0 in-vitro ACAAHN CNCc1ccoc1 15202745 168020911 /nfs/dbraw/zinc/02/09/11/168020911.db2.gz YDXZHRKIFGGQDE-UHFFFAOYSA-N 0 3 111.144 0.999 50 0 in-vitro ACAAHN CNCc1ccnc(SC)n1 82854677 168020985 /nfs/dbraw/zinc/02/09/85/168020985.db2.gz IKPHLPMXEUSURN-UHFFFAOYSA-N 0 3 169.253 0.918 50 0 ACAAHN CNCc1ccn(C)n1 2559430 168021002 /nfs/dbraw/zinc/02/10/02/168021002.db2.gz BJOZTPFIJGKTJI-UHFFFAOYSA-N 0 3 125.175 0.140 50 0 in-vitro ACAAHN CNCc1cccn(CCOC)c1=O 82664218 168021128 /nfs/dbraw/zinc/02/11/28/168021128.db2.gz PNFHFUDDACWDFK-UHFFFAOYSA-N 0 3 196.250 0.214 50 0 ACAAHN CNCc1ccnn1C 2559431 168021158 /nfs/dbraw/zinc/02/11/58/168021158.db2.gz CHGIPIYKGPNYKT-UHFFFAOYSA-N 0 3 125.175 0.140 50 0 in-vitro ACAAHN CNCc1ccnc(N(C)C)n1 54791215 168021291 /nfs/dbraw/zinc/02/12/91/168021291.db2.gz VCBYBXAUBOKBSZ-UHFFFAOYSA-N 0 3 166.228 0.262 50 0 in-vitro ACAAHN CNCc1cccnn1 20439333 168021328 /nfs/dbraw/zinc/02/13/28/168021328.db2.gz MQEHOFSSQIQCJV-UHFFFAOYSA-N 0 3 123.159 0.196 50 0 ACAAHN CNCc1nc(C)c[nH]1 19093456 168021474 /nfs/dbraw/zinc/02/14/74/168021474.db2.gz VWPUDWHRYBWJRG-UHFFFAOYSA-N 0 3 125.175 0.438 50 0 ACAAHN CNCc1nccn1C 2559719 168021555 /nfs/dbraw/zinc/02/15/55/168021555.db2.gz YFSZWZHEKIMAJJ-UHFFFAOYSA-N 0 3 125.175 0.140 50 0 in-vitro ACAAHN CNCc1cncn1C 4277297 168021609 /nfs/dbraw/zinc/02/16/09/168021609.db2.gz YZCXLAHTHBVYGB-UHFFFAOYSA-N 0 3 125.175 0.140 50 0 in-vitro ACAAHN CNCc1cncs1 20417850 168021673 /nfs/dbraw/zinc/02/16/73/168021673.db2.gz BVDWIWZWZZLCGR-UHFFFAOYSA-N 0 3 128.200 0.863 50 0 in-vitro ACAAHN CNCc1nc(C)c(C)n1C 22861567 168021797 /nfs/dbraw/zinc/02/17/97/168021797.db2.gz PRZKTEIXJCWHRP-UHFFFAOYSA-N 0 3 153.229 0.756 50 0 ACAAHN CNCc1cnccn1 12416968 168021939 /nfs/dbraw/zinc/02/19/39/168021939.db2.gz LPLXKLMQYQPDPA-UHFFFAOYSA-N 0 3 123.159 0.196 50 0 in-vitro ACAAHN CNCc1[nH]nc2c1CCC2 26545506 168022946 /nfs/dbraw/zinc/02/29/46/168022946.db2.gz PTIKSLFKWXZDSH-UHFFFAOYSA-N 0 3 151.213 0.618 50 0 in-vitro ACAAHN CNCc1cncnc1 20441644 168022963 /nfs/dbraw/zinc/02/29/63/168022963.db2.gz XOXVBDCJZLBOAF-UHFFFAOYSA-N 0 3 123.159 0.196 50 0 ACAAHN CNCc1cnn(C)c1 2576728 168023860 /nfs/dbraw/zinc/02/38/60/168023860.db2.gz LEHGOSZFUSOULZ-UHFFFAOYSA-N 0 3 125.175 0.140 50 0 in-vitro ACAAHN CNCc1cnn(C)c1C 2388747 168024259 /nfs/dbraw/zinc/02/42/59/168024259.db2.gz GVBFGLTZOPGOSB-UHFFFAOYSA-N 0 3 139.202 0.448 50 0 in-vitro ACAAHN CNCc1ocnc1C 40447864 168025301 /nfs/dbraw/zinc/02/53/01/168025301.db2.gz CGZKXJPXXUXAOK-UHFFFAOYSA-N 0 3 126.159 0.702 50 0 ACAAHN CNCc1snnc1C 19093379 168026057 /nfs/dbraw/zinc/02/60/57/168026057.db2.gz QNLGXALTUJAMMA-UHFFFAOYSA-N 0 3 143.215 0.566 50 0 in-vitro ACAAHN CN[C@@H](C(C)=O)C(C)C 1296128 168029588 /nfs/dbraw/zinc/02/95/88/168029588.db2.gz IGDRULGCCDGCAF-SSDOTTSWSA-N 0 3 129.203 0.819 50 0 ACAAHN CN[C@@H](C)C(=O)NC(C)(C)C 20314133 168030966 /nfs/dbraw/zinc/03/09/66/168030966.db2.gz NZRFUGZHULPSLC-LURJTMIESA-N 0 3 158.245 0.509 50 0 in-vitro ACAAHN CN[C@@H](C)[C@@H](C)S(C)(=O)=O 54930330 168032531 /nfs/dbraw/zinc/03/25/31/168032531.db2.gz SFQYXJFZOHIBIU-NTSWFWBYSA-N 0 3 165.258 0.027 50 0 in-vitro ACAAHN CN[C@@H](C)c1ccncn1 19093489 168034488 /nfs/dbraw/zinc/03/44/88/168034488.db2.gz PEBCUFKRRNOSIC-LURJTMIESA-N 0 3 137.186 0.757 50 0 in-vitro ACAAHN CN[C@@H](C)c1cnn(C)c1 26545977 168035145 /nfs/dbraw/zinc/03/51/45/168035145.db2.gz KFDNTYSILYMRBA-LURJTMIESA-N 0 3 139.202 0.701 50 0 ACAAHN CN[C@@H](C)[C@H](C)S(C)(=O)=O 54930332 168035154 /nfs/dbraw/zinc/03/51/54/168035154.db2.gz SFQYXJFZOHIBIU-WDSKDSINSA-N 0 3 165.258 0.027 50 0 in-vitro ACAAHN CN[C@@H](CO)c1cccc(O)c1 38121297 168035941 /nfs/dbraw/zinc/03/59/41/168035941.db2.gz JLLOVMXOZNHCEB-VIFPVBQESA-N 0 3 167.208 0.645 50 0 ACAAHN CN[C@@H](CO)c1ccc(OC)cc1 38121315 168036096 /nfs/dbraw/zinc/03/60/96/168036096.db2.gz KGBJBGGRCRCJOK-JTQLQIEISA-N 0 3 181.235 0.948 50 0 in-vitro ACAAHN CN[C@@H](COC)c1ccccn1 19091489 168036327 /nfs/dbraw/zinc/03/63/27/168036327.db2.gz CIVVDUQQGKBETN-VIFPVBQESA-N 0 3 166.224 0.989 50 0 in-vitro ACAAHN CN[C@@H](CO)c1ccccc1 38121197 168036551 /nfs/dbraw/zinc/03/65/51/168036551.db2.gz ULIMZYAYESNNIP-VIFPVBQESA-N 0 3 151.209 0.939 50 0 in-vitro ACAAHN CN[C@@H](CC(N)=O)c1ccccc1 83612406 168037052 /nfs/dbraw/zinc/03/70/52/168037052.db2.gz YGSDBCFOQBCIJT-VIFPVBQESA-N 0 3 178.235 0.823 50 0 in-vitro ACAAHN CN[C@@H]1CCCCC1=O 5353677 168039135 /nfs/dbraw/zinc/03/91/35/168039135.db2.gz LWXRVGSVNXASAD-ZCFIWIBFSA-N 0 3 127.187 0.718 50 0 ACAAHN CN[C@@H]1CCC[C@@H]1S(C)(=O)=O 54930196 168040847 /nfs/dbraw/zinc/04/08/47/168040847.db2.gz YVKMTUPGLFXONW-RQJHMYQMSA-N 0 3 177.269 0.172 50 0 in-vitro ACAAHN CN[C@@H]1CCN(CC(F)(F)F)C1=O 49647577 168041341 /nfs/dbraw/zinc/04/13/41/168041341.db2.gz LBAHDDQZOVYEQJ-RXMQYKEDSA-N 0 3 196.172 0.369 50 0 in-vitro ACAAHN CN[C@H](C(C)=O)C(C)C 1296127 168047440 /nfs/dbraw/zinc/04/74/40/168047440.db2.gz IGDRULGCCDGCAF-ZETCQYMHSA-N 0 3 129.203 0.819 50 0 ACAAHN CN[C@H](C)C(=O)NC(C)(C)C 20314138 168048218 /nfs/dbraw/zinc/04/82/18/168048218.db2.gz NZRFUGZHULPSLC-ZCFIWIBFSA-N 0 3 158.245 0.509 50 0 in-vitro ACAAHN CN[C@H](C)[C@@H](C)S(C)(=O)=O 54930331 168050290 /nfs/dbraw/zinc/05/02/90/168050290.db2.gz SFQYXJFZOHIBIU-PHDIDXHHSA-N 0 3 165.258 0.027 50 0 in-vitro ACAAHN CN[C@H](C)[C@H](C)S(C)(=O)=O 54930333 168050522 /nfs/dbraw/zinc/05/05/22/168050522.db2.gz SFQYXJFZOHIBIU-RITPCOANSA-N 0 3 165.258 0.027 50 0 in-vitro ACAAHN CN[C@H](C)c1ccncn1 19093491 168051478 /nfs/dbraw/zinc/05/14/78/168051478.db2.gz PEBCUFKRRNOSIC-ZCFIWIBFSA-N 0 3 137.186 0.757 50 0 in-vitro ACAAHN CN[C@H](C)c1cnn(C)c1 26545981 168051943 /nfs/dbraw/zinc/05/19/43/168051943.db2.gz KFDNTYSILYMRBA-ZCFIWIBFSA-N 0 3 139.202 0.701 50 0 ACAAHN CN[C@H](CO)c1cccc(O)c1 38121298 168053510 /nfs/dbraw/zinc/05/35/10/168053510.db2.gz JLLOVMXOZNHCEB-SECBINFHSA-N 0 3 167.208 0.645 50 0 ACAAHN CN[C@H](CO)c1ccccc1 38121198 168054052 /nfs/dbraw/zinc/05/40/52/168054052.db2.gz ULIMZYAYESNNIP-SECBINFHSA-N 0 3 151.209 0.939 50 0 in-vitro ACAAHN CN[C@H](CO)c1ccc(OC)cc1 38121316 168054091 /nfs/dbraw/zinc/05/40/91/168054091.db2.gz KGBJBGGRCRCJOK-SNVBAGLBSA-N 0 3 181.235 0.948 50 0 in-vitro ACAAHN CN[C@H](CC(N)=O)c1ccccc1 83612408 168054206 /nfs/dbraw/zinc/05/42/06/168054206.db2.gz YGSDBCFOQBCIJT-SECBINFHSA-N 0 3 178.235 0.823 50 0 in-vitro ACAAHN CN[C@H](COC)c1ccccn1 19091492 168054334 /nfs/dbraw/zinc/05/43/34/168054334.db2.gz CIVVDUQQGKBETN-SECBINFHSA-N 0 3 166.224 0.989 50 0 in-vitro ACAAHN CN[C@H]1CCCCC1=O 541952 168055196 /nfs/dbraw/zinc/05/51/96/168055196.db2.gz LWXRVGSVNXASAD-LURJTMIESA-N 0 3 127.187 0.718 50 0 ACAAHN CN[C@H]1CCN(CC(F)(F)F)C1=O 49647578 168057220 /nfs/dbraw/zinc/05/72/20/168057220.db2.gz LBAHDDQZOVYEQJ-YFKPBYRVSA-N 0 3 196.172 0.369 50 0 in-vitro ACAAHN CN[C@H]1CCC[C@H]1S(C)(=O)=O 54930199 168057547 /nfs/dbraw/zinc/05/75/47/168057547.db2.gz YVKMTUPGLFXONW-NKWVEPMBSA-N 0 3 177.269 0.172 50 0 in-vitro ACAAHN CN[C@H]1CCC[C@@H]1S(C)(=O)=O 54930197 168058360 /nfs/dbraw/zinc/05/83/60/168058360.db2.gz YVKMTUPGLFXONW-BQBZGAKWSA-N 0 3 177.269 0.172 50 0 in-vitro ACAAHN CNc1cc2c(nn1)CCNC2 68587323 168065733 /nfs/dbraw/zinc/06/57/33/168065733.db2.gz IINDSJAKEDRFLJ-UHFFFAOYSA-N 0 3 164.212 0.164 50 0 in-vitro ACAAHN CNc1cccc(=O)[nH]1 39471456 168066584 /nfs/dbraw/zinc/06/65/84/168066584.db2.gz FITIAPUZOHEKLR-UHFFFAOYSA-N 0 3 124.143 0.417 50 0 in-vitro ACAAHN CNc1nc(CN)cs1 60276658 168069642 /nfs/dbraw/zinc/06/96/42/168069642.db2.gz FJSMBHSKOJEYSY-UHFFFAOYSA-N 0 3 143.215 0.644 50 0 in-vitro ACAAHN CNc1nc(CN)ccc1C 34049627 168070177 /nfs/dbraw/zinc/07/01/77/168070177.db2.gz LOOMGRLFSKWZQQ-UHFFFAOYSA-N 0 3 151.213 0.890 50 0 in-vitro ACAAHN CNc1ncc[nH]1 32190964 168072434 /nfs/dbraw/zinc/07/24/34/168072434.db2.gz ZYXHZCQMCOVXJW-UHFFFAOYSA-N 0 3 97.121 0.451 50 0 ACAAHN CNc1ncccc1CN 34308671 168072843 /nfs/dbraw/zinc/07/28/43/168072843.db2.gz IGYVKGUNRCIJDC-UHFFFAOYSA-N 0 3 137.186 0.582 50 0 in-vitro ACAAHN CNc1nccn1C 2548457 168073681 /nfs/dbraw/zinc/07/36/81/168073681.db2.gz RLXLWFPRNNKNMB-UHFFFAOYSA-N 0 3 111.148 0.462 50 0 in-vitro ACAAHN CNc1nccnc1[C@H]1CCCN1 19686645 168073815 /nfs/dbraw/zinc/07/38/15/168073815.db2.gz YOJGQPIZISBZMZ-SSDOTTSWSA-N 0 3 178.239 0.943 50 0 ACAAHN CNc1nccnc1[C@@H]1CCCN1 19686643 168074131 /nfs/dbraw/zinc/07/41/31/168074131.db2.gz YOJGQPIZISBZMZ-ZETCQYMHSA-N 0 3 178.239 0.943 50 0 ACAAHN COC(=O)/C=C/CN(C)C 34752966 168078072 /nfs/dbraw/zinc/07/80/72/168078072.db2.gz CIBYNORTVQSQMW-SNAWJCMRSA-N 0 3 143.186 0.277 50 0 in-vitro ACAAHN COC(=O)C1=CCCN(C)C1 52541469 168081587 /nfs/dbraw/zinc/08/15/87/168081587.db2.gz HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 3 155.197 0.421 50 0 endogenous,in-man ACAAHN COC(=O)C1=CCCNC1 3638105 168081949 /nfs/dbraw/zinc/08/19/49/168081949.db2.gz DYPLDWLIOGXSSE-UHFFFAOYSA-N 0 3 141.170 0.079 50 0 biogenic,in-vitro ACAAHN COC(=O)C12CCN(CC1)CC2 34370434 168082561 /nfs/dbraw/zinc/08/25/61/168082561.db2.gz IEVLTLPETASBIA-UHFFFAOYSA-N 0 3 169.224 0.645 50 0 in-vitro ACAAHN COC(=O)C12CCCN1CCC2 1859819 168082590 /nfs/dbraw/zinc/08/25/90/168082590.db2.gz HBZKVVLPFLBBNV-UHFFFAOYSA-N 0 3 169.224 0.788 50 0 ACAAHN COC(=O)C1=CC[C@@H]2CC[C@H]1N2C 53223985 168083466 /nfs/dbraw/zinc/08/34/66/168083466.db2.gz MPSNEAHFGOEKBI-VXNVDRBHSA-N 0 3 181.235 0.952 50 0 in-vitro ACAAHN COC(=O)C1CCN(C)CC1 33721132 168083739 /nfs/dbraw/zinc/08/37/39/168083739.db2.gz KYAOKPRJTMFBTQ-UHFFFAOYSA-N 0 3 157.213 0.501 50 0 in-vitro ACAAHN COC(=O)C1CN(CC2CC2)C1 74937931 168083789 /nfs/dbraw/zinc/08/37/89/168083789.db2.gz YACLUEGFRFKJJM-UHFFFAOYSA-N 0 3 169.224 0.501 50 0 in-vitro ACAAHN COC(=O)CC1CCN(C)CC1 38339261 168085911 /nfs/dbraw/zinc/08/59/11/168085911.db2.gz BMFMUHLTSDBYKC-UHFFFAOYSA-N 0 3 171.240 0.891 50 0 in-vitro ACAAHN COC(=O)CCN1CCC(O)CC1 20303455 168086524 /nfs/dbraw/zinc/08/65/24/168086524.db2.gz BMOZRIPGPNWTIO-UHFFFAOYSA-N 0 3 187.239 0.006 50 0 ACAAHN COC(=O)CCN1CCC1 1756759 168086805 /nfs/dbraw/zinc/08/68/05/168086805.db2.gz RDELIYPIRSMXOH-UHFFFAOYSA-N 0 3 143.186 0.255 50 0 ACAAHN COC(=O)CCNCc1ccncc1 36888735 168087421 /nfs/dbraw/zinc/08/74/21/168087421.db2.gz JJAFFBYTWQDDTL-UHFFFAOYSA-N 0 3 194.234 0.734 50 0 in-vitro ACAAHN COC(=O)CCN(C)C 407086 168088139 /nfs/dbraw/zinc/08/81/39/168088139.db2.gz VSFJOMFYABROHQ-UHFFFAOYSA-N 0 3 131.175 0.111 50 0 ACAAHN COC(=O)CCNCc1cccnc1 19736870 168088194 /nfs/dbraw/zinc/08/81/94/168088194.db2.gz VICHRUIARTZWPL-UHFFFAOYSA-N 0 3 194.234 0.734 50 0 in-vitro ACAAHN COC(=O)COc1ccccc1CN 37490437 168093730 /nfs/dbraw/zinc/09/37/30/168093730.db2.gz VBWGACGQUZAWFM-UHFFFAOYSA-N 0 3 195.218 0.697 50 0 ACAAHN COC(=O)C[C@@H]1CSCCN1 68577349 168094275 /nfs/dbraw/zinc/09/42/75/168094275.db2.gz WSNTWKJQAMVODS-ZCFIWIBFSA-N 0 3 175.253 0.255 50 0 ACAAHN COC(=O)C[C@@H](N)c1ccc(O)cc1 95637999 168094541 /nfs/dbraw/zinc/09/45/41/168094541.db2.gz NNIQEIHSKHWXLM-SECBINFHSA-N 0 3 195.218 0.955 50 0 in-vitro ACAAHN COC(=O)C[C@@H](N)c1cccnc1 57353603 168094892 /nfs/dbraw/zinc/09/48/92/168094892.db2.gz PNXGVJAVPWMYRQ-MRVPVSSYSA-N 0 3 180.207 0.645 50 0 in-vitro ACAAHN COC(=O)C[C@@](C)(N)c1ccncc1 86851426 168095086 /nfs/dbraw/zinc/09/50/86/168095086.db2.gz MCQWPQSPVCNQAJ-SNVBAGLBSA-N 0 3 194.234 0.819 50 0 in-vitro ACAAHN COC(=O)C[C@@H](N)c1cccc(O)c1 4298870 168095227 /nfs/dbraw/zinc/09/52/27/168095227.db2.gz PUTQBYLORMXXFS-SECBINFHSA-N 0 3 195.218 0.955 50 0 in-vitro ACAAHN COC(=O)C[C@@H](N)c1ccncc1 57353607 168095482 /nfs/dbraw/zinc/09/54/82/168095482.db2.gz KZOZDDREXRFZJK-MRVPVSSYSA-N 0 3 180.207 0.645 50 0 in-vitro ACAAHN COC(=O)C[C@@](C)(N)c1cccnc1 86851566 168095661 /nfs/dbraw/zinc/09/56/61/168095661.db2.gz DYHARZDAZLIGHV-SNVBAGLBSA-N 0 3 194.234 0.819 50 0 in-vitro ACAAHN COC(=O)C[C@](C)(N)c1cccnc1 86851568 168096384 /nfs/dbraw/zinc/09/63/84/168096384.db2.gz DYHARZDAZLIGHV-JTQLQIEISA-N 0 3 194.234 0.819 50 0 in-vitro ACAAHN COC(=O)C[C@](C)(N)c1ccncc1 86851428 168096489 /nfs/dbraw/zinc/09/64/89/168096489.db2.gz MCQWPQSPVCNQAJ-JTQLQIEISA-N 0 3 194.234 0.819 50 0 in-vitro ACAAHN COC(=O)C[C@H](N)c1ccc(O)cc1 95638298 168096552 /nfs/dbraw/zinc/09/65/52/168096552.db2.gz NNIQEIHSKHWXLM-VIFPVBQESA-N 0 3 195.218 0.955 50 0 in-vitro ACAAHN COC(=O)C[C@H](N)c1ccncc1 57353605 168096749 /nfs/dbraw/zinc/09/67/49/168096749.db2.gz KZOZDDREXRFZJK-QMMMGPOBSA-N 0 3 180.207 0.645 50 0 in-vitro ACAAHN COC(=O)C[C@H](N)c1cccc(O)c1 4298869 168096791 /nfs/dbraw/zinc/09/67/91/168096791.db2.gz PUTQBYLORMXXFS-VIFPVBQESA-N 0 3 195.218 0.955 50 0 in-vitro ACAAHN COC(=O)C[C@H](N)c1cccnc1 57353601 168096816 /nfs/dbraw/zinc/09/68/16/168096816.db2.gz PNXGVJAVPWMYRQ-QMMMGPOBSA-N 0 3 180.207 0.645 50 0 in-vitro ACAAHN COC(=O)Cc1ccc(CN)s1 88613683 168097365 /nfs/dbraw/zinc/09/73/65/168097365.db2.gz TUOYZTHDLVIWLM-UHFFFAOYSA-N 0 3 185.248 0.922 50 0 in-vitro ACAAHN COC(=O)C[C@H]1CSCCN1 68577351 168097374 /nfs/dbraw/zinc/09/73/74/168097374.db2.gz WSNTWKJQAMVODS-LURJTMIESA-N 0 3 175.253 0.255 50 0 ACAAHN COC(=O)Cn1nc(C)c(CN)c1C 36868336 168098361 /nfs/dbraw/zinc/09/83/61/168098361.db2.gz NVZHOFNQAIXUAH-UHFFFAOYSA-N 0 3 197.238 0.132 50 0 ACAAHN COC(=O)N1CCCNCC1 19815556 168101294 /nfs/dbraw/zinc/10/12/94/168101294.db2.gz SKOUREWVKIVTEP-UHFFFAOYSA-N 0 3 158.201 0.048 50 0 in-vitro ACAAHN COC(=O)[C@@H](CN)c1ccccc1 4312854 168108199 /nfs/dbraw/zinc/10/81/99/168108199.db2.gz WSDDSIXJNPGPSI-VIFPVBQESA-N 0 3 179.219 0.902 50 0 in-vitro ACAAHN COC(=O)C1C(=O)C[C@H]2CC[C@@H]1N2C 75629465 168109299 /nfs/dbraw/zinc/10/92/99/168109299.db2.gz WXEMSGQRTGSYOG-FJXKBIBVSA-N 0 3 197.234 0.211 50 0 ACAAHN COC(=O)[C@@H]1C(=O)C[C@H]2CC[C@@H]1N2C 75629465 168109300 /nfs/dbraw/zinc/10/93/00/168109300.db2.gz WXEMSGQRTGSYOG-FJXKBIBVSA-N 0 3 197.234 0.211 50 0 ACAAHN COC(=O)C1C(=O)NC[C@H]1C(C)C 75172937 168109509 /nfs/dbraw/zinc/10/95/09/168109509.db2.gz HHZXWJIRZPILAN-BQBZGAKWSA-N 0 3 185.223 0.178 50 0 ACAAHN COC(=O)[C@@H](O)[C@H](N)c1ccccc1 34382952 168109535 /nfs/dbraw/zinc/10/95/35/168109535.db2.gz WZPZWAQKLOPJEL-BDAKNGLRSA-N 0 3 195.218 0.220 50 0 in-vitro ACAAHN COC(=O)C1C(=O)NC[C@@H]1C(C)C 75172938 168110092 /nfs/dbraw/zinc/11/00/92/168110092.db2.gz HHZXWJIRZPILAN-RQJHMYQMSA-N 0 3 185.223 0.178 50 0 ACAAHN COC(=O)[C@@H]1CN2CCC1CC2 5240132 168111299 /nfs/dbraw/zinc/11/12/99/168111299.db2.gz RSOWDTALVBLZPE-MRVPVSSYSA-N 0 3 169.224 0.501 50 0 in-vitro ACAAHN COC(=O)[C@@H]1CN2CCC[C@@H]2CO1 98210260 168111956 /nfs/dbraw/zinc/11/19/56/168111956.db2.gz BTQWSGIBAROLHY-SFYZADRCSA-N 0 3 185.223 0.023 50 0 ACAAHN COC(=O)[C@@H]1CNCCSC1 299805362 168112331 /nfs/dbraw/zinc/11/23/31/168112331.db2.gz KEZNFFNOZOUUDS-ZCFIWIBFSA-N 0 3 175.253 0.112 50 0 ACAAHN COC(=O)[C@@](O)(CN)c1ccccc1 218776808 168115416 /nfs/dbraw/zinc/11/54/16/168115416.db2.gz UIFOWOCVQMAUBZ-SNVBAGLBSA-N 0 3 195.218 0.006 50 0 ACAAHN COC(=O)[C@H](CN)c1ccccc1 4312856 168119460 /nfs/dbraw/zinc/11/94/60/168119460.db2.gz WSDDSIXJNPGPSI-SECBINFHSA-N 0 3 179.219 0.902 50 0 in-vitro ACAAHN COC(=O)[C@H](O)[C@@H](N)c1ccccc1 34380925 168120471 /nfs/dbraw/zinc/12/04/71/168120471.db2.gz WZPZWAQKLOPJEL-DTWKUNHWSA-N 0 3 195.218 0.220 50 0 ACAAHN COC(=O)C1C(=O)NC[C@H]1C(C)C 75172929 168120574 /nfs/dbraw/zinc/12/05/74/168120574.db2.gz HHZXWJIRZPILAN-NKWVEPMBSA-N 0 3 185.223 0.178 50 0 ACAAHN COC(=O)[C@H](O)[C@H](N)c1ccccc1 34382951 168120989 /nfs/dbraw/zinc/12/09/89/168120989.db2.gz WZPZWAQKLOPJEL-RKDXNWHRSA-N 0 3 195.218 0.220 50 0 ACAAHN COC(=O)C1C(=O)C[C@H]2CC[C@@H]1N2C 33338142 168121161 /nfs/dbraw/zinc/12/11/61/168121161.db2.gz WXEMSGQRTGSYOG-BKPPORCPSA-N 0 3 197.234 0.211 50 0 ACAAHN COC(=O)[C@H]1C(=O)C[C@H]2CC[C@@H]1N2C 33338142 168121164 /nfs/dbraw/zinc/12/11/64/168121164.db2.gz WXEMSGQRTGSYOG-BKPPORCPSA-N 0 3 197.234 0.211 50 0 ACAAHN COC(=O)C1C(=O)NC[C@@H]1C(C)C 75172936 168121324 /nfs/dbraw/zinc/12/13/24/168121324.db2.gz HHZXWJIRZPILAN-RNFRBKRXSA-N 0 3 185.223 0.178 50 0 ACAAHN COC(=O)[C@H]1CNCCSC1 299805361 168122381 /nfs/dbraw/zinc/12/23/81/168122381.db2.gz KEZNFFNOZOUUDS-LURJTMIESA-N 0 3 175.253 0.112 50 0 ACAAHN COC(=O)[C@](O)(CN)c1ccccc1 218776890 168124552 /nfs/dbraw/zinc/12/45/52/168124552.db2.gz UIFOWOCVQMAUBZ-JTQLQIEISA-N 0 3 195.218 0.006 50 0 ACAAHN COC(=O)c1cc(C(C)(C)N)no1 238850895 168127343 /nfs/dbraw/zinc/12/73/43/168127343.db2.gz DHWNKZVNXLZHIY-UHFFFAOYSA-N 0 3 184.195 0.655 50 0 in-vitro ACAAHN COC(=O)c1c[nH]c2ncnc(N)c12 39083794 168127602 /nfs/dbraw/zinc/12/76/02/168127602.db2.gz CZYXVFNNUIUREC-UHFFFAOYSA-N 0 3 192.178 0.327 50 0 ACAAHN COC(=O)c1cc(CN)cs1 6658181 168128583 /nfs/dbraw/zinc/12/85/83/168128583.db2.gz XQNRXJWIFJQYPP-UHFFFAOYSA-N 0 3 171.221 0.993 50 0 in-vitro ACAAHN COC(=O)c1cc(CN)c(C)o1 40539170 168129385 /nfs/dbraw/zinc/12/93/85/168129385.db2.gz JMQFTBDKRHEIJC-UHFFFAOYSA-N 0 3 169.180 0.833 50 0 ACAAHN COC(=O)c1ccc(CN)cn1 58041637 168130008 /nfs/dbraw/zinc/13/00/08/168130008.db2.gz JNHVMTSSEFMSCD-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 ACAAHN COC(=O)c1ccc(C(=N)N)nc1 67173618 168130191 /nfs/dbraw/zinc/13/01/91/168130191.db2.gz FCKVILMKYGGNPE-UHFFFAOYSA-N 0 3 179.179 0.152 50 0 ACAAHN COC(=O)c1ccc(CN)c(OC)c1 58826979 168130211 /nfs/dbraw/zinc/13/02/11/168130211.db2.gz NNOBUPILNNMONK-UHFFFAOYSA-N 0 3 195.218 0.941 50 0 ACAAHN COC(=O)c1ccc(CN)nc1 39168269 168130312 /nfs/dbraw/zinc/13/03/12/168130312.db2.gz WGPAOTBWPMCFMM-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 in-vitro ACAAHN COC(=O)c1cc2n(n1)CCCNC2 67688751 168130383 /nfs/dbraw/zinc/13/03/83/168130383.db2.gz ZPFCQMQPPWBKRD-UHFFFAOYSA-N 0 3 195.222 0.163 50 0 ACAAHN COC(=O)c1ccc(CN)[nH]1 45792911 168130896 /nfs/dbraw/zinc/13/08/96/168130896.db2.gz XNERWJGKTKYMRU-UHFFFAOYSA-N 0 3 154.169 0.260 50 0 ACAAHN COC(=O)c1ccc(C(=N)NO)cc1 14007568 168130915 /nfs/dbraw/zinc/13/09/15/168130915.db2.gz IGHWNCLZGNNKBN-UHFFFAOYSA-N 0 3 194.190 0.777 50 0 in-vitro ACAAHN COC(=O)c1ccc(NN)nc1 88611549 168131883 /nfs/dbraw/zinc/13/18/83/168131883.db2.gz WLNMKEVJMIJKLQ-UHFFFAOYSA-N 0 3 167.168 0.154 50 0 in-vitro ACAAHN COC(=O)c1ccc([C@H](N)CO)cc1 72197717 168131893 /nfs/dbraw/zinc/13/18/93/168131893.db2.gz MFAVCDGFBDRLGW-SECBINFHSA-N 0 3 195.218 0.465 50 0 ACAAHN COC(=O)c1ccc(CN)s1 16942536 168132559 /nfs/dbraw/zinc/13/25/59/168132559.db2.gz KEAKUFQPSKQXOG-UHFFFAOYSA-N 0 3 171.221 0.993 50 0 ACAAHN COC(=O)c1ccc([C@@H](N)CO)cc1 72197718 168132592 /nfs/dbraw/zinc/13/25/92/168132592.db2.gz MFAVCDGFBDRLGW-VIFPVBQESA-N 0 3 195.218 0.465 50 0 in-vitro ACAAHN COC(=O)c1ccnc(CN)c1 35269698 168133610 /nfs/dbraw/zinc/13/36/10/168133610.db2.gz SJROINROTNRUMX-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 in-vitro ACAAHN COC(=O)c1ccccc1CN 1494942 168133764 /nfs/dbraw/zinc/13/37/64/168133764.db2.gz RBTRYPAYLTVGDV-UHFFFAOYSA-N 0 3 165.192 0.932 50 0 in-vitro ACAAHN COC(=O)c1cccc(CN)n1 21985017 168134047 /nfs/dbraw/zinc/13/40/47/168134047.db2.gz BXSRCFBJJKYNGE-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 ACAAHN COC(=O)c1cccc([C@@H](N)CO)c1 72197722 168134295 /nfs/dbraw/zinc/13/42/95/168134295.db2.gz KKARUQMLVLNEAR-VIFPVBQESA-N 0 3 195.218 0.465 50 0 ACAAHN COC(=O)c1cccnc1CN 38433939 168134605 /nfs/dbraw/zinc/13/46/05/168134605.db2.gz PIKGZGDTIQDIGI-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 ACAAHN COC(=O)c1cccc([C@H](N)CO)c1 72197721 168134681 /nfs/dbraw/zinc/13/46/81/168134681.db2.gz KKARUQMLVLNEAR-SECBINFHSA-N 0 3 195.218 0.465 50 0 ACAAHN COC(=O)c1cncc(CN)c1 35567315 168135510 /nfs/dbraw/zinc/13/55/10/168135510.db2.gz ZQWJKAICQACUJX-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 ACAAHN COC(=O)c1conc1C(C)(C)N 225615571 168136890 /nfs/dbraw/zinc/13/68/90/168136890.db2.gz FGWZYWMASUOKCT-UHFFFAOYSA-N 0 3 184.195 0.655 50 0 ACAAHN COC(=O)c1coc([C@@H]2CCCN2)n1 40449182 168137119 /nfs/dbraw/zinc/13/71/19/168137119.db2.gz FABYPAGJJIKGML-LURJTMIESA-N 0 3 196.206 0.886 50 0 ACAAHN COC(=O)c1coc([C@H]2CCCN2)n1 40449183 168137421 /nfs/dbraw/zinc/13/74/21/168137421.db2.gz FABYPAGJJIKGML-ZCFIWIBFSA-N 0 3 196.206 0.886 50 0 ACAAHN COC(=O)c1csc(CN)c1 88346569 168138062 /nfs/dbraw/zinc/13/80/62/168138062.db2.gz FAKZZAPTCZOFFW-UHFFFAOYSA-N 0 3 171.221 0.993 50 0 ACAAHN COC(=O)c1sccc1CN 95836008 168139589 /nfs/dbraw/zinc/13/95/89/168139589.db2.gz MMWQALKHHPSNNY-UHFFFAOYSA-N 0 3 171.221 0.993 50 0 ACAAHN COC(=O)c1occc1CN 35222874 168139721 /nfs/dbraw/zinc/13/97/21/168139721.db2.gz LKHOUCFXRXRDSA-UHFFFAOYSA-N 0 3 155.153 0.525 50 0 in-vitro ACAAHN COC(CN)(OC)c1ccccn1 58519984 168140766 /nfs/dbraw/zinc/14/07/66/168140766.db2.gz ACJPYSBVTJPXNZ-UHFFFAOYSA-N 0 3 182.223 0.486 50 0 ACAAHN COC(CN1CCCC1)OC 85350957 168141230 /nfs/dbraw/zinc/14/12/30/168141230.db2.gz BTQXGQXFTHPBEW-UHFFFAOYSA-N 0 3 159.229 0.701 50 0 in-vitro ACAAHN COC(CN(C)C)OC 2539323 168141295 /nfs/dbraw/zinc/14/12/95/168141295.db2.gz HUYAEQCJNXODLQ-UHFFFAOYSA-N 0 3 133.191 0.167 50 0 ACAAHN COC1(OC)CCCNC1 83267969 168144462 /nfs/dbraw/zinc/14/44/62/168144462.db2.gz OIAVZDKLELDXNJ-UHFFFAOYSA-N 0 3 145.202 0.359 50 0 ACAAHN CN[C@@H]1CCC[C@H]1S(C)(=O)=O 54930198 168041611 /nfs/dbraw/zinc/04/16/11/168041611.db2.gz YVKMTUPGLFXONW-RNFRBKRXSA-N 0 3 177.269 0.172 50 0 in-vitro ACAAHN COCC(=O)Nc1cccc(CN)c1 12946180 168149948 /nfs/dbraw/zinc/14/99/48/168149948.db2.gz GELYYDIAMIVAAO-UHFFFAOYSA-N 0 3 194.234 0.730 50 0 in-vitro ACAAHN COCCCNC(=O)[C@H](N)C(C)C 36926696 168154136 /nfs/dbraw/zinc/15/41/36/168154136.db2.gz VFRGDPRRJHDCQW-MRVPVSSYSA-N 0 3 188.271 0.122 50 0 ACAAHN COCCCN(C)CCn1cccn1 97160109 168154395 /nfs/dbraw/zinc/15/43/95/168154395.db2.gz GLGCLVOFEYTXEB-UHFFFAOYSA-N 0 3 197.282 0.851 50 0 ACAAHN COCCCNC(=O)[C@@H](N)C(C)C 11958301 168155040 /nfs/dbraw/zinc/15/50/40/168155040.db2.gz VFRGDPRRJHDCQW-QMMMGPOBSA-N 0 3 188.271 0.122 50 0 ACAAHN COCCCOC1CNC1 42769833 168156109 /nfs/dbraw/zinc/15/61/09/168156109.db2.gz VMXPYEXAUPRHIC-UHFFFAOYSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN COCCN(C)CCOC 32250787 168158217 /nfs/dbraw/zinc/15/82/17/168158217.db2.gz WOMNOVKEEOBOTB-UHFFFAOYSA-N 0 3 147.218 0.211 50 0 ACAAHN COCCN(C)C 15119417 168158339 /nfs/dbraw/zinc/15/83/39/168158339.db2.gz HMVFITKXZCNKSS-UHFFFAOYSA-N 0 3 103.165 0.194 50 0 ACAAHN COCCN(C)CCC(=O)OC 34925159 168158759 /nfs/dbraw/zinc/15/87/59/168158759.db2.gz XWWRGUHDMJJGMD-UHFFFAOYSA-N 0 3 175.228 0.128 50 0 ACAAHN COCCN1CCC(O)CC1 39060315 168159481 /nfs/dbraw/zinc/15/94/81/168159481.db2.gz AIWUZVDERRAYFV-UHFFFAOYSA-N 0 3 159.229 0.090 50 0 in-vitro ACAAHN COCCN1CCC[C@H](O)C1 49932446 168161225 /nfs/dbraw/zinc/16/12/25/168161225.db2.gz JPLSYUDDYUGXQU-QMMMGPOBSA-N 0 3 159.229 0.090 50 0 in-vitro ACAAHN COCCN1CCC(CO)CC1 19089181 168161675 /nfs/dbraw/zinc/16/16/75/168161675.db2.gz PTNHYVCQMCBKIS-UHFFFAOYSA-N 0 3 173.256 0.337 50 0 in-vitro ACAAHN COCCN1CCC[C@@H](O)C1 49932447 168161763 /nfs/dbraw/zinc/16/17/63/168161763.db2.gz JPLSYUDDYUGXQU-MRVPVSSYSA-N 0 3 159.229 0.090 50 0 in-vitro ACAAHN COCCNCc1c(C)nn(C)c1C 11920321 168165746 /nfs/dbraw/zinc/16/57/46/168165746.db2.gz KHYLVJPAICJMIW-UHFFFAOYSA-N 0 3 197.282 0.773 50 0 in-vitro ACAAHN COCCNC(=O)[C@H](N)CC(C)C 19519447 168166014 /nfs/dbraw/zinc/16/60/14/168166014.db2.gz CWXFLZLSSFQJFN-MRVPVSSYSA-N 0 3 188.271 0.122 50 0 ACAAHN COCCNC(=O)[C@@H](N)CC(C)C 11960900 168166726 /nfs/dbraw/zinc/16/67/26/168166726.db2.gz CWXFLZLSSFQJFN-QMMMGPOBSA-N 0 3 188.271 0.122 50 0 in-vitro ACAAHN COCCNCc1ccncc1 7274778 168167442 /nfs/dbraw/zinc/16/74/42/168167442.db2.gz VBNYWGQQJIOOFJ-UHFFFAOYSA-N 0 3 166.224 0.818 50 0 in-vitro ACAAHN COCCNCc1cccn1C 16382575 168168038 /nfs/dbraw/zinc/16/80/38/168168038.db2.gz CJGDDTUSCTYPSQ-UHFFFAOYSA-N 0 3 168.240 0.761 50 0 ACAAHN COCCNCc1cccnc1 7274776 168168193 /nfs/dbraw/zinc/16/81/93/168168193.db2.gz SFOQTGDGRQEINN-UHFFFAOYSA-N 0 3 166.224 0.818 50 0 in-vitro ACAAHN COCCNCc1cnn(C)c1 11920299 168168197 /nfs/dbraw/zinc/16/81/97/168168197.db2.gz QTJBDRHCCNCVDW-UHFFFAOYSA-N 0 3 169.228 0.156 50 0 in-vitro ACAAHN COCCNCc1ccnn1C 36901032 168168616 /nfs/dbraw/zinc/16/86/16/168168616.db2.gz VDEZQKWQEXPHQV-UHFFFAOYSA-N 0 3 169.228 0.156 50 0 in-vitro ACAAHN COCCNCc1cncs1 54769795 168168678 /nfs/dbraw/zinc/16/86/78/168168678.db2.gz DXNSGFQKBOQPSB-UHFFFAOYSA-N 0 3 172.253 0.879 50 0 in-vitro ACAAHN COCCOc1ccc(CN)cn1 19267228 168171197 /nfs/dbraw/zinc/17/11/97/168171197.db2.gz UTHBNFPZTQYWNE-UHFFFAOYSA-N 0 3 182.223 0.566 50 0 in-vitro ACAAHN COCCOc1cc(CN)ccn1 19265910 168171311 /nfs/dbraw/zinc/17/13/11/168171311.db2.gz BRDQWKRPHMUHJI-UHFFFAOYSA-N 0 3 182.223 0.566 50 0 ACAAHN COCCOc1ncccc1CN 19384828 168171630 /nfs/dbraw/zinc/17/16/30/168171630.db2.gz IOWOFWHVCQMKGA-UHFFFAOYSA-N 0 3 182.223 0.566 50 0 ACAAHN COCC[C@@H]1CNCCO1 19090938 168172552 /nfs/dbraw/zinc/17/25/52/168172552.db2.gz JNWROOKZZWOBBE-SSDOTTSWSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN COCC[C@@H]1COCCN1 82102882 168173637 /nfs/dbraw/zinc/17/36/37/168173637.db2.gz LPMJNTWDLFFUHL-SSDOTTSWSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN COCC[C@H]1CNCCO1 19090941 168174963 /nfs/dbraw/zinc/17/49/63/168174963.db2.gz JNWROOKZZWOBBE-ZETCQYMHSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN COCC[C@H]1COCCN1 82102883 168175648 /nfs/dbraw/zinc/17/56/48/168175648.db2.gz LPMJNTWDLFFUHL-ZETCQYMHSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN COCCn1ncc2c1[C@H](N)CCC2 95829305 168176024 /nfs/dbraw/zinc/17/60/24/168176024.db2.gz JLYGWGZFPGZJOT-SECBINFHSA-N 0 3 195.266 0.866 50 0 in-vitro ACAAHN COCCc1noc([C@H]2CCCN2)n1 19089615 168176517 /nfs/dbraw/zinc/17/65/17/168176517.db2.gz AIOJUNMIGBTXBF-SSDOTTSWSA-N 0 3 197.238 0.683 50 0 ACAAHN COCCc1noc([C@@H]2CCCN2)n1 19089611 168176859 /nfs/dbraw/zinc/17/68/59/168176859.db2.gz AIOJUNMIGBTXBF-ZETCQYMHSA-N 0 3 197.238 0.683 50 0 ACAAHN COCCn1cc2c(n1)[C@@H](N)CCC2 95347983 168176924 /nfs/dbraw/zinc/17/69/24/168176924.db2.gz JRGHRSBMDKEEGM-VIFPVBQESA-N 0 3 195.266 0.866 50 0 in-vitro ACAAHN COCCn1cncc1N 255187900 168177004 /nfs/dbraw/zinc/17/70/04/168177004.db2.gz HLIUFEOWNCSSJB-UHFFFAOYSA-N 0 3 141.174 0.112 50 0 ACAAHN COCCn1nc(C)c(CN)c1C 37507105 168177167 /nfs/dbraw/zinc/17/71/67/168177167.db2.gz FXFJFKNRTUWXBD-UHFFFAOYSA-N 0 3 183.255 0.605 50 0 in-vitro ACAAHN COCCn1cc2c(n1)[C@H](N)CCC2 95347982 168177215 /nfs/dbraw/zinc/17/72/15/168177215.db2.gz JRGHRSBMDKEEGM-SECBINFHSA-N 0 3 195.266 0.866 50 0 in-vitro ACAAHN COCCn1ncc2c1[C@@H](N)CCC2 95829304 168177726 /nfs/dbraw/zinc/17/77/26/168177726.db2.gz JLYGWGZFPGZJOT-VIFPVBQESA-N 0 3 195.266 0.866 50 0 in-vitro ACAAHN COCCn1cnnc1[C@H]1CCCN1 54526053 168177755 /nfs/dbraw/zinc/17/77/55/168177755.db2.gz ZGUZEPQBLDVTPT-MRVPVSSYSA-N 0 3 196.254 0.349 50 0 ACAAHN COCCn1cnnc1[C@@H]1CCCN1 54526052 168177810 /nfs/dbraw/zinc/17/78/10/168177810.db2.gz ZGUZEPQBLDVTPT-QMMMGPOBSA-N 0 3 196.254 0.349 50 0 ACAAHN COC[C@@H](C)NCc1c[nH]nc1C 36901435 168180486 /nfs/dbraw/zinc/18/04/86/168180486.db2.gz HCANRIVYHPMZBD-SSDOTTSWSA-N 0 3 183.255 0.843 50 0 ACAAHN COC[C@@H](N)c1cnn(C)c1 43462396 168183115 /nfs/dbraw/zinc/18/31/15/168183115.db2.gz AXTVMGZNJFYTBK-SSDOTTSWSA-N 0 3 155.201 0.066 50 0 ACAAHN COC[C@@H](N)c1ccnn1C 19091509 168183157 /nfs/dbraw/zinc/18/31/57/168183157.db2.gz GVXSNDGQVGYILF-ZCFIWIBFSA-N 0 3 155.201 0.066 50 0 in-vitro ACAAHN COC[C@@H]1CNC[C@@H](C)O1 68890842 168184489 /nfs/dbraw/zinc/18/44/89/168184489.db2.gz YJYOZGVMEGKXIU-RQJHMYQMSA-N 0 3 145.202 0.010 50 0 in-vitro ACAAHN COC[C@@H]1CNC[C@H](C)O1 68890843 168184842 /nfs/dbraw/zinc/18/48/42/168184842.db2.gz YJYOZGVMEGKXIU-BQBZGAKWSA-N 0 3 145.202 0.010 50 0 in-vitro ACAAHN COC[C@H](C)NCc1c[nH]nc1C 36901434 168189882 /nfs/dbraw/zinc/18/98/82/168189882.db2.gz HCANRIVYHPMZBD-ZETCQYMHSA-N 0 3 183.255 0.843 50 0 ACAAHN COC[C@H](N)c1ccnn1C 19091512 168190882 /nfs/dbraw/zinc/19/08/82/168190882.db2.gz GVXSNDGQVGYILF-LURJTMIESA-N 0 3 155.201 0.066 50 0 in-vitro ACAAHN COC[C@H](N)[C@@H](O)c1ccccc1 409381 168190976 /nfs/dbraw/zinc/19/09/76/168190976.db2.gz SNTCCWUWWYWRLN-UWVGGRQHSA-N 0 3 181.235 0.694 50 0 ACAAHN COC[C@H](N)c1cnn(C)c1 43462398 168191925 /nfs/dbraw/zinc/19/19/25/168191925.db2.gz AXTVMGZNJFYTBK-ZETCQYMHSA-N 0 3 155.201 0.066 50 0 ACAAHN COC[C@H]1CNC[C@@H](C)O1 68890840 168192574 /nfs/dbraw/zinc/19/25/74/168192574.db2.gz YJYOZGVMEGKXIU-RNFRBKRXSA-N 0 3 145.202 0.010 50 0 in-vitro ACAAHN COC[C@H]1CNC[C@H](C)O1 68890841 168192704 /nfs/dbraw/zinc/19/27/04/168192704.db2.gz YJYOZGVMEGKXIU-NKWVEPMBSA-N 0 3 145.202 0.010 50 0 in-vitro ACAAHN COCc1cc(CN)[nH]n1 19093461 168193087 /nfs/dbraw/zinc/19/30/87/168193087.db2.gz HLOSAEZLPPECDU-UHFFFAOYSA-N 0 3 141.174 0.015 50 0 in-vitro ACAAHN COCc1nc(CN)c[nH]1 39132601 168195836 /nfs/dbraw/zinc/19/58/36/168195836.db2.gz AAJNONKJIOCCEZ-UHFFFAOYSA-N 0 3 141.174 0.015 50 0 ACAAHN COCc1nc2n(n1)CCC[C@H]2N 75772106 168196415 /nfs/dbraw/zinc/19/64/15/168196415.db2.gz PSIAIVOVWIDFHU-ZCFIWIBFSA-N 0 3 182.227 0.218 50 0 ACAAHN COCc1nc2n(n1)CCC[C@@H]2N 75772104 168196619 /nfs/dbraw/zinc/19/66/19/168196619.db2.gz PSIAIVOVWIDFHU-LURJTMIESA-N 0 3 182.227 0.218 50 0 ACAAHN COCc1nnc([C@H]2CCCC[NH2+]2)[n-]1 238855006 168196926 /nfs/dbraw/zinc/19/69/26/168196926.db2.gz QCLGIFIVICYMEX-SSDOTTSWSA-N 0 3 196.254 0.766 50 0 ACAAHN COCc1nnc([C@@H]2CCCC[NH2+]2)[n-]1 238855007 168197405 /nfs/dbraw/zinc/19/74/05/168197405.db2.gz QCLGIFIVICYMEX-ZETCQYMHSA-N 0 3 196.254 0.766 50 0 ACAAHN CON(C)C(=O)C1CCN(C)CC1 91302249 168197905 /nfs/dbraw/zinc/19/79/05/168197905.db2.gz HPSNOVOYRZPVAW-UHFFFAOYSA-N 0 3 186.255 0.348 50 0 ACAAHN COCc1nnc([C@H]2CCCN2)o1 77010955 168198105 /nfs/dbraw/zinc/19/81/05/168198105.db2.gz APMOXKQVEUDTJH-ZCFIWIBFSA-N 0 3 183.211 0.641 50 0 ACAAHN COCc1nnc([C@@H]2CCCN2)o1 77010951 168198765 /nfs/dbraw/zinc/19/87/65/168198765.db2.gz APMOXKQVEUDTJH-LURJTMIESA-N 0 3 183.211 0.641 50 0 ACAAHN CON(C)C(=O)[C@@H](N)CCSC 40859653 168200533 /nfs/dbraw/zinc/20/05/33/168200533.db2.gz QLETZLWRDVVJIW-LURJTMIESA-N 0 3 192.284 0.087 50 0 in-vitro ACAAHN CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1 238850493 168206464 /nfs/dbraw/zinc/20/64/64/168206464.db2.gz BWXPSNQOWXFCJF-OPRDCNLKSA-N 0 3 185.267 0.790 50 0 in-vitro ACAAHN CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1 225473079 168206721 /nfs/dbraw/zinc/20/67/21/168206721.db2.gz BWXPSNQOWXFCJF-KXUCPTDWSA-N 0 3 185.267 0.790 50 0 in-vitro ACAAHN CO[C@@H]1CC[C@@H]2OCCN[C@@H]2C1 88611501 168207487 /nfs/dbraw/zinc/20/74/87/168207487.db2.gz HQIXYPVUXMMMRA-HLTSFMKQSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN CO[C@@H]1CC[C@H]2OCCN[C@H]2C1 238852884 168207755 /nfs/dbraw/zinc/20/77/55/168207755.db2.gz HQIXYPVUXMMMRA-HRDYMLBCSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN CO[C@@H]1CCC[C@H]1[C@H]1COCCN1 238850492 168207889 /nfs/dbraw/zinc/20/78/89/168207889.db2.gz BWXPSNQOWXFCJF-IVZWLZJFSA-N 0 3 185.267 0.790 50 0 in-vitro ACAAHN CO[C@@H]1CC[C@H]2OCCN[C@@H]2C1 88611491 168208238 /nfs/dbraw/zinc/20/82/38/168208238.db2.gz HQIXYPVUXMMMRA-IWSPIJDZSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN CO[C@@H]1CC[C@@H]2OCCN[C@H]2C1 238852885 168208371 /nfs/dbraw/zinc/20/83/71/168208371.db2.gz HQIXYPVUXMMMRA-VGMNWLOBSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1 225473144 168208987 /nfs/dbraw/zinc/20/89/87/168208987.db2.gz BWXPSNQOWXFCJF-LPEHRKFASA-N 0 3 185.267 0.790 50 0 in-vitro ACAAHN CO[C@H]1CN[C@H](c2nnc(C)[nH]2)C1 48630562 168218996 /nfs/dbraw/zinc/21/89/96/168218996.db2.gz HIGXKPGKAUHKNF-RQJHMYQMSA-N 0 3 182.227 0.163 50 0 ACAAHN CO[C@H]1C[NH2+][C@H](c2nnc(C)[n-]2)C1 48630562 168218998 /nfs/dbraw/zinc/21/89/98/168218998.db2.gz HIGXKPGKAUHKNF-RQJHMYQMSA-N 0 3 182.227 0.163 50 0 ACAAHN CO[C@H]1CN[C@H](c2ncc[nH]2)C1 40637757 168219435 /nfs/dbraw/zinc/21/94/35/168219435.db2.gz ISPKAKJVQQMQMU-RQJHMYQMSA-N 0 3 167.212 0.459 50 0 ACAAHN COc1c(CN)c(C)nn1C 20469924 168225557 /nfs/dbraw/zinc/22/55/57/168225557.db2.gz KPSCRVKNEQXWFI-UHFFFAOYSA-N 0 3 155.201 0.196 50 0 in-vitro ACAAHN COc1cc(C(N)=[NH2+])ccc1[O-] 1439359 168226960 /nfs/dbraw/zinc/22/69/60/168226960.db2.gz HQTAEVTXSCKTPM-UHFFFAOYSA-N 0 3 166.180 0.685 50 0 ACAAHN COc1cc(C)[nH]c(=O)c1CN 146776864 168233116 /nfs/dbraw/zinc/23/31/16/168233116.db2.gz DOEQLKDKJVHZND-UHFFFAOYSA-N 0 3 168.196 0.563 50 0 in-vitro ACAAHN COc1cc(CN)c(F)cn1 211990863 168233414 /nfs/dbraw/zinc/23/34/14/168233414.db2.gz RKRMSVQGAOWYLT-UHFFFAOYSA-N 0 3 156.160 0.688 50 0 ACAAHN COc1cc(CN)ccn1 12505591 168234065 /nfs/dbraw/zinc/23/40/65/168234065.db2.gz UQAHBOKPZNLKRF-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1cc(F)cc([C@H](N)CO)c1 72197524 168235321 /nfs/dbraw/zinc/23/53/21/168235321.db2.gz NAZAQFAQNOECEK-SECBINFHSA-N 0 3 185.198 0.826 50 0 ACAAHN COc1cc([C@H](N)CO)ccc1F 72197518 168239688 /nfs/dbraw/zinc/23/96/88/168239688.db2.gz MQQGYNUSVXELEJ-MRVPVSSYSA-N 0 3 185.198 0.826 50 0 ACAAHN COc1cc2c(nn1)CCNC2 78758682 168240185 /nfs/dbraw/zinc/24/01/85/168240185.db2.gz PSUFGKQHPOTKRY-UHFFFAOYSA-N 0 3 165.196 0.131 50 0 in-vitro ACAAHN COc1cc2c(cc1CN)OCCO2 42383849 168240528 /nfs/dbraw/zinc/24/05/28/168240528.db2.gz FOFFDUMUFGGYRD-UHFFFAOYSA-N 0 3 195.218 0.925 50 0 in-vitro ACAAHN COc1cc2c(cn1)CNCC2 91692035 168240901 /nfs/dbraw/zinc/24/09/01/168240901.db2.gz DHNFTRJYDIMRHS-UHFFFAOYSA-N 0 3 164.208 0.736 50 0 in-vitro ACAAHN COc1cc2c(cc1CN)OCO2 42873644 168241496 /nfs/dbraw/zinc/24/14/96/168241496.db2.gz QRWGNZIUKGWTPE-UHFFFAOYSA-N 0 3 181.191 0.883 50 0 ACAAHN COc1ccc(C(=N)NO)cn1 19436115 168245143 /nfs/dbraw/zinc/24/51/43/168245143.db2.gz JRJCFYLVBRPFCH-UHFFFAOYSA-N 0 3 167.168 0.394 50 0 in-vitro ACAAHN COc1ccc(C2(N)COC2)cc1 67802757 168247841 /nfs/dbraw/zinc/24/78/41/168247841.db2.gz UMPHCZDCSRSELT-UHFFFAOYSA-N 0 3 179.219 0.879 50 0 ACAAHN COc1ccc(C=O)cc1CN 83825156 168249208 /nfs/dbraw/zinc/24/92/08/168249208.db2.gz XIHFENXTYFCEKZ-UHFFFAOYSA-N 0 3 165.192 0.966 50 0 ACAAHN COc1ccc(CN)c(OC)n1 82853609 168250472 /nfs/dbraw/zinc/25/04/72/168250472.db2.gz GSQDHXCFHMBVTK-UHFFFAOYSA-N 0 3 168.196 0.558 50 0 in-vitro ACAAHN COc1ccc(CN)nc1 78676129 168250532 /nfs/dbraw/zinc/25/05/32/168250532.db2.gz AKYKNKLVGMYOIL-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1ccc(CN)cn1 9596244 168251023 /nfs/dbraw/zinc/25/10/23/168251023.db2.gz AUOIYQDHPOAYQZ-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1ccc(CNC(=O)CN)cc1 11956697 168251146 /nfs/dbraw/zinc/25/11/46/168251146.db2.gz AFYZSADCHFNJCB-UHFFFAOYSA-N 0 3 194.234 0.270 50 0 in-vitro ACAAHN COc1ccc(CNCCO)cc1 1712827 168251727 /nfs/dbraw/zinc/25/17/27/168251727.db2.gz UBLCRUHXSMDNQZ-UHFFFAOYSA-N 0 3 181.235 0.777 50 0 in-vitro ACAAHN COc1ccc(CN)cc1O 873869 168251846 /nfs/dbraw/zinc/25/18/46/168251846.db2.gz HJIDMVZCXORAIG-UHFFFAOYSA-N 0 3 153.181 0.860 50 0 biogenic,in-vitro ACAAHN COc1ccc(CN)nc1OC 66054549 168251882 /nfs/dbraw/zinc/25/18/82/168251882.db2.gz NTAVZWOOCDEXMK-UHFFFAOYSA-N 0 3 168.196 0.558 50 0 in-vitro ACAAHN COc1ccc(NC(=O)[C@H](C)N)cc1 11957711 168254173 /nfs/dbraw/zinc/25/41/73/168254173.db2.gz OUXHIQKKEDMJOC-ZETCQYMHSA-N 0 3 194.234 0.981 50 0 ACAAHN COc1ccc(N)cc1CN 2573845 168254500 /nfs/dbraw/zinc/25/45/00/168254500.db2.gz KDIUEAHNDJOIFR-UHFFFAOYSA-N 0 3 152.197 0.736 50 0 in-vitro ACAAHN COc1ccc(NC(=O)[C@@H](C)N)cc1 19508859 168254666 /nfs/dbraw/zinc/25/46/66/168254666.db2.gz OUXHIQKKEDMJOC-SSDOTTSWSA-N 0 3 194.234 0.981 50 0 ACAAHN COc1ccc(OC)c([C@H](N)CO)c1 12404598 168256150 /nfs/dbraw/zinc/25/61/50/168256150.db2.gz ZEXUYASSODBCDB-SECBINFHSA-N 0 3 197.234 0.696 50 0 ACAAHN COc1ccc(OC)c([C@@H](N)CO)c1 12404597 168256711 /nfs/dbraw/zinc/25/67/11/168256711.db2.gz ZEXUYASSODBCDB-VIFPVBQESA-N 0 3 197.234 0.696 50 0 ACAAHN COc1ccc([C@@H]2CNCCN2)cc1 95067851 168257991 /nfs/dbraw/zinc/25/79/91/168257991.db2.gz INKLSJITWMAFRT-NSHDSACASA-N 0 3 192.262 0.929 50 0 in-vitro ACAAHN COc1ccc([C@@H](N)CO)cc1 12404595 168258011 /nfs/dbraw/zinc/25/80/11/168258011.db2.gz OZNSMUSCZYUFHD-VIFPVBQESA-N 0 3 167.208 0.687 50 0 in-vitro ACAAHN COc1ccc([C@@H](N)CO)cn1 83270707 168258031 /nfs/dbraw/zinc/25/80/31/168258031.db2.gz SJUXJJWKCNDGED-ZETCQYMHSA-N 0 3 168.196 0.082 50 0 ACAAHN COc1ccc([C@@H](N)CO)c(OC)c1 6658309 168258489 /nfs/dbraw/zinc/25/84/89/168258489.db2.gz XNLFQEYMRQGUGF-VIFPVBQESA-N 0 3 197.234 0.696 50 0 in-vitro ACAAHN COc1ccc([C@H](N)CO)cc1 12404596 168258934 /nfs/dbraw/zinc/25/89/34/168258934.db2.gz OZNSMUSCZYUFHD-SECBINFHSA-N 0 3 167.208 0.687 50 0 in-vitro ACAAHN COc1ccc([C@H]2CNCCN2)cc1 95067852 168259427 /nfs/dbraw/zinc/25/94/27/168259427.db2.gz INKLSJITWMAFRT-LLVKDONJSA-N 0 3 192.262 0.929 50 0 in-vitro ACAAHN COc1ccc([C@H](N)CO)c(OC)c1 6658308 168259629 /nfs/dbraw/zinc/25/96/29/168259629.db2.gz XNLFQEYMRQGUGF-SECBINFHSA-N 0 3 197.234 0.696 50 0 in-vitro ACAAHN COc1ccc([C@H](N)CCO)cc1O 12649983 168259827 /nfs/dbraw/zinc/25/98/27/168259827.db2.gz OXSZTNZUDMWDOJ-MRVPVSSYSA-N 0 3 197.234 0.783 50 0 in-vitro ACAAHN COc1ccc([C@H](N)CO)cn1 83270706 168259898 /nfs/dbraw/zinc/25/98/98/168259898.db2.gz SJUXJJWKCNDGED-SSDOTTSWSA-N 0 3 168.196 0.082 50 0 ACAAHN COc1cccc(C2(N)COC2)c1 67802756 168267497 /nfs/dbraw/zinc/26/74/97/168267497.db2.gz YODQTGCWDBVPMA-UHFFFAOYSA-N 0 3 179.219 0.879 50 0 in-vitro ACAAHN COc1cccc(C(=N)N)n1 71186676 168268241 /nfs/dbraw/zinc/26/82/41/168268241.db2.gz BYLMMYUJLGSLAJ-UHFFFAOYSA-N 0 3 151.169 0.374 50 0 ACAAHN COc1cccc(CN)n1 20446131 168269581 /nfs/dbraw/zinc/26/95/81/168269581.db2.gz NCLKQBYCORYBBG-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1cccc([C@@H](N)CO)c1 36949536 168271373 /nfs/dbraw/zinc/27/13/73/168271373.db2.gz HAHLSZOSVFWLMM-VIFPVBQESA-N 0 3 167.208 0.687 50 0 in-vitro ACAAHN COc1cccc(NN)n1 34754624 168271697 /nfs/dbraw/zinc/27/16/97/168271697.db2.gz BYKHMSRXEDLDRS-UHFFFAOYSA-N 0 3 139.158 0.376 50 0 in-vitro ACAAHN COc1cccc([C@@H]2CNCCN2)c1 38533174 168272079 /nfs/dbraw/zinc/27/20/79/168272079.db2.gz SAQIBFOALNPYFY-NSHDSACASA-N 0 3 192.262 0.929 50 0 in-vitro ACAAHN COc1cccc([C@H]2CNCCN2)c1 38533176 168272914 /nfs/dbraw/zinc/27/29/14/168272914.db2.gz SAQIBFOALNPYFY-LLVKDONJSA-N 0 3 192.262 0.929 50 0 in-vitro ACAAHN COc1cccc([C@H](N)CO)c1 36949535 168273270 /nfs/dbraw/zinc/27/32/70/168273270.db2.gz HAHLSZOSVFWLMM-SECBINFHSA-N 0 3 167.208 0.687 50 0 in-vitro ACAAHN COc1ccccc1[C@H](N)CN 35677086 168278158 /nfs/dbraw/zinc/27/81/58/168278158.db2.gz XUBNIEXLYZKEQM-MRVPVSSYSA-N 0 3 166.224 0.654 50 0 in-vitro ACAAHN COc1ccccc1[C@H](N)CO 12404646 168278210 /nfs/dbraw/zinc/27/82/10/168278210.db2.gz XOHKELIJPISIBB-MRVPVSSYSA-N 0 3 167.208 0.687 50 0 in-vitro ACAAHN COc1ccnc(C(=N)N)c1 61814506 168278286 /nfs/dbraw/zinc/27/82/86/168278286.db2.gz NUTRTCUOCZLCCS-UHFFFAOYSA-N 0 3 151.169 0.374 50 0 ACAAHN COc1ccccc1[C@H]1CNCCN1 95067848 168278362 /nfs/dbraw/zinc/27/83/62/168278362.db2.gz XYMDIQVPOIVJPF-SNVBAGLBSA-N 0 3 192.262 0.929 50 0 ACAAHN COc1cnc(CN)cc1OC 82856066 168279631 /nfs/dbraw/zinc/27/96/31/168279631.db2.gz DBLLXYGYRUSBRB-UHFFFAOYSA-N 0 3 168.196 0.558 50 0 ACAAHN COc1ccnc(CN)c1 39050929 168279689 /nfs/dbraw/zinc/27/96/89/168279689.db2.gz SGKAHGGNLZRWQM-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1ccncc1CN 83119768 168279740 /nfs/dbraw/zinc/27/97/40/168279740.db2.gz OVDCBJBPAPQXIE-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1ccnc(N)c1 6643273 168279823 /nfs/dbraw/zinc/27/98/23/168279823.db2.gz QPHBCOSULYSASF-UHFFFAOYSA-N 0 3 124.143 0.672 50 0 in-vitro ACAAHN COc1coc(CN)cc1=O 392500 168280832 /nfs/dbraw/zinc/28/08/32/168280832.db2.gz STAYEWBVUANVDO-UHFFFAOYSA-N 0 3 155.153 0.107 50 0 ACAAHN COc1cnccc1CN 35569971 168281332 /nfs/dbraw/zinc/28/13/32/168281332.db2.gz HORLVFVZWZFFFI-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1cnccc1N 14982098 168281347 /nfs/dbraw/zinc/28/13/47/168281347.db2.gz GPMHHELOMRCBRN-UHFFFAOYSA-N 0 3 124.143 0.672 50 0 in-vitro ACAAHN COc1cncc(CN)c1 82410667 168281952 /nfs/dbraw/zinc/28/19/52/168281952.db2.gz HODRJLWIXVIVOC-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN COc1nc(C)cc(CN)n1 82842397 168282570 /nfs/dbraw/zinc/28/25/70/168282570.db2.gz VBETYKQBEGSHEI-UHFFFAOYSA-N 0 3 153.185 0.252 50 0 ACAAHN COc1nc(C)ccc1CN 36379952 168283548 /nfs/dbraw/zinc/28/35/48/168283548.db2.gz GQPZJYLNBFBGKW-UHFFFAOYSA-N 0 3 152.197 0.857 50 0 in-vitro ACAAHN COc1ncc2c(n1)CCNC2 49582345 168285689 /nfs/dbraw/zinc/28/56/89/168285689.db2.gz BXZQEZOMCIZRCS-UHFFFAOYSA-N 0 3 165.196 0.131 50 0 ACAAHN COc1ncccc1CN 19254823 168289094 /nfs/dbraw/zinc/28/90/94/168289094.db2.gz ITKBAOSPYUIRMP-UHFFFAOYSA-N 0 3 138.170 0.549 50 0 in-vitro ACAAHN CS(=O)(=O)Cc1ccccc1CN 72292124 168291146 /nfs/dbraw/zinc/29/11/46/168291146.db2.gz IHDICKBHPLOLJL-UHFFFAOYSA-N 0 3 199.275 0.690 50 0 ACAAHN CS(=O)(=O)C[C@@H]1CCCCN1 84303391 168291565 /nfs/dbraw/zinc/29/15/65/168291565.db2.gz PSJCUIAUCFPJGK-ZETCQYMHSA-N 0 3 177.269 0.173 50 0 ACAAHN CS(=O)(=O)Cc1cccc(CN)c1 47843699 168291572 /nfs/dbraw/zinc/29/15/72/168291572.db2.gz IGZNDNGPEIYQPX-UHFFFAOYSA-N 0 3 199.275 0.690 50 0 ACAAHN CS(=O)(=O)Cc1ccc(CN)cc1 36378439 168291793 /nfs/dbraw/zinc/29/17/93/168291793.db2.gz SZHQMBFLAZHRLB-UHFFFAOYSA-N 0 3 199.275 0.690 50 0 in-vitro ACAAHN CS(=O)(=O)C[C@H]1CCCCN1 84303393 168292304 /nfs/dbraw/zinc/29/23/04/168292304.db2.gz PSJCUIAUCFPJGK-SSDOTTSWSA-N 0 3 177.269 0.173 50 0 ACAAHN CS(=O)(=O)C1(CN)CCCCC1 52788896 168292348 /nfs/dbraw/zinc/29/23/48/168292348.db2.gz ZGVVNNZLNGFEIY-UHFFFAOYSA-N 0 3 191.296 0.693 50 0 ACAAHN CS(=O)(=O)C1(CN)CCCC1 47845033 168292357 /nfs/dbraw/zinc/29/23/57/168292357.db2.gz YIHCDJHLBGVHNU-UHFFFAOYSA-N 0 3 177.269 0.303 50 0 in-vitro ACAAHN CS(=O)(=O)[C@@H]1CCCC[C@H]1N 47843851 168292819 /nfs/dbraw/zinc/29/28/19/168292819.db2.gz MBOUYTIVZNSOKX-RNFRBKRXSA-N 0 3 177.269 0.301 50 0 ACAAHN CS(=O)(=O)[C@@H]1CCCCNC1 98095764 168293914 /nfs/dbraw/zinc/29/39/14/168293914.db2.gz QTOOOBZUCATRPS-SSDOTTSWSA-N 0 3 177.269 0.173 50 0 in-vitro ACAAHN CS(=O)(=O)[C@H]1CCCCNC1 98095765 168294543 /nfs/dbraw/zinc/29/45/43/168294543.db2.gz QTOOOBZUCATRPS-ZETCQYMHSA-N 0 3 177.269 0.173 50 0 in-vitro ACAAHN CS(=O)(=O)c1cccc(CN)c1 1494941 168295265 /nfs/dbraw/zinc/29/52/65/168295265.db2.gz DQFOSYRXEOWKOY-UHFFFAOYSA-N 0 3 185.248 0.549 50 0 in-vitro ACAAHN CS(=O)(=O)c1ccc(CN)cc1 86758 168295629 /nfs/dbraw/zinc/29/56/29/168295629.db2.gz VMNXLLDFGVEBLE-UHFFFAOYSA-N 0 3 185.248 0.549 50 0 in-vitro ACAAHN CSC1=NCCN1C 38759321 168296379 /nfs/dbraw/zinc/29/63/79/168296379.db2.gz PTFFWCHVBDAOMF-UHFFFAOYSA-N 0 3 130.216 0.651 50 0 ACAAHN CSC1=NCCN1 1634181 168297737 /nfs/dbraw/zinc/29/77/37/168297737.db2.gz MTIMDGQILFWMJI-UHFFFAOYSA-N 0 3 116.189 0.309 50 0 in-vitro ACAAHN CSC1=NC[C@@H](C)N1 38892399 168298016 /nfs/dbraw/zinc/29/80/16/168298016.db2.gz VQFMGZKAYGRUSU-SCSAIBSYSA-N 0 3 130.216 0.697 50 0 ACAAHN CSC1=NC[C@H](C)N1 38892400 168298024 /nfs/dbraw/zinc/29/80/24/168298024.db2.gz VQFMGZKAYGRUSU-BYPYZUCNSA-N 0 3 130.216 0.697 50 0 ACAAHN CSCC[C@@H](N)C(=O)N(C)C 34060822 168301413 /nfs/dbraw/zinc/30/14/13/168301413.db2.gz NJAVVXLRMYVVLK-ZCFIWIBFSA-N 0 3 176.285 0.155 50 0 ACAAHN CSCC[C@H](N)C(=O)N(C)C 34060823 168302661 /nfs/dbraw/zinc/30/26/61/168302661.db2.gz NJAVVXLRMYVVLK-LURJTMIESA-N 0 3 176.285 0.155 50 0 in-vitro ACAAHN CSCc1nc(CN)n[nH]1 61843802 168306903 /nfs/dbraw/zinc/30/69/03/168306903.db2.gz AVNFKXFQHNMBLO-UHFFFAOYSA-N 0 3 158.230 0.126 50 0 ACAAHN CSc1nc(C)cc(NN)n1 19091249 168314411 /nfs/dbraw/zinc/31/44/11/168314411.db2.gz IICQWDJYVKCOTB-UHFFFAOYSA-N 0 3 170.241 0.793 50 0 in-vitro ACAAHN CSc1ncc(CN)n1C 21953282 168315970 /nfs/dbraw/zinc/31/59/70/168315970.db2.gz NPSIXRQSUMAWQQ-UHFFFAOYSA-N 0 3 157.242 0.601 50 0 ACAAHN CSc1nccc(CN)n1 72206914 168316060 /nfs/dbraw/zinc/31/60/60/168316060.db2.gz JLXFMUSLZWZXGK-UHFFFAOYSA-N 0 3 155.226 0.657 50 0 ACAAHN CSc1nnc([C@H]2CCCN2)n1C 4453498 168317801 /nfs/dbraw/zinc/31/78/01/168317801.db2.gz OYYGTBRHLZMEHT-ZCFIWIBFSA-N 0 3 198.295 0.962 50 0 ACAAHN CSc1nnc([C@@H]2CCCN2)n1C 5000490 168318653 /nfs/dbraw/zinc/31/86/53/168318653.db2.gz OYYGTBRHLZMEHT-LURJTMIESA-N 0 3 198.295 0.962 50 0 ACAAHN C[C@@H](C(N)=O)N1CCC[C@@H](C)C1 32023532 168329356 /nfs/dbraw/zinc/32/93/56/168329356.db2.gz PNFJLSHWBWNVQQ-SFYZADRCSA-N 0 3 170.256 0.592 50 0 ACAAHN C[C@@H](C(N)=O)N1C[C@H](C)C[C@@H](C)C1 32023646 168329963 /nfs/dbraw/zinc/32/99/63/168329963.db2.gz NEMZPKYPNPZWHB-HLTSFMKQSA-N 0 3 184.283 0.838 50 0 ACAAHN C[C@@H](C(N)=O)N1CCCCCC1 9051324 168330191 /nfs/dbraw/zinc/33/01/91/168330191.db2.gz VIZKWUMQPUMZJZ-QMMMGPOBSA-N 0 3 170.256 0.736 50 0 ACAAHN C[C@@H](C(N)=O)N1CCCCC1 32016254 168330228 /nfs/dbraw/zinc/33/02/28/168330228.db2.gz HUKJYNXDTWJWQN-ZETCQYMHSA-N 0 3 156.229 0.346 50 0 ACAAHN C[C@@H](C1CC1)N(C)CC(=O)NC1CC1 48341299 168331458 /nfs/dbraw/zinc/33/14/58/168331458.db2.gz GJCSFSGDBXWOAT-QMMMGPOBSA-N 0 3 196.294 0.995 50 0 ACAAHN C[C@@H](C1CC1)N(C)CC(=O)N1CCC1 65564767 168331865 /nfs/dbraw/zinc/33/18/65/168331865.db2.gz OLIGKWVMXYVEKB-VIFPVBQESA-N 0 3 196.294 0.949 50 0 ACAAHN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@H](N)C1 42289072 168336304 /nfs/dbraw/zinc/33/63/04/168336304.db2.gz LGHNCFBUACNWBQ-YUMQZZPRSA-N 0 3 186.255 0.273 50 0 ACAAHN C[C@@H](CC(=O)[O-])[N@H+]1CCC[C@H](N)C1 42289072 168336307 /nfs/dbraw/zinc/33/63/07/168336307.db2.gz LGHNCFBUACNWBQ-YUMQZZPRSA-N 0 3 186.255 0.273 50 0 ACAAHN C[C@@H](CCCO)NCc1cnn(C)c1 87358162 168337944 /nfs/dbraw/zinc/33/79/44/168337944.db2.gz IUAXOQXGYSCIFW-VIFPVBQESA-N 0 3 197.282 0.671 50 0 ACAAHN C[C@@H](CN)S(=O)(=O)c1ccccc1 11896477 168344752 /nfs/dbraw/zinc/34/47/52/168344752.db2.gz NCYLYTBRCYZHLL-QMMMGPOBSA-N 0 3 199.275 0.808 50 0 ACAAHN C[C@@H](CS(C)(=O)=O)NC1CC1 68590146 168352313 /nfs/dbraw/zinc/35/23/13/168352313.db2.gz AITRKZFZLMGCFA-LURJTMIESA-N 0 3 177.269 0.172 50 0 in-vitro ACAAHN C[C@@H](Cc1ccccc1)NC(=O)CN 2002596 168353770 /nfs/dbraw/zinc/35/37/70/168353770.db2.gz NPGCSHWHPSDEQA-VIFPVBQESA-N 0 3 192.262 0.693 50 0 ACAAHN C[C@@H](F)CN 13546580 168355518 /nfs/dbraw/zinc/35/55/18/168355518.db2.gz FCZZMLAMPPXMOZ-GSVOUGTGSA-N 0 3 77.102 0.303 50 0 ACAAHN C[C@@H](N)C(=O)NCCC(F)=C(F)F 238405059 168357103 /nfs/dbraw/zinc/35/71/03/168357103.db2.gz QPDKGXSGVIIPIE-SCSAIBSYSA-N 0 3 196.172 0.918 50 0 ACAAHN C[C@@H](N)C(=O)N1Cc2ccccc2C1 50912415 168357297 /nfs/dbraw/zinc/35/72/97/168357297.db2.gz ROGSNODZJLQUKG-MRVPVSSYSA-N 0 3 190.246 0.876 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)N1CCCC[C@H]1C 19436295 168357407 /nfs/dbraw/zinc/35/74/07/168357407.db2.gz FZZIMRQDJKXDFD-HTQZYQBOSA-N 0 3 170.256 0.735 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)NCc1ccco1 19518584 168357613 /nfs/dbraw/zinc/35/76/13/168357613.db2.gz FGGLWQZUOHSTSL-ZCFIWIBFSA-N 0 3 168.196 0.243 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)Nc1cccnc1 19431710 168357742 /nfs/dbraw/zinc/35/77/42/168357742.db2.gz IWGZJAJTQVBWLU-ZCFIWIBFSA-N 0 3 165.196 0.367 50 0 ACAAHN C[C@@H](N)C(=O)N(C)Cc1ccccc1 19426905 168357898 /nfs/dbraw/zinc/35/78/98/168357898.db2.gz JCXUSDZGHZDNSY-SECBINFHSA-N 0 3 192.262 0.992 50 0 ACAAHN C[C@@H](N)C(=O)NCCc1ccccc1 19510128 168357906 /nfs/dbraw/zinc/35/79/06/168357906.db2.gz NEXKSALWCGMYJO-SECBINFHSA-N 0 3 192.262 0.693 50 0 ACAAHN C[C@@H](N)C(=O)NC(C)(C)C 19474140 168358103 /nfs/dbraw/zinc/35/81/03/168358103.db2.gz GFAYBPQOURTWMC-RXMQYKEDSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)N1CCc2ccccc21 15861529 168358313 /nfs/dbraw/zinc/35/83/13/168358313.db2.gz XZHRLYUEEHDTFI-MRVPVSSYSA-N 0 3 190.246 0.923 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)NC1CCCC1 19515397 168358379 /nfs/dbraw/zinc/35/83/79/168358379.db2.gz FKQVZJBUPCYIJN-ZCFIWIBFSA-N 0 3 156.229 0.392 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)Nc1ccccc1 1733289 168358395 /nfs/dbraw/zinc/35/83/95/168358395.db2.gz RUBYQYMLYZMHQR-SSDOTTSWSA-N 0 3 164.208 0.972 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)NCC(F)(F)F 19426013 168358401 /nfs/dbraw/zinc/35/84/01/168358401.db2.gz HUMQBXRKDQYSTI-GSVOUGTGSA-N 0 3 170.134 0.012 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)N1CCCCC1 112499 168358410 /nfs/dbraw/zinc/35/84/10/168358410.db2.gz WHBVSWNJAJECCU-SSDOTTSWSA-N 0 3 156.229 0.346 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)NCc1ccccc1 13551866 168358422 /nfs/dbraw/zinc/35/84/22/168358422.db2.gz VRHPVAHXPQMOJZ-MRVPVSSYSA-N 0 3 178.235 0.650 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)NCc1ccncc1 21802157 168358545 /nfs/dbraw/zinc/35/85/45/168358545.db2.gz DIZWEGZYRKINND-SSDOTTSWSA-N 0 3 179.223 0.045 50 0 ACAAHN C[C@@H](N)C(=O)NCc1ccccn1 19471846 168358687 /nfs/dbraw/zinc/35/86/87/168358687.db2.gz IKOUXGMVYDTHPG-SSDOTTSWSA-N 0 3 179.223 0.045 50 0 ACAAHN C[C@@H](N)C(=O)NC1CCCCC1 19509515 168358944 /nfs/dbraw/zinc/35/89/44/168358944.db2.gz MPBMXQCKDZECDT-SSDOTTSWSA-N 0 3 170.256 0.783 50 0 in-vitro ACAAHN C[C@@H](N)C(=O)NCc1cccnc1 21808532 168358996 /nfs/dbraw/zinc/35/89/96/168358996.db2.gz IKIVQZDQGMUJMN-SSDOTTSWSA-N 0 3 179.223 0.045 50 0 ACAAHN C[C@@H](N)C(=O)N1CCCCCC1 19431021 168359390 /nfs/dbraw/zinc/35/93/90/168359390.db2.gz QNKQFRBECOXXNJ-MRVPVSSYSA-N 0 3 170.256 0.736 50 0 ACAAHN C[C@@H](N)c1c[nH]cn1 39132792 168370096 /nfs/dbraw/zinc/37/00/96/168370096.db2.gz ZHELUGTZRQNNNL-SCSAIBSYSA-N 0 3 111.148 0.429 50 0 in-vitro ACAAHN C[C@@H](N)c1cc[nH]n1 12481564 168370595 /nfs/dbraw/zinc/37/05/95/168370595.db2.gz IVZCHEJTIUBJPM-SCSAIBSYSA-N 0 3 111.148 0.429 50 0 in-vitro ACAAHN C[C@@H](N)c1ccncn1 19093485 168371276 /nfs/dbraw/zinc/37/12/76/168371276.db2.gz OCZUDXKITNRVEH-RXMQYKEDSA-N 0 3 123.159 0.496 50 0 ACAAHN C[C@@H](N)c1cn2ncsc2n1 19091535 168371336 /nfs/dbraw/zinc/37/13/36/168371336.db2.gz BWBUVWWRFYETLI-SCSAIBSYSA-N 0 3 168.225 0.811 50 0 ACAAHN C[C@@H](N)c1ccn(C)n1 4519994 168371550 /nfs/dbraw/zinc/37/15/50/168371550.db2.gz IZJQTFALMLLZQJ-RXMQYKEDSA-N 0 3 125.175 0.440 50 0 in-vitro ACAAHN C[C@@H](N)c1cncnc1 20441648 168371574 /nfs/dbraw/zinc/37/15/74/168371574.db2.gz GWCPZMRPJBYIFM-RXMQYKEDSA-N 0 3 123.159 0.496 50 0 in-vitro ACAAHN C[C@@H](N)c1cocn1 20417898 168371591 /nfs/dbraw/zinc/37/15/91/168371591.db2.gz MFAOMQZXGBUBMZ-SCSAIBSYSA-N 0 3 112.132 0.694 50 0 ACAAHN C[C@@H](N)c1cn(C)cn1 82411446 168371792 /nfs/dbraw/zinc/37/17/92/168371792.db2.gz ICKXLSHRBIKQFM-RXMQYKEDSA-N 0 3 125.175 0.440 50 0 ACAAHN C[C@@H](N)c1ccon1 4299073 168372692 /nfs/dbraw/zinc/37/26/92/168372692.db2.gz UDFNSNRUEHXXNW-SCSAIBSYSA-N 0 3 112.132 0.694 50 0 in-vitro ACAAHN C[C@@H](N)c1ccnnc1 83591682 168373022 /nfs/dbraw/zinc/37/30/22/168373022.db2.gz KUXWBGLSIGPVNA-RXMQYKEDSA-N 0 3 123.159 0.496 50 0 in-vitro ACAAHN C[C@@H](N)c1cnccn1 37467083 168373127 /nfs/dbraw/zinc/37/31/27/168373127.db2.gz IIGXIHLJMZQHJY-RXMQYKEDSA-N 0 3 123.159 0.496 50 0 in-vitro ACAAHN C[C@@H](N)c1ccnn1C 12394146 168373226 /nfs/dbraw/zinc/37/32/26/168373226.db2.gz RRQYXOXCBVYWMU-RXMQYKEDSA-N 0 3 125.175 0.440 50 0 ACAAHN C[C@@H](N)c1cncn1C 82835903 168373252 /nfs/dbraw/zinc/37/32/52/168373252.db2.gz ARKPMOZBRKFUHB-RXMQYKEDSA-N 0 3 125.175 0.440 50 0 ACAAHN C[C@@H](N)c1nccn1C 11848549 168374966 /nfs/dbraw/zinc/37/49/66/168374966.db2.gz ADIMIJGUVBPQPB-RXMQYKEDSA-N 0 3 125.175 0.440 50 0 in-vitro ACAAHN C[C@@H](N)c1ncc[nH]1 35255572 168375625 /nfs/dbraw/zinc/37/56/25/168375625.db2.gz IIRFPANPYNPFMC-SCSAIBSYSA-N 0 3 111.148 0.429 50 0 in-vitro ACAAHN C[C@@H](N)c1nnc2ccccn12 7715368 168375763 /nfs/dbraw/zinc/37/57/63/168375763.db2.gz FQWYAIRHWCMQNP-ZCFIWIBFSA-N 0 3 162.196 0.749 50 0 in-vitro ACAAHN C[C@@H](NC(=O)CN)c1ccccn1 35695001 168376452 /nfs/dbraw/zinc/37/64/52/168376452.db2.gz GEASRHSCIVTSMS-SSDOTTSWSA-N 0 3 179.223 0.218 50 0 ACAAHN C[C@@H](NC(=O)CN)c1ccccc1 19513875 168376525 /nfs/dbraw/zinc/37/65/25/168376525.db2.gz ISKASNLUPTVDNL-MRVPVSSYSA-N 0 3 178.235 0.823 50 0 ACAAHN C[C@@H](NCC(N)=O)c1ccccc1 21961950 168381376 /nfs/dbraw/zinc/38/13/76/168381376.db2.gz WDZWHHQRUDMNPR-MRVPVSSYSA-N 0 3 178.235 0.823 50 0 in-vitro ACAAHN C[C@@H](O)CCNCc1cnn(C)c1 78781738 168390075 /nfs/dbraw/zinc/39/00/75/168390075.db2.gz BMZSHCJGZXDYHY-MRVPVSSYSA-N 0 3 183.255 0.281 50 0 ACAAHN C[C@@H](O)COc1ccccc1CN 37698941 168396013 /nfs/dbraw/zinc/39/60/13/168396013.db2.gz NRKBCUWYPHVOOA-MRVPVSSYSA-N 0 3 181.235 0.905 50 0 in-vitro ACAAHN C[C@@H](O)CNCc1ccco1 7519385 168396417 /nfs/dbraw/zinc/39/64/17/168396417.db2.gz SKRWCKYQKDQMAN-SSDOTTSWSA-N 0 3 155.197 0.750 50 0 ACAAHN C[C@@H]1CNCCCC1=O 76571758 168454982 /nfs/dbraw/zinc/45/49/82/168454982.db2.gz ITSNSGVYIGJVRI-ZCFIWIBFSA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@H](C2CC2)O1 18879435 168456088 /nfs/dbraw/zinc/45/60/88/168456088.db2.gz RNKRUMKDAJVRSL-HTRCEHHLSA-N 0 3 141.214 0.773 50 0 in-vitro ACAAHN C[C@@H]1NC[C@@H](C)O[C@H]1C 87131603 168483886 /nfs/dbraw/zinc/48/38/86/168483886.db2.gz MJGLVABJZDPYDJ-VQVTYTSYSA-N 0 3 129.203 0.772 50 0 in-vitro ACAAHN C[C@@H]1OCC[C@]12CNCCO2 98210100 168487173 /nfs/dbraw/zinc/48/71/73/168487173.db2.gz QFQKSHBHJGQPPT-YUMQZZPRSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C[C@H](CS(C)(=O)=O)NC1CC1 68590149 168536491 /nfs/dbraw/zinc/53/64/91/168536491.db2.gz AITRKZFZLMGCFA-ZCFIWIBFSA-N 0 3 177.269 0.172 50 0 in-vitro ACAAHN C[C@H](N)C(=O)NCCc1ccccc1 11957481 168542284 /nfs/dbraw/zinc/54/22/84/168542284.db2.gz NEXKSALWCGMYJO-VIFPVBQESA-N 0 3 192.262 0.693 50 0 in-vitro ACAAHN C[C@H](N)C(=O)NCc1ccncc1 11805431 168545299 /nfs/dbraw/zinc/54/52/99/168545299.db2.gz DIZWEGZYRKINND-ZETCQYMHSA-N 0 3 179.223 0.045 50 0 ACAAHN C[C@H](N)c1ccn(C)n1 2537541 168556321 /nfs/dbraw/zinc/55/63/21/168556321.db2.gz IZJQTFALMLLZQJ-YFKPBYRVSA-N 0 3 125.175 0.440 50 0 in-vitro ACAAHN C[C@H]1CC(=O)C[C@@H](C)N1 34089703 168594337 /nfs/dbraw/zinc/59/43/37/168594337.db2.gz LVYOYMNCAWSORG-OLQVQODUSA-N 0 3 127.187 0.716 50 0 in-vitro ACAAHN C[C@H]1CC[S@@](=O)CCN1 85318099 168627157 /nfs/dbraw/zinc/62/71/57/168627157.db2.gz QPIBDXWIHXCSIZ-RCOVLWMOSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@H]1CNCCC1=O 12650060 168639274 /nfs/dbraw/zinc/63/92/74/168639274.db2.gz KTWRIXHINMYODR-YFKPBYRVSA-N 0 3 113.160 0.185 50 0 in-vitro ACAAHN C[C@H]1CNCC2(CCOCC2)O1 83471566 168640112 /nfs/dbraw/zinc/64/01/12/168640112.db2.gz KFEHLGNNRIJKCV-QMMMGPOBSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@H]1CN[C@H](C)CO1 20282316 168641417 /nfs/dbraw/zinc/64/14/17/168641417.db2.gz RPSYMAMREDJAES-RITPCOANSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN C[C@H]1OCC[C@H]1NCc1ccnn1C 95431678 168671543 /nfs/dbraw/zinc/67/15/43/168671543.db2.gz DCKMTJMDQQJKPF-PSASIEDQSA-N 0 3 195.266 0.687 50 0 ACAAHN C[C@]1(C2CC2)CNCCO1 23789594 168684792 /nfs/dbraw/zinc/68/47/92/168684792.db2.gz ADDYLHAEIGUETQ-MRVPVSSYSA-N 0 3 141.214 0.775 50 0 ACAAHN Cc1ccc(CN)cc1S(C)(=O)=O 82638466 168811188 /nfs/dbraw/zinc/81/11/88/168811188.db2.gz KMGIUEVURYGDAE-UHFFFAOYSA-N 0 3 199.275 0.857 50 0 ACAAHN Cc1ccc2n1CCNC2 2495711 168854440 /nfs/dbraw/zinc/85/44/40/168854440.db2.gz NZZIGWDVOCOTPD-UHFFFAOYSA-N 0 3 136.198 0.900 50 0 ACAAHN Cc1cccc(CNCCC(N)=O)c1 32629210 168865670 /nfs/dbraw/zinc/86/56/70/168865670.db2.gz ZRPOIYZVEWMPIL-UHFFFAOYSA-N 0 3 192.262 0.960 50 0 ACAAHN Cc1csc(NC(=O)[C@H](C)N)n1 19516722 168921126 /nfs/dbraw/zinc/92/11/26/168921126.db2.gz MYYKDSYLNCVCBZ-YFKPBYRVSA-N 0 3 185.252 0.737 50 0 ACAAHN Cc1ncccc1CN 2524719 168972744 /nfs/dbraw/zinc/97/27/44/168972744.db2.gz YMROUWDKBBTAPS-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN Cc1nccnc1[C@H](C)N 20418008 168976630 /nfs/dbraw/zinc/97/66/30/168976630.db2.gz ZSXDATROELJNEU-YFKPBYRVSA-N 0 3 137.186 0.805 50 0 ACAAHN Cc1noc([C@@H]2CCCN2)n1 19089597 169001747 /nfs/dbraw/zinc/00/17/47/169001747.db2.gz HVPGJKMIHQOPDG-LURJTMIESA-N 0 3 153.185 0.803 50 0 in-vitro ACAAHN Cc1noc([C@@]2(C)CCCN2)n1 70652811 169002563 /nfs/dbraw/zinc/00/25/63/169002563.db2.gz FLQDPJXNOIAVFY-MRVPVSSYSA-N 0 3 167.212 0.977 50 0 ACAAHN Cc1noc([C@]2(C)CCCN2)n1 70652810 169002747 /nfs/dbraw/zinc/00/27/47/169002747.db2.gz FLQDPJXNOIAVFY-QMMMGPOBSA-N 0 3 167.212 0.977 50 0 ACAAHN Cc1noc([C@H]2CCCN2)n1 19089601 169003373 /nfs/dbraw/zinc/00/33/73/169003373.db2.gz HVPGJKMIHQOPDG-ZCFIWIBFSA-N 0 3 153.185 0.803 50 0 in-vitro ACAAHN Cc1nonc1[C@H]1CCCN1 19089091 169004375 /nfs/dbraw/zinc/00/43/75/169004375.db2.gz DIYORNGAPDTTKE-ZCFIWIBFSA-N 0 3 153.185 0.803 50 0 in-vitro ACAAHN Cc1nsc(N2CCNCC2)n1 60302003 169004706 /nfs/dbraw/zinc/00/47/06/169004706.db2.gz YILAROBYBHNHHI-UHFFFAOYSA-N 0 3 184.268 0.256 50 0 ACAAHN Cc1nocc1CN 20446483 169005500 /nfs/dbraw/zinc/00/55/00/169005500.db2.gz JRPBQFVNYPRYAJ-UHFFFAOYSA-N 0 3 112.132 0.442 50 0 in-vitro ACAAHN Cc1nonc1[C@@H]1CCCN1 19089088 169005660 /nfs/dbraw/zinc/00/56/60/169005660.db2.gz DIYORNGAPDTTKE-LURJTMIESA-N 0 3 153.185 0.803 50 0 in-vitro ACAAHN Cc1oncc1CN 48218331 169013976 /nfs/dbraw/zinc/01/39/76/169013976.db2.gz ZRIIZUYEXSYUNH-UHFFFAOYSA-N 0 3 112.132 0.442 50 0 ACAAHN Cc1scnc1CN 82411207 169016334 /nfs/dbraw/zinc/01/63/34/169016334.db2.gz AOHGZJDGRPUQBG-UHFFFAOYSA-N 0 3 128.200 0.910 50 0 ACAAHN Clc1cc(OC2CNC2)ncn1 42770133 169021045 /nfs/dbraw/zinc/02/10/45/169021045.db2.gz AXZLAPPSEJELCK-UHFFFAOYSA-N 0 3 185.614 0.481 50 0 ACAAHN Clc1cc2c(nn1)CCNC2 35270011 169021756 /nfs/dbraw/zinc/02/17/56/169021756.db2.gz ALJUPDQYZZRFSN-UHFFFAOYSA-N 0 3 169.615 0.776 50 0 in-vitro ACAAHN Clc1cncc(OC2CNC2)n1 42770137 169025950 /nfs/dbraw/zinc/02/59/50/169025950.db2.gz DTCFSDYPCMEIAP-UHFFFAOYSA-N 0 3 185.614 0.481 50 0 in-vitro ACAAHN Clc1ncc2c(n1)CCNC2 35269973 169027513 /nfs/dbraw/zinc/02/75/13/169027513.db2.gz AFGGDJZHKDARGC-UHFFFAOYSA-N 0 3 169.615 0.776 50 0 in-vitro ACAAHN Cn1c(=O)n(C)c2c(CN)cccc21 82896227 169028736 /nfs/dbraw/zinc/02/87/36/169028736.db2.gz OTBSBCPRVDHUKZ-UHFFFAOYSA-N 0 3 191.234 0.336 50 0 ACAAHN Cn1c(=O)c(CN)cc2ccccc21 40165803 169030124 /nfs/dbraw/zinc/03/01/24/169030124.db2.gz STAMLNKDZCBTOO-UHFFFAOYSA-N 0 3 188.230 0.997 50 0 ACAAHN Cn1cc(C2(N)CC2)cn1 74934378 169036300 /nfs/dbraw/zinc/03/63/00/169036300.db2.gz OWJBIEVIQPWJFC-UHFFFAOYSA-N 0 3 137.186 0.368 50 0 in-vitro ACAAHN Cn1cc(CNC2CC2)cn1 15635698 169037907 /nfs/dbraw/zinc/03/79/07/169037907.db2.gz TXOZZTPJCYYMEI-UHFFFAOYSA-N 0 3 151.213 0.672 50 0 ACAAHN Cn1cc(CNC[C@@H]2CCCO2)cn1 11920305 169038244 /nfs/dbraw/zinc/03/82/44/169038244.db2.gz SGJNKGDXCYZVAT-JTQLQIEISA-N 0 3 195.266 0.689 50 0 ACAAHN Cn1cc(CNC[C@H]2CCCO2)cn1 11920306 169038695 /nfs/dbraw/zinc/03/86/95/169038695.db2.gz SGJNKGDXCYZVAT-SNVBAGLBSA-N 0 3 195.266 0.689 50 0 ACAAHN Cn1cc(CN)c(C(F)(F)F)n1 40538468 169038855 /nfs/dbraw/zinc/03/88/55/169038855.db2.gz QGLGYTXANSSOOG-UHFFFAOYSA-N 0 3 179.145 0.898 50 0 in-vitro ACAAHN Cn1cc([C@H](N)c2cccnc2)cn1 20476754 169040991 /nfs/dbraw/zinc/04/09/91/169040991.db2.gz TUIRTOISXUJNHC-SNVBAGLBSA-N 0 3 188.234 0.863 50 0 ACAAHN Cn1cc([C@@]2(C)CNCCO2)cn1 75772250 169041019 /nfs/dbraw/zinc/04/10/19/169041019.db2.gz QZKNQIWHWNZUPG-SECBINFHSA-N 0 3 181.239 0.255 50 0 in-vitro ACAAHN Cn1cc([C@@H](N)c2cccnc2)cn1 20476752 169041739 /nfs/dbraw/zinc/04/17/39/169041739.db2.gz TUIRTOISXUJNHC-JTQLQIEISA-N 0 3 188.234 0.863 50 0 ACAAHN Cn1cc([C@@H](N)C2(CO)CCC2)cn1 241409001 169041981 /nfs/dbraw/zinc/04/19/81/169041981.db2.gz NDTCLHJOLSPMTE-SECBINFHSA-N 0 3 195.266 0.583 50 0 ACAAHN Cn1cc([C@H](N)C2(CO)CCC2)cn1 241409002 169042332 /nfs/dbraw/zinc/04/23/32/169042332.db2.gz NDTCLHJOLSPMTE-VIFPVBQESA-N 0 3 195.266 0.583 50 0 ACAAHN Cn1cc([C@]2(C)CNCCO2)cn1 75772252 169042804 /nfs/dbraw/zinc/04/28/04/169042804.db2.gz QZKNQIWHWNZUPG-VIFPVBQESA-N 0 3 181.239 0.255 50 0 in-vitro ACAAHN Cn1cc2c(n1)CCNC2 34764688 169043253 /nfs/dbraw/zinc/04/32/53/169043253.db2.gz PXFVJRYQSXKFJX-UHFFFAOYSA-N 0 3 137.186 0.066 50 0 in-vitro ACAAHN Cn1ccc(C2(N)CC2)n1 82837025 169045025 /nfs/dbraw/zinc/04/50/25/169045025.db2.gz MELJMIVILPLHSK-UHFFFAOYSA-N 0 3 137.186 0.368 50 0 ACAAHN Cn1ccc2c1CCNC2 26056770 169047876 /nfs/dbraw/zinc/04/78/76/169047876.db2.gz JLMLWTWDUVBDER-UHFFFAOYSA-N 0 3 136.198 0.671 50 0 ACAAHN Cn1ccc2c1CNCC2 26056788 169047892 /nfs/dbraw/zinc/04/78/92/169047892.db2.gz ZUAUMVVHFYDLGK-UHFFFAOYSA-N 0 3 136.198 0.671 50 0 in-vitro ACAAHN Cn1cccc1CN 158567 169049767 /nfs/dbraw/zinc/04/97/67/169049767.db2.gz GGCBARJYVAPZJQ-UHFFFAOYSA-N 0 3 110.160 0.484 50 0 in-vitro ACAAHN Cn1ccnc1[C@@H]1CCCN1 20418088 169053140 /nfs/dbraw/zinc/05/31/40/169053140.db2.gz JKAHTWBETQEAAS-ZETCQYMHSA-N 0 3 151.213 0.845 50 0 in-vitro ACAAHN Cn1ccnc1[C@H](N)C1CC1 11848554 169053295 /nfs/dbraw/zinc/05/32/95/169053295.db2.gz UQAHJVSDSGXTPI-SSDOTTSWSA-N 0 3 151.213 0.830 50 0 in-vitro ACAAHN Cn1ccnc1[C@H]1CCCN1 20418091 169053407 /nfs/dbraw/zinc/05/34/07/169053407.db2.gz JKAHTWBETQEAAS-SSDOTTSWSA-N 0 3 151.213 0.845 50 0 in-vitro ACAAHN Cn1ccnc1[C@H](N)C1CCOCC1 83719439 169053560 /nfs/dbraw/zinc/05/35/60/169053560.db2.gz GHHQGGXVXZZQRG-SECBINFHSA-N 0 3 195.266 0.847 50 0 in-vitro ACAAHN Cn1ccnc1[C@@H](N)C1CC1 11848553 169053803 /nfs/dbraw/zinc/05/38/03/169053803.db2.gz UQAHJVSDSGXTPI-ZETCQYMHSA-N 0 3 151.213 0.830 50 0 in-vitro ACAAHN Cn1ccnc1[C@@H](N)C1CCOCC1 83719441 169053919 /nfs/dbraw/zinc/05/39/19/169053919.db2.gz GHHQGGXVXZZQRG-VIFPVBQESA-N 0 3 195.266 0.847 50 0 in-vitro ACAAHN Cn1cnc(C2(N)CC2)c1 82413770 169055870 /nfs/dbraw/zinc/05/58/70/169055870.db2.gz JNESDSJCNNIMQA-UHFFFAOYSA-N 0 3 137.186 0.368 50 0 ACAAHN Cn1cnc2c1CNCC2 26057021 169055938 /nfs/dbraw/zinc/05/59/38/169055938.db2.gz ZLEYOATWOLMVOE-UHFFFAOYSA-N 0 3 137.186 0.066 50 0 in-vitro ACAAHN Cn1cncc1N 13354653 169057192 /nfs/dbraw/zinc/05/71/92/169057192.db2.gz JKYQSWDQLDFSSJ-UHFFFAOYSA-N 0 3 97.121 0.002 50 0 in-vitro ACAAHN Cn1cncc1C1(N)CC1 82837012 169058413 /nfs/dbraw/zinc/05/84/13/169058413.db2.gz MAJXHKRIMNJVDR-UHFFFAOYSA-N 0 3 137.186 0.368 50 0 in-vitro ACAAHN Cn1cnnc1[C@@H]1CCCN1 19686296 169059823 /nfs/dbraw/zinc/05/98/23/169059823.db2.gz XDUNSNMMXUKPIN-LURJTMIESA-N 0 3 152.201 0.240 50 0 in-vitro ACAAHN Cn1cnnc1[C@H]1CCCN1 19686298 169060134 /nfs/dbraw/zinc/06/01/34/169060134.db2.gz XDUNSNMMXUKPIN-ZCFIWIBFSA-N 0 3 152.201 0.240 50 0 in-vitro ACAAHN Cn1nc(CN)c2c1CCCC2 20270532 169060766 /nfs/dbraw/zinc/06/07/66/169060766.db2.gz XNGHXSWRWARUCX-UHFFFAOYSA-N 0 3 165.240 0.758 50 0 ACAAHN Cn1nc(CN)c2cccnc21 95742737 169060966 /nfs/dbraw/zinc/06/09/66/169060966.db2.gz HREGMTNONUYXHY-UHFFFAOYSA-N 0 3 162.196 0.427 50 0 in-vitro ACAAHN Cn1nc(CN)c2ccccc2c1=O 193381 169061098 /nfs/dbraw/zinc/06/10/98/169061098.db2.gz XXIJSLHCIXQDON-UHFFFAOYSA-N 0 3 189.218 0.392 50 0 ACAAHN Cn1nc(CN)cc1C(F)(F)F 72336345 169061461 /nfs/dbraw/zinc/06/14/61/169061461.db2.gz IQMWXLQPKICYKP-UHFFFAOYSA-N 0 3 179.145 0.898 50 0 ACAAHN Cn1nc(C2CC2)cc1CN 26510653 169061705 /nfs/dbraw/zinc/06/17/05/169061705.db2.gz HUOJCVIQWIMKBU-UHFFFAOYSA-N 0 3 151.213 0.756 50 0 ACAAHN Cn1nc(CN)cc1C1CC1 26510667 169062193 /nfs/dbraw/zinc/06/21/93/169062193.db2.gz CESKEMSAVOEDCK-UHFFFAOYSA-N 0 3 151.213 0.756 50 0 ACAAHN Cn1nc(C(F)(F)F)cc1CN 72209521 169062230 /nfs/dbraw/zinc/06/22/30/169062230.db2.gz BFJJRLFTZRCIRT-UHFFFAOYSA-N 0 3 179.145 0.898 50 0 in-vitro ACAAHN Cn1ncc(CN)c1C(F)(F)F 82164088 169063259 /nfs/dbraw/zinc/06/32/59/169063259.db2.gz RGUPLHDFRSTMGI-UHFFFAOYSA-N 0 3 179.145 0.898 50 0 ACAAHN Cn1nc2c(c1CN)CCCC2 75844954 169063556 /nfs/dbraw/zinc/06/35/56/169063556.db2.gz MAANHVTZLCGSLR-UHFFFAOYSA-N 0 3 165.240 0.758 50 0 ACAAHN Cn1ncc(Br)c1CN 2537528 169064147 /nfs/dbraw/zinc/06/41/47/169064147.db2.gz STMQILHOIXHTQS-UHFFFAOYSA-N 0 3 190.044 0.641 50 0 in-vitro ACAAHN Cn1ncc(Cl)c1CN 2537600 169064913 /nfs/dbraw/zinc/06/49/13/169064913.db2.gz RZXLCHNMSSOLHE-UHFFFAOYSA-N 0 3 145.593 0.532 50 0 ACAAHN Cn1ncc2cc(CN)cnc21 82582927 169065161 /nfs/dbraw/zinc/06/51/61/169065161.db2.gz DMNAUFDGIJTOTG-UHFFFAOYSA-N 0 3 162.196 0.427 50 0 ACAAHN Cn1ncc2c1CCNC2 26056887 169065368 /nfs/dbraw/zinc/06/53/68/169065368.db2.gz QXSMCHPCLANISC-UHFFFAOYSA-N 0 3 137.186 0.066 50 0 in-vitro ACAAHN Cn1ncc2c1CCCNC2 84307101 169065894 /nfs/dbraw/zinc/06/58/94/169065894.db2.gz KWEVSQUHBXYCKQ-UHFFFAOYSA-N 0 3 151.213 0.456 50 0 ACAAHN Cn1ncc2c1CNCC2 26056903 169066174 /nfs/dbraw/zinc/06/61/74/169066174.db2.gz MHVQVYBLIGHWMX-UHFFFAOYSA-N 0 3 137.186 0.066 50 0 in-vitro ACAAHN Cn1ncnc1[C@@H](N)C1CC1 19091733 169068102 /nfs/dbraw/zinc/06/81/02/169068102.db2.gz KMDDVVPUAMQTNR-LURJTMIESA-N 0 3 152.201 0.225 50 0 ACAAHN Cn1ncnc1[C@H](N)C1CC1 19091737 169068507 /nfs/dbraw/zinc/06/85/07/169068507.db2.gz KMDDVVPUAMQTNR-ZCFIWIBFSA-N 0 3 152.201 0.225 50 0 ACAAHN FC(F)(F)COC1CNC1 54931675 169071389 /nfs/dbraw/zinc/07/13/89/169071389.db2.gz TXTIKGOZUZUFMT-UHFFFAOYSA-N 0 3 155.119 0.537 50 0 in-vitro ACAAHN FC(F)(F)OC1CNC1 91252399 169072076 /nfs/dbraw/zinc/07/20/76/169072076.db2.gz AQJPOLHQCSQUHQ-UHFFFAOYSA-N 0 3 141.092 0.495 50 0 ACAAHN FC(F)(F)[C@H]1CNCCN1 30714950 169072856 /nfs/dbraw/zinc/07/28/56/169072856.db2.gz YNEJOOCZWXGXDU-SCSAIBSYSA-N 0 3 154.135 0.110 50 0 in-vitro ACAAHN FC(F)OC1CNC1 95884076 169073422 /nfs/dbraw/zinc/07/34/22/169073422.db2.gz DRBMDELQCZMFKH-UHFFFAOYSA-N 0 3 123.102 0.197 50 0 in-vitro ACAAHN FC(F)c1n[nH]c2c1CNCC2 238860532 169073818 /nfs/dbraw/zinc/07/38/18/169073818.db2.gz ZTJOBDVNMYVDQP-UHFFFAOYSA-N 0 3 173.166 0.993 50 0 ACAAHN FC1=CCCNC1 95347522 169077065 /nfs/dbraw/zinc/07/70/65/169077065.db2.gz QWDSFLRXTYVJEH-UHFFFAOYSA-N 0 3 101.124 0.833 50 0 in-vitro ACAAHN FC[C@@H]1CNC[C@@H](CF)O1 96028938 169078642 /nfs/dbraw/zinc/07/86/42/169078642.db2.gz LWWWYQKBWBKQMP-PHDIDXHHSA-N 0 3 151.156 0.282 50 0 ACAAHN FC[C@@H]1CNC[C@H](CF)O1 96028937 169078838 /nfs/dbraw/zinc/07/88/38/169078838.db2.gz LWWWYQKBWBKQMP-OLQVQODUSA-N 0 3 151.156 0.282 50 0 ACAAHN FC[C@H]1CNC[C@H](CF)O1 96028939 169079996 /nfs/dbraw/zinc/07/99/96/169079996.db2.gz LWWWYQKBWBKQMP-WDSKDSINSA-N 0 3 151.156 0.282 50 0 ACAAHN F[C@H]1CCNC[C@H]1F 95743339 169080262 /nfs/dbraw/zinc/08/02/62/169080262.db2.gz BQWQIGWFVSNAHY-CRCLSJGQSA-N 0 3 121.130 0.656 50 0 ACAAHN F[C@H]1CNCC[C@H]1N1CCC1 95743451 169080639 /nfs/dbraw/zinc/08/06/39/169080639.db2.gz JYRRFTJTUNIUCA-JGVFFNPUSA-N 0 3 158.220 0.392 50 0 ACAAHN F[C@H]1CNCC[C@@H]1N1CCC1 98095802 169080832 /nfs/dbraw/zinc/08/08/32/169080832.db2.gz JYRRFTJTUNIUCA-YUMQZZPRSA-N 0 3 158.220 0.392 50 0 ACAAHN N=C(N)Cl 100007669 169138257 /nfs/dbraw/zinc/13/82/57/169138257.db2.gz RYTLGWCJESCDMY-UHFFFAOYSA-N 0 3 78.502 0.119 50 0 in-vitro ACAAHN N=C(N)Sc1cccc[n+]1[O-] 16951998 169138761 /nfs/dbraw/zinc/13/87/61/169138761.db2.gz UQSKEICXKWTJDF-UHFFFAOYSA-N 0 3 169.209 0.306 50 0 ACAAHN N=C(N)c1cc(NC2CC2)ccn1 61814374 169139582 /nfs/dbraw/zinc/13/95/82/169139582.db2.gz LLYRTHBZCSCCDA-UHFFFAOYSA-N 0 3 176.223 0.940 50 0 ACAAHN NC(=[NH2+])SCc1ncccc1[O-] 3877581 169139616 /nfs/dbraw/zinc/13/96/16/169139616.db2.gz OEPIIAYQPTXZRB-UHFFFAOYSA-N 0 3 183.236 0.914 50 0 ACAAHN NC(=[NH2+])c1cc([O-])cc(O)c1 34925599 169139651 /nfs/dbraw/zinc/13/96/51/169139651.db2.gz LXCMFWXRKJJBDY-UHFFFAOYSA-N 0 3 152.153 0.382 50 0 in-vitro ACAAHN N=C(N)c1cc(N2CCCC2)ccn1 61813962 169140299 /nfs/dbraw/zinc/14/02/99/169140299.db2.gz PTKYKQHDFAZHJC-UHFFFAOYSA-N 0 3 190.250 0.966 50 0 in-vitro ACAAHN N=C(N)c1ccc(F)cn1 71186671 169140593 /nfs/dbraw/zinc/14/05/93/169140593.db2.gz HXQLOIZDVCCXNT-UHFFFAOYSA-N 0 3 139.133 0.505 50 0 ACAAHN N=C(N)c1ccc2cnccc2n1 67173614 169140814 /nfs/dbraw/zinc/14/08/14/169140814.db2.gz BOJGHRQDEALHIT-UHFFFAOYSA-N 0 3 172.191 0.914 50 0 in-vitro ACAAHN NC(=[NH2+])c1cccc([O-])c1 1749240 169141661 /nfs/dbraw/zinc/14/16/61/169141661.db2.gz KXVXWFZZYKNVJS-UHFFFAOYSA-N 0 3 136.154 0.676 50 0 in-vitro ACAAHN N=C(N)c1ccccn1 156702 169141684 /nfs/dbraw/zinc/14/16/84/169141684.db2.gz KNXKVYCVGXFLES-UHFFFAOYSA-N 0 3 121.143 0.366 50 0 in-vitro ACAAHN N=C(N)n1nnc2ccccc21 5520086 169141744 /nfs/dbraw/zinc/14/17/44/169141744.db2.gz PYLUJEDSEQRWTK-UHFFFAOYSA-N 0 3 161.168 0.173 50 0 in-vitro ACAAHN N=C(NN)c1ccnc(Cl)c1 29753743 169143352 /nfs/dbraw/zinc/14/33/52/169143352.db2.gz MRYFCMRKCMVGHH-UHFFFAOYSA-N 0 3 170.603 0.524 50 0 ACAAHN N=C(NN)c1cc(F)cc(F)c1 42291358 169143392 /nfs/dbraw/zinc/14/33/92/169143392.db2.gz ITSXIVGDMJDGQP-UHFFFAOYSA-N 0 3 171.150 0.753 50 0 in-vitro ACAAHN N=C(NO)c1ccncc1 436634 169143683 /nfs/dbraw/zinc/14/36/83/169143683.db2.gz ZUUATXHRJFHSGO-UHFFFAOYSA-N 0 3 137.142 0.386 50 0 in-vitro ACAAHN Nc1[nH][n-]c2cc(=[NH2+])ccc1-2 71261639 169144462 /nfs/dbraw/zinc/14/44/62/169144462.db2.gz YHHLMQVUJKPHIX-UHFFFAOYSA-N 0 3 148.169 0.509 50 0 ACAAHN NC(=O)C1(N)C2CC3CC(C2)CC1C3 55026497 169146428 /nfs/dbraw/zinc/14/64/28/169146428.db2.gz XUXCZQPJNQAHMK-UHFFFAOYSA-N 0 3 194.278 0.625 50 0 ACAAHN NC(=O)C1(N)CCCCC1 19430303 169146564 /nfs/dbraw/zinc/14/65/64/169146564.db2.gz GQEXBJOPGJUKIL-UHFFFAOYSA-N 0 3 142.202 0.133 50 0 in-vitro ACAAHN NC(=O)C1(N)CCCCCC1 20281011 169146691 /nfs/dbraw/zinc/14/66/91/169146691.db2.gz KMIKLGPOGVJVPI-UHFFFAOYSA-N 0 3 156.229 0.523 50 0 in-vitro ACAAHN NC(=O)C1(N2CCCC2)CCOCC1 96034636 169146816 /nfs/dbraw/zinc/14/68/16/169146816.db2.gz XZLQKPCDHDAOKC-UHFFFAOYSA-N 0 3 198.266 0.117 50 0 in-vitro ACAAHN NC(=O)CCNCc1ccccc1 2273624 169149443 /nfs/dbraw/zinc/14/94/43/169149443.db2.gz GGJZFUWYCGSBCO-UHFFFAOYSA-N 0 3 178.235 0.652 50 0 ACAAHN NC(=O)CCNCc1cccnc1 19736872 169149740 /nfs/dbraw/zinc/14/97/40/169149740.db2.gz YPTSYWFJVWRLQY-UHFFFAOYSA-N 0 3 179.223 0.047 50 0 ACAAHN NC(=O)CCNCc1cccs1 19736844 169149772 /nfs/dbraw/zinc/14/97/72/169149772.db2.gz LEEWFQPRAUBGBN-UHFFFAOYSA-N 0 3 184.264 0.713 50 0 ACAAHN NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1 39987570 169150563 /nfs/dbraw/zinc/15/05/63/169150563.db2.gz XZKFUKODIJEUCG-VHSXEESVSA-N 0 3 196.294 0.984 50 0 ACAAHN NC(=O)CN1CC[C@@H]2CCCC[C@H]2C1 39987572 169151446 /nfs/dbraw/zinc/15/14/46/169151446.db2.gz XZKFUKODIJEUCG-UWVGGRQHSA-N 0 3 196.294 0.984 50 0 ACAAHN NC(=O)CNC1Cc2ccccc2C1 9005 169151915 /nfs/dbraw/zinc/15/19/15/169151915.db2.gz MNLULKBKWKTZPE-UHFFFAOYSA-N 0 3 190.246 0.229 50 0 investigational ACAAHN NC(=O)C[C@@H](N)c1ccccc1 19470853 169153304 /nfs/dbraw/zinc/15/33/04/169153304.db2.gz LWTUSLSPLDBOBT-MRVPVSSYSA-N 0 3 164.208 0.562 50 0 ACAAHN NC(=O)C[C@@H](N)c1ccc(F)cc1 19045355 169153776 /nfs/dbraw/zinc/15/37/76/169153776.db2.gz CJSZVUCCALYNSE-MRVPVSSYSA-N 0 3 182.198 0.701 50 0 in-vitro ACAAHN NC(=O)C[C@H](N)c1ccccc1 19470851 169154607 /nfs/dbraw/zinc/15/46/07/169154607.db2.gz LWTUSLSPLDBOBT-QMMMGPOBSA-N 0 3 164.208 0.562 50 0 ACAAHN NC(=O)C[C@H](N)c1ccc(F)cc1 19045351 169155447 /nfs/dbraw/zinc/15/54/47/169155447.db2.gz CJSZVUCCALYNSE-QMMMGPOBSA-N 0 3 182.198 0.701 50 0 in-vitro ACAAHN NC(=O)[C@@H](N)Cc1ccccc1 16051972 169159212 /nfs/dbraw/zinc/15/92/12/169159212.db2.gz OBSIQMZKFXFYLV-QMMMGPOBSA-N 0 3 164.208 0.042 50 0 biogenic,in-vivo ACAAHN NC(=O)[C@@H](N)CC1CCCCC1 2567659 169159469 /nfs/dbraw/zinc/15/94/69/169159469.db2.gz RIMQFSSKEWEZKE-QMMMGPOBSA-N 0 3 170.256 0.769 50 0 ACAAHN NC(=O)[C@@H](N)Cc1ccc(Cl)cc1 34124456 169159610 /nfs/dbraw/zinc/15/96/10/169159610.db2.gz OAEXPYINDLENKI-QMMMGPOBSA-N 0 3 198.653 0.695 50 0 in-vitro ACAAHN NC(=O)[C@H](N)CCC(F)(F)F 83144757 169161951 /nfs/dbraw/zinc/16/19/51/169161951.db2.gz JNHJLLWYQJNHIR-GSVOUGTGSA-N 0 3 170.134 0.142 50 0 ACAAHN NC(=O)[C@H](N)Cc1ccc(Cl)cc1 34124457 169162229 /nfs/dbraw/zinc/16/22/29/169162229.db2.gz OAEXPYINDLENKI-MRVPVSSYSA-N 0 3 198.653 0.695 50 0 in-vitro ACAAHN NC(=O)[C@H](N)Cc1ccccc1 19514483 169162304 /nfs/dbraw/zinc/16/23/04/169162304.db2.gz OBSIQMZKFXFYLV-MRVPVSSYSA-N 0 3 164.208 0.042 50 0 in-vitro ACAAHN NC(=O)[C@H]1CC[C@H](c2ccccc2)N1 96034664 169164466 /nfs/dbraw/zinc/16/44/66/169164466.db2.gz YAFZGWDDRQXPLX-NXEZZACHSA-N 0 3 190.246 0.965 50 0 in-vitro ACAAHN N=C(N=O)C1=CCNC=C1 13130175 169167803 /nfs/dbraw/zinc/16/78/03/169167803.db2.gz JEJGOULWKLAJFD-UHFFFAOYSA-N 0 3 137.142 0.554 50 0 ACAAHN NC(CF)CF 34101086 169168583 /nfs/dbraw/zinc/16/85/83/169168583.db2.gz IYNBZJOPPCLQGM-UHFFFAOYSA-N 0 3 95.092 0.253 50 0 in-vitro ACAAHN NCC(=O)N1CCc2ccccc2C1 11956734 169174282 /nfs/dbraw/zinc/17/42/82/169174282.db2.gz HVIFKULLEDZOTD-UHFFFAOYSA-N 0 3 190.246 0.530 50 0 in-vitro ACAAHN NCC(=O)N1Cc2ccccc2C1 50912416 169174347 /nfs/dbraw/zinc/17/43/47/169174347.db2.gz PJEVMIOUSWALSF-UHFFFAOYSA-N 0 3 176.219 0.488 50 0 in-vitro ACAAHN NCC(=O)NCCC1CCCC1 37740065 169174379 /nfs/dbraw/zinc/17/43/79/169174379.db2.gz MAPTWODTYQSFMD-UHFFFAOYSA-N 0 3 170.256 0.642 50 0 ACAAHN NCC(=O)N1CCc2sccc2C1 21953445 169174857 /nfs/dbraw/zinc/17/48/57/169174857.db2.gz NRRHFNCSXNXKHA-UHFFFAOYSA-N 0 3 196.275 0.592 50 0 in-vitro ACAAHN NCC(=O)NCc1ccccc1 11956647 169175199 /nfs/dbraw/zinc/17/51/99/169175199.db2.gz MYZCBJRJVXAQIV-UHFFFAOYSA-N 0 3 164.208 0.262 50 0 in-vitro ACAAHN NCC(=O)NC1CCCC1 11956602 169175208 /nfs/dbraw/zinc/17/52/08/169175208.db2.gz BHRVKIXDBWVUEH-UHFFFAOYSA-N 0 3 142.202 0.004 50 0 in-vitro ACAAHN NCC(=O)NCc1ccc(Cl)cc1 11956688 169175267 /nfs/dbraw/zinc/17/52/67/169175267.db2.gz PIUDJKVJZZECNL-UHFFFAOYSA-N 0 3 198.653 0.915 50 0 ACAAHN NCC(=O)NC1CCCCC1 1653016 169175387 /nfs/dbraw/zinc/17/53/87/169175387.db2.gz MQLOXQXPTSLRTG-UHFFFAOYSA-N 0 3 156.229 0.394 50 0 in-vitro ACAAHN NCC(=O)NC1Cc2ccccc2C1 49538589 169175446 /nfs/dbraw/zinc/17/54/46/169175446.db2.gz UWPTYLJSWCCUFZ-UHFFFAOYSA-N 0 3 190.246 0.229 50 0 ACAAHN NCC(=O)NCCc1ccccc1 11956729 169175495 /nfs/dbraw/zinc/17/54/95/169175495.db2.gz AOTLMPMRTWNYBN-UHFFFAOYSA-N 0 3 178.235 0.304 50 0 in-vitro ACAAHN [NH3+]CCCNC(=O)c1ccccc1[O-] 19470442 169183573 /nfs/dbraw/zinc/18/35/73/169183573.db2.gz ZKOOSTQXWGNFJT-UHFFFAOYSA-N 0 3 194.234 0.471 50 0 ACAAHN [NH3+]CCCNC(=O)c1cccc([O-])c1 19436817 169183994 /nfs/dbraw/zinc/18/39/94/169183994.db2.gz MAWKLMNIHFOCLF-UHFFFAOYSA-N 0 3 194.234 0.471 50 0 in-vitro ACAAHN [NH3+]CCCNC(=O)c1ccc([O-])cc1 19505689 169184072 /nfs/dbraw/zinc/18/40/72/169184072.db2.gz IGXXFEKHLADKKH-UHFFFAOYSA-N 0 3 194.234 0.471 50 0 in-vitro ACAAHN NCCN1C(=O)Cc2ccccc21 19269287 169187776 /nfs/dbraw/zinc/18/77/76/169187776.db2.gz IAZZQHWJVICMPL-UHFFFAOYSA-N 0 3 176.219 0.534 50 0 in-vitro ACAAHN [NH3+]CCNC(=O)c1ccc([O-])cc1 19276713 169188324 /nfs/dbraw/zinc/18/83/24/169188324.db2.gz UKTLWMQAFZSILY-UHFFFAOYSA-N 0 3 180.207 0.081 50 0 in-vitro ACAAHN [NH3+]CCNC(=O)c1ccccc1[O-] 22212557 169189814 /nfs/dbraw/zinc/18/98/14/169189814.db2.gz MJPIALJMHRDNQD-UHFFFAOYSA-N 0 3 180.207 0.081 50 0 ACAAHN NCCS(=O)(=O)CC1CCC1 88061775 169191629 /nfs/dbraw/zinc/19/16/29/169191629.db2.gz OWIYPHGLGOATAL-UHFFFAOYSA-N 0 3 177.269 0.160 50 0 in-vitro ACAAHN NCCS(=O)(=O)c1ccccc1 2386748 169191688 /nfs/dbraw/zinc/19/16/88/169191688.db2.gz HEKKXNNVIAECAN-UHFFFAOYSA-N 0 3 185.248 0.419 50 0 in-vitro ACAAHN NCCS(=O)(=O)Cc1ccccc1 19480383 169192245 /nfs/dbraw/zinc/19/22/45/169192245.db2.gz HFXOJXCIDOLORW-UHFFFAOYSA-N 0 3 199.275 0.560 50 0 in-vitro ACAAHN NCCS(=O)(=O)c1cccs1 11896445 169192331 /nfs/dbraw/zinc/19/23/31/169192331.db2.gz GLPQCELTTQZIBG-UHFFFAOYSA-N 0 3 191.277 0.481 50 0 in-vitro ACAAHN NCC[S@@](=O)c1ccccc1F 40954754 169196185 /nfs/dbraw/zinc/19/61/85/169196185.db2.gz MVWOSIPMIMLXLZ-LBPRGKRZSA-N 0 3 187.239 0.892 50 0 in-vitro ACAAHN NCC[S@](=O)c1ccccc1F 40954752 169196413 /nfs/dbraw/zinc/19/64/13/169196413.db2.gz MVWOSIPMIMLXLZ-GFCCVEGCSA-N 0 3 187.239 0.892 50 0 in-vitro ACAAHN NCC[S@](=O)C(F)(F)F 82632475 169196502 /nfs/dbraw/zinc/19/65/02/169196502.db2.gz CGASGTDLLZMOQN-SECBINFHSA-N 0 3 161.148 0.214 50 0 ACAAHN NCC[S@@](=O)c1ccccc1 6582381 169196552 /nfs/dbraw/zinc/19/65/52/169196552.db2.gz USGBICHYFBISPZ-NSHDSACASA-N 0 3 169.249 0.753 50 0 in-vitro ACAAHN NCC[S@@](=O)C(F)(F)F 82632474 169196558 /nfs/dbraw/zinc/19/65/58/169196558.db2.gz CGASGTDLLZMOQN-VIFPVBQESA-N 0 3 161.148 0.214 50 0 ACAAHN NCC[S@@](=O)Cc1ccccc1 40954786 169196798 /nfs/dbraw/zinc/19/67/98/169196798.db2.gz TXOQYDGOZNSRSH-LBPRGKRZSA-N 0 3 183.276 0.894 50 0 in-vitro ACAAHN NCC[S@](=O)Cc1ccccc1 40954784 169196985 /nfs/dbraw/zinc/19/69/85/169196985.db2.gz TXOQYDGOZNSRSH-GFCCVEGCSA-N 0 3 183.276 0.894 50 0 in-vitro ACAAHN NCC[S@](=O)c1ccccc1 5217925 169197119 /nfs/dbraw/zinc/19/71/19/169197119.db2.gz USGBICHYFBISPZ-LLVKDONJSA-N 0 3 169.249 0.753 50 0 in-vitro ACAAHN [NH3+]CCc1nc2c([O-])cccc2[nH]1 100027141 169200923 /nfs/dbraw/zinc/20/09/23/169200923.db2.gz FHDGDZMBOVXTAD-UHFFFAOYSA-N 0 3 177.207 0.770 50 0 ACAAHN NCCn1c(=O)[nH]c2ccccc21 20397515 169200954 /nfs/dbraw/zinc/20/09/54/169200954.db2.gz QRXBDDXQNITPII-UHFFFAOYSA-N 0 3 177.207 0.288 50 0 in-vitro ACAAHN NCCn1ncc2ccccc2c1=O 19093021 169201613 /nfs/dbraw/zinc/20/16/13/169201613.db2.gz SRXNPHFNGMIZQU-UHFFFAOYSA-N 0 3 189.218 0.355 50 0 in-vitro ACAAHN NCCn1cnc2sccc2c1=O 19475662 169201813 /nfs/dbraw/zinc/20/18/13/169201813.db2.gz RMFGOKHODWOEEE-UHFFFAOYSA-N 0 3 195.247 0.417 50 0 ACAAHN NCCn1cnc2ccccc2c1=O 1595627 169202263 /nfs/dbraw/zinc/20/22/63/169202263.db2.gz SCDNBWPDMOXOEZ-UHFFFAOYSA-N 0 3 189.218 0.355 50 0 ACAAHN NCCn1cnc2ccsc2c1=O 37382794 169202271 /nfs/dbraw/zinc/20/22/71/169202271.db2.gz RLBQITSEZMWQPO-UHFFFAOYSA-N 0 3 195.247 0.417 50 0 ACAAHN NC[C@@H](F)C(F)(F)F 44248625 169202738 /nfs/dbraw/zinc/20/27/38/169202738.db2.gz JFZSMCOKEWTTBJ-UWTATZPHSA-N 0 3 131.072 0.846 50 0 ACAAHN NC[C@@H](N)c1c(F)cccc1F 35677064 169203463 /nfs/dbraw/zinc/20/34/63/169203463.db2.gz UXHWVPQAZDPIPR-SSDOTTSWSA-N 0 3 172.178 0.923 50 0 ACAAHN NC[C@@H](Cc1ccc(F)cc1)C(N)=O 20579985 169203495 /nfs/dbraw/zinc/20/34/95/169203495.db2.gz AOVNHZKZKPEZEX-MRVPVSSYSA-N 0 3 196.225 0.428 50 0 in-vitro ACAAHN NC[C@@H](O)c1ccoc1 78676049 169204531 /nfs/dbraw/zinc/20/45/31/169204531.db2.gz AKMQTTJUDZQMDN-ZCFIWIBFSA-N 0 3 127.143 0.272 50 0 ACAAHN NC[C@@H](O)c1ccco1 2525311 169204628 /nfs/dbraw/zinc/20/46/28/169204628.db2.gz JWQAFPHYLSGNSK-RXMQYKEDSA-N 0 3 127.143 0.272 50 0 ACAAHN NC[C@@H](O)c1cccs1 2525312 169204936 /nfs/dbraw/zinc/20/49/36/169204936.db2.gz LOULKRKJFMPTJQ-RXMQYKEDSA-N 0 3 143.211 0.740 50 0 in-vitro ACAAHN NC[C@@H](O)c1ccccn1 2513176 169205129 /nfs/dbraw/zinc/20/51/29/169205129.db2.gz FLYWNSMGGSBXLK-SSDOTTSWSA-N 0 3 138.170 0.074 50 0 in-vitro ACAAHN NC[C@@H](O)c1cncs1 39134489 169205271 /nfs/dbraw/zinc/20/52/71/169205271.db2.gz XEHFHMZPLZJUQB-SCSAIBSYSA-N 0 3 144.199 0.135 50 0 ACAAHN NC[C@@H](O)c1c(F)cccc1F 13858481 169205273 /nfs/dbraw/zinc/20/52/73/169205273.db2.gz RRHQXTUNHJLDMM-SSDOTTSWSA-N 0 3 173.162 0.957 50 0 in-vitro ACAAHN NC[C@@H](O)c1ccccc1O 6095426 169205393 /nfs/dbraw/zinc/20/53/93/169205393.db2.gz NAMWREVXAKBGFY-MRVPVSSYSA-N 0 3 153.181 0.384 50 0 in-vitro ACAAHN NC[C@@H]1CC(C(F)(F)F)=NO1 236217309 169206158 /nfs/dbraw/zinc/20/61/58/169206158.db2.gz DVFDZVXCPBWKHI-VKHMYHEASA-N 0 3 168.118 0.652 50 0 ACAAHN NC[C@@H]1CC(Cl)=NO1 34239424 169206162 /nfs/dbraw/zinc/20/61/62/169206162.db2.gz SKWXPLMKYIMUQE-VKHMYHEASA-N 0 3 134.566 0.286 50 0 ACAAHN NC[C@@H]1C(=O)Nc2ccc(F)cc21 15635691 169206943 /nfs/dbraw/zinc/20/69/43/169206943.db2.gz ALAQFQSRSWVPPR-ZETCQYMHSA-N 0 3 180.182 0.820 50 0 in-vitro ACAAHN NC[C@@H](c1ccco1)N1CCOCC1 19702317 169206981 /nfs/dbraw/zinc/20/69/81/169206981.db2.gz NRMDJRDSDKGPFH-VIFPVBQESA-N 0 3 196.250 0.612 50 0 in-vitro ACAAHN NC[C@@H]1C(=O)Nc2ccccc21 100039713 169207089 /nfs/dbraw/zinc/20/70/89/169207089.db2.gz RPCWYJTZFRGQFH-ZETCQYMHSA-N 0 3 162.192 0.681 50 0 in-vitro ACAAHN NC[C@@H]1CC(=O)c2ccccc2O1 138431440 169207193 /nfs/dbraw/zinc/20/71/93/169207193.db2.gz UTIGGFSFSWUDIR-ZETCQYMHSA-N 0 3 177.203 0.979 50 0 in-vitro ACAAHN NC[C@@H]1CNc2ccccc2O1 20357703 169209594 /nfs/dbraw/zinc/20/95/94/169209594.db2.gz IGINVTLDGILHIM-SSDOTTSWSA-N 0 3 164.208 0.818 50 0 ACAAHN NC[C@@H]1CS(=O)(=O)c2ccccc21 35688504 169209606 /nfs/dbraw/zinc/20/96/06/169209606.db2.gz MYQGSPPNUJYZPP-SSDOTTSWSA-N 0 3 197.259 0.516 50 0 ACAAHN NC[C@@H]1CN(c2ccccc2)C(=O)O1 11920027 169210082 /nfs/dbraw/zinc/21/00/82/169210082.db2.gz QQJDFBSOHQQLGC-SECBINFHSA-N 0 3 192.218 0.971 50 0 ACAAHN NC[C@@H]1Cc2ccccc2NC1=O 11982164 169210766 /nfs/dbraw/zinc/21/07/66/169210766.db2.gz OOBQTKJLWXKQHA-QMMMGPOBSA-N 0 3 176.219 0.756 50 0 in-vitro ACAAHN NC[C@@H]1NCCc2sccc21 90394300 169210787 /nfs/dbraw/zinc/21/07/87/169210787.db2.gz HKXJRTHHSITXHE-ZETCQYMHSA-N 0 3 168.265 0.894 50 0 ACAAHN NC[C@H](Cc1ccc(F)cc1)C(N)=O 20579988 169211708 /nfs/dbraw/zinc/21/17/08/169211708.db2.gz AOVNHZKZKPEZEX-QMMMGPOBSA-N 0 3 196.225 0.428 50 0 in-vitro ACAAHN NC[C@H](F)C(F)(F)F 44248623 169212111 /nfs/dbraw/zinc/21/21/11/169212111.db2.gz JFZSMCOKEWTTBJ-REOHCLBHSA-N 0 3 131.072 0.846 50 0 ACAAHN NC[C@H](N)c1c(F)cccc1F 35677065 169212834 /nfs/dbraw/zinc/21/28/34/169212834.db2.gz UXHWVPQAZDPIPR-ZETCQYMHSA-N 0 3 172.178 0.923 50 0 ACAAHN NC[C@H](O)c1cccs1 1593001 169213567 /nfs/dbraw/zinc/21/35/67/169213567.db2.gz LOULKRKJFMPTJQ-YFKPBYRVSA-N 0 3 143.211 0.740 50 0 in-vitro ACAAHN NC[C@H](O)c1cncs1 39134490 169213703 /nfs/dbraw/zinc/21/37/03/169213703.db2.gz XEHFHMZPLZJUQB-BYPYZUCNSA-N 0 3 144.199 0.135 50 0 ACAAHN NC[C@H](O)c1c(F)cccc1F 13858482 169213780 /nfs/dbraw/zinc/21/37/80/169213780.db2.gz RRHQXTUNHJLDMM-ZETCQYMHSA-N 0 3 173.162 0.957 50 0 in-vitro ACAAHN NC[C@H](O)c1ccoc1 78676052 169213944 /nfs/dbraw/zinc/21/39/44/169213944.db2.gz AKMQTTJUDZQMDN-LURJTMIESA-N 0 3 127.143 0.272 50 0 ACAAHN NC[C@H](O)c1ccccc1O 6095453 169214254 /nfs/dbraw/zinc/21/42/54/169214254.db2.gz NAMWREVXAKBGFY-QMMMGPOBSA-N 0 3 153.181 0.384 50 0 in-vitro ACAAHN NC[C@H](O)c1ccccn1 15020715 169214337 /nfs/dbraw/zinc/21/43/37/169214337.db2.gz FLYWNSMGGSBXLK-ZETCQYMHSA-N 0 3 138.170 0.074 50 0 in-vitro ACAAHN NC[C@H](O)c1ccco1 4240322 169214351 /nfs/dbraw/zinc/21/43/51/169214351.db2.gz JWQAFPHYLSGNSK-YFKPBYRVSA-N 0 3 127.143 0.272 50 0 ACAAHN NC[C@H]1C(=O)Nc2ccc(F)cc21 100011130 169214604 /nfs/dbraw/zinc/21/46/04/169214604.db2.gz ALAQFQSRSWVPPR-SSDOTTSWSA-N 0 3 180.182 0.820 50 0 in-vitro ACAAHN NC[C@H]1CC(C(F)(F)F)=NO1 258438736 169214675 /nfs/dbraw/zinc/21/46/75/169214675.db2.gz DVFDZVXCPBWKHI-GSVOUGTGSA-N 0 3 168.118 0.652 50 0 ACAAHN NC[C@H]1C(=O)Nc2ccccc21 14808475 169214820 /nfs/dbraw/zinc/21/48/20/169214820.db2.gz RPCWYJTZFRGQFH-SSDOTTSWSA-N 0 3 162.192 0.681 50 0 in-vitro ACAAHN NC[C@H]1CC(Cl)=NO1 34239423 169215168 /nfs/dbraw/zinc/21/51/68/169215168.db2.gz SKWXPLMKYIMUQE-GSVOUGTGSA-N 0 3 134.566 0.286 50 0 ACAAHN NC[C@H]1CC(=O)c2ccccc2O1 138431323 169215276 /nfs/dbraw/zinc/21/52/76/169215276.db2.gz UTIGGFSFSWUDIR-SSDOTTSWSA-N 0 3 177.203 0.979 50 0 in-vitro ACAAHN NC[C@H](c1ccco1)N1CCOCC1 19702315 169215375 /nfs/dbraw/zinc/21/53/75/169215375.db2.gz NRMDJRDSDKGPFH-SECBINFHSA-N 0 3 196.250 0.612 50 0 in-vitro ACAAHN NCc1c[n+]([O-])ccc1C(F)(F)F 44249991 169218288 /nfs/dbraw/zinc/21/82/88/169218288.db2.gz UWKFOLKCXQGJMI-UHFFFAOYSA-N 0 3 192.140 0.798 50 0 ACAAHN NCc1c[nH]nc1C(F)(F)F 82851187 169218389 /nfs/dbraw/zinc/21/83/89/169218389.db2.gz CLPPCPIPIUXYDE-UHFFFAOYSA-N 0 3 165.118 0.887 50 0 ACAAHN NCc1cc(-c2ccncc2)n[nH]1 50478880 169218400 /nfs/dbraw/zinc/21/84/00/169218400.db2.gz RNRVXVQGZVKOAG-UHFFFAOYSA-N 0 3 174.207 0.930 50 0 in-vitro ACAAHN NCc1cc(C(F)(F)F)n[nH]1 72209522 169218628 /nfs/dbraw/zinc/21/86/28/169218628.db2.gz LLYMWMOKKONGOI-UHFFFAOYSA-N 0 3 165.118 0.887 50 0 ACAAHN NCc1cc(=O)n2ccccc2n1 47844254 169218776 /nfs/dbraw/zinc/21/87/76/169218776.db2.gz QZENZOKMVUQPGC-UHFFFAOYSA-N 0 3 175.191 0.153 50 0 ACAAHN NCc1c(C(N)=O)oc2ccccc12 57218401 169218843 /nfs/dbraw/zinc/21/88/43/169218843.db2.gz XCLVOKQBAZMTIN-UHFFFAOYSA-N 0 3 190.202 0.990 50 0 ACAAHN NCc1cc(C2CC2)n[nH]1 4386894 169219097 /nfs/dbraw/zinc/21/90/97/169219097.db2.gz HBZWOJBTQUEVIF-UHFFFAOYSA-N 0 3 137.186 0.746 50 0 in-vitro ACAAHN NCc1c(N)cccc1F 4240288 169219520 /nfs/dbraw/zinc/21/95/20/169219520.db2.gz KBIXYFABFIYSAU-UHFFFAOYSA-N 0 3 140.161 0.867 50 0 in-vitro ACAAHN NCc1c2c(n[nH]c1=O)CCCC2 77060290 169219628 /nfs/dbraw/zinc/21/96/28/169219628.db2.gz DHIKVGCSCXTXJK-UHFFFAOYSA-N 0 3 179.223 0.107 50 0 ACAAHN NCc1cc(Cl)c[nH]c1=O 83339691 169220114 /nfs/dbraw/zinc/22/01/14/169220114.db2.gz DLXRPFXKWWTZRT-UHFFFAOYSA-N 0 3 158.588 0.487 50 0 ACAAHN NCc1cc(N)ccc1F 39118537 169220147 /nfs/dbraw/zinc/22/01/47/169220147.db2.gz IAPWZQWCTVUHEA-UHFFFAOYSA-N 0 3 140.161 0.867 50 0 ACAAHN NCc1cc(F)ccn1 44831826 169220382 /nfs/dbraw/zinc/22/03/82/169220382.db2.gz DNMPPSVFDPNLTC-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 ACAAHN NCc1cc(OC2COC2)ccn1 83351122 169220444 /nfs/dbraw/zinc/22/04/44/169220444.db2.gz QPHCNYUENDZHPF-UHFFFAOYSA-N 0 3 180.207 0.318 50 0 ACAAHN NCc1cc2c(cn1)OCCO2 82851898 169220579 /nfs/dbraw/zinc/22/05/79/169220579.db2.gz IFOOHAKUPKRGJD-UHFFFAOYSA-N 0 3 166.180 0.312 50 0 in-vitro ACAAHN NCc1cc(OC2CCC2)ncn1 98214029 169220588 /nfs/dbraw/zinc/22/05/88/169220588.db2.gz DBKAAZQIZQKWRQ-UHFFFAOYSA-N 0 3 179.223 0.867 50 0 ACAAHN NCc1cc(Cl)ncn1 72267027 169220669 /nfs/dbraw/zinc/22/06/69/169220669.db2.gz JCRPPUPAPVOGRW-UHFFFAOYSA-N 0 3 143.577 0.589 50 0 ACAAHN NCc1cc(O)ccc1F 75926746 169220736 /nfs/dbraw/zinc/22/07/36/169220736.db2.gz SXPUYUKLYFBBLR-UHFFFAOYSA-N 0 3 141.145 0.990 50 0 in-vitro ACAAHN NCc1cc2ccccc2[nH]c1=O 11980025 169220802 /nfs/dbraw/zinc/22/08/02/169220802.db2.gz MLESURIUDBBHSZ-UHFFFAOYSA-N 0 3 174.203 0.987 50 0 in-vitro ACAAHN NCc1cc2c([nH]c1=O)CCCC2 43404603 169220809 /nfs/dbraw/zinc/22/08/09/169220809.db2.gz XQNXXQGHSDDDQO-UHFFFAOYSA-N 0 3 178.235 0.712 50 0 ACAAHN NCc1cc(N)ccn1 44547431 169220878 /nfs/dbraw/zinc/22/08/78/169220878.db2.gz AURGEKGUIZVWLL-UHFFFAOYSA-N 0 3 123.159 0.123 50 0 ACAAHN NCc1cc(OCC2CC2)ncn1 98214048 169220931 /nfs/dbraw/zinc/22/09/31/169220931.db2.gz CFLNFQFIGIYGJM-UHFFFAOYSA-N 0 3 179.223 0.724 50 0 ACAAHN NCc1cc2c([nH]c1=O)CCC2 43404609 169221012 /nfs/dbraw/zinc/22/10/12/169221012.db2.gz ACEPGLSYFIHKNB-UHFFFAOYSA-N 0 3 164.208 0.322 50 0 in-vitro ACAAHN NCc1cc(O)cc(O)c1 2524616 169221175 /nfs/dbraw/zinc/22/11/75/169221175.db2.gz AZQGXRRASGSLAD-UHFFFAOYSA-N 0 3 139.154 0.557 50 0 in-vitro ACAAHN NCc1cc2c(cn1)OCO2 82841251 169221177 /nfs/dbraw/zinc/22/11/77/169221177.db2.gz HFVGGZKIYLOLDX-UHFFFAOYSA-N 0 3 152.153 0.269 50 0 in-vitro ACAAHN [NH3+]Cc1cc(=O)[n-]s1 84548952 169221248 /nfs/dbraw/zinc/22/12/48/169221248.db2.gz QVBUOPGWPXUAHT-UHFFFAOYSA-N 0 3 130.172 0.307 50 0 in-vitro ACAAHN NCc1cc2n(n1)CCCC2 82841160 169221749 /nfs/dbraw/zinc/22/17/49/169221749.db2.gz OBGJBMOLTSESKQ-UHFFFAOYSA-N 0 3 151.213 0.678 50 0 ACAAHN NCc1ccc(Cl)nn1 79438415 169221764 /nfs/dbraw/zinc/22/17/64/169221764.db2.gz NXUGXZBODUKCKN-UHFFFAOYSA-N 0 3 143.577 0.589 50 0 in-vitro ACAAHN NCc1cc2cnoc2cn1 169804270 169222091 /nfs/dbraw/zinc/22/20/91/169222091.db2.gz YMBGKSSGSRQZML-UHFFFAOYSA-N 0 3 149.153 0.682 50 0 ACAAHN NCc1cc2ccccn2n1 2527294 169222165 /nfs/dbraw/zinc/22/21/65/169222165.db2.gz ZMUQQQPLBINFTP-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 in-vitro ACAAHN NCc1cc2oncc2cn1 169804272 169222353 /nfs/dbraw/zinc/22/23/53/169222353.db2.gz OVSJDOJYOQHKEX-UHFFFAOYSA-N 0 3 149.153 0.682 50 0 ACAAHN NCc1ccc(C=O)cc1 2524623 169222405 /nfs/dbraw/zinc/22/24/05/169222405.db2.gz WTOVNDAVEOVZAL-UHFFFAOYSA-N 0 3 135.166 0.958 50 0 in-vitro ACAAHN [NH3+]Cc1ccc(F)c([O-])c1 82410097 169222437 /nfs/dbraw/zinc/22/24/37/169222437.db2.gz MITDKCUPBXYTCM-UHFFFAOYSA-N 0 3 141.145 0.990 50 0 ACAAHN NCc1cc2n(n1)CCC2 18482263 169222696 /nfs/dbraw/zinc/22/26/96/169222696.db2.gz ZMHIKERLIAEXLT-UHFFFAOYSA-N 0 3 137.186 0.288 50 0 ACAAHN NCc1cc2n(n1)CCCO2 45930314 169222764 /nfs/dbraw/zinc/22/27/64/169222764.db2.gz MGMWFYWOSLWJMW-UHFFFAOYSA-N 0 3 153.185 0.124 50 0 ACAAHN NCc1ccc(CN)o1 22052187 169222903 /nfs/dbraw/zinc/22/29/03/169222903.db2.gz VKLGKDZCKSMSHG-UHFFFAOYSA-N 0 3 126.159 0.197 50 0 in-vitro ACAAHN NCc1ccc(N)cc1F 39118493 169223082 /nfs/dbraw/zinc/22/30/82/169223082.db2.gz BKWCMHZDPKBMJC-UHFFFAOYSA-N 0 3 140.161 0.867 50 0 ACAAHN [NH3+]Cc1ccc([O-])c(F)c1 36887037 169223143 /nfs/dbraw/zinc/22/31/43/169223143.db2.gz IYXYEJVZFHQIHQ-UHFFFAOYSA-N 0 3 141.145 0.990 50 0 in-vitro ACAAHN NCc1ccc(O)cn1 66322804 169223181 /nfs/dbraw/zinc/22/31/81/169223181.db2.gz LOSPQOIONHJXIF-UHFFFAOYSA-N 0 3 124.143 0.246 50 0 in-vitro ACAAHN NCc1ccc(OCCN2CC2)nc1 20357688 169223296 /nfs/dbraw/zinc/22/32/96/169223296.db2.gz SZWKFJRUYQHALE-UHFFFAOYSA-N 0 3 193.250 0.235 50 0 ACAAHN NCc1ccc(F)nc1 35570030 169223300 /nfs/dbraw/zinc/22/33/00/169223300.db2.gz KYRWSLUCAPNJPI-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN NCc1ccc2c(=O)cc[nH]c2c1 38760565 169223355 /nfs/dbraw/zinc/22/33/55/169223355.db2.gz CBYIXOGCVSMBQK-UHFFFAOYSA-N 0 3 174.203 0.987 50 0 in-vitro ACAAHN N[C@@H](C(=O)[O-])c1ccc(C[NH3+])cc1 144592587 169223455 /nfs/dbraw/zinc/22/34/55/169223455.db2.gz ASRVEEPYXSBQFY-MRVPVSSYSA-N 0 3 180.207 0.230 50 0 ACAAHN NCc1ccc(N)cn1 21985576 169223772 /nfs/dbraw/zinc/22/37/72/169223772.db2.gz YXDAMOUNDLMYLT-UHFFFAOYSA-N 0 3 123.159 0.123 50 0 in-vitro ACAAHN [NH3+]Cc1ccc([O-])cc1F 2524620 169223810 /nfs/dbraw/zinc/22/38/10/169223810.db2.gz VPSAMJPQAGOBGM-UHFFFAOYSA-N 0 3 141.145 0.990 50 0 in-vitro ACAAHN NCc1ccc(F)cn1 39050203 169223838 /nfs/dbraw/zinc/22/38/38/169223838.db2.gz OALKYGZLLCDVEN-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN N[C@H](C(=O)[O-])c1ccc(C[NH3+])cc1 144592383 169223866 /nfs/dbraw/zinc/22/38/66/169223866.db2.gz ASRVEEPYXSBQFY-QMMMGPOBSA-N 0 3 180.207 0.230 50 0 ACAAHN NCc1cccc2c1OCC(=O)N2 82870263 169223982 /nfs/dbraw/zinc/22/39/82/169223982.db2.gz UTEIBZWEKRPTQM-UHFFFAOYSA-N 0 3 178.191 0.476 50 0 ACAAHN NCc1ccc[nH]1 11848725 169224040 /nfs/dbraw/zinc/22/40/40/169224040.db2.gz YXMWGHKZTMANIJ-UHFFFAOYSA-N 0 3 96.133 0.473 50 0 in-vitro ACAAHN NCc1cccc2c1NC(=O)C2 44248982 169224119 /nfs/dbraw/zinc/22/41/19/169224119.db2.gz CKIMGYNVRWHHTA-UHFFFAOYSA-N 0 3 162.192 0.640 50 0 ACAAHN NCc1cccc(N)n1 39051175 169224123 /nfs/dbraw/zinc/22/41/23/169224123.db2.gz UTKGYZXUDZUKIM-UHFFFAOYSA-N 0 3 123.159 0.123 50 0 in-vitro ACAAHN NCc1cccc(NC(N)=O)c1 20284988 169224126 /nfs/dbraw/zinc/22/41/26/169224126.db2.gz VWRLPFDNAPTGQA-UHFFFAOYSA-N 0 3 165.196 0.636 50 0 in-vitro ACAAHN NCc1ccccc1CO 20216402 169224327 /nfs/dbraw/zinc/22/43/27/169224327.db2.gz FTFHSGKASINZBY-UHFFFAOYSA-N 0 3 137.182 0.638 50 0 in-vitro ACAAHN NCc1cccc2c1OCCO2 4277241 169224367 /nfs/dbraw/zinc/22/43/67/169224367.db2.gz OKRXRKUGZVMPKX-UHFFFAOYSA-N 0 3 165.192 0.917 50 0 in-vitro ACAAHN NCc1ccccc1N1CC[C@@H](O)C1 42783817 169224405 /nfs/dbraw/zinc/22/44/05/169224405.db2.gz LTBPBFJZHZJYOR-SNVBAGLBSA-N 0 3 192.262 0.716 50 0 ACAAHN NCc1ccccc1N1CC[C@H](O)C1 42783816 169224480 /nfs/dbraw/zinc/22/44/80/169224480.db2.gz LTBPBFJZHZJYOR-JTQLQIEISA-N 0 3 192.262 0.716 50 0 ACAAHN NCc1cccc(-n2ccnc2)n1 20357693 169224500 /nfs/dbraw/zinc/22/45/00/169224500.db2.gz FDLWUPPSUSTXML-UHFFFAOYSA-N 0 3 174.207 0.726 50 0 ACAAHN NCc1cccc2c1OCO2 32629439 169224531 /nfs/dbraw/zinc/22/45/31/169224531.db2.gz WOSCKVGRNOPBKO-UHFFFAOYSA-N 0 3 151.165 0.874 50 0 in-vitro ACAAHN NCc1cccc(F)n1 39050862 169224607 /nfs/dbraw/zinc/22/46/07/169224607.db2.gz VZKASTPCSJWJIG-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN NCc1ccccc1OCCO 19966559 169224629 /nfs/dbraw/zinc/22/46/29/169224629.db2.gz LEFZVRBJXDFHRV-UHFFFAOYSA-N 0 3 167.208 0.516 50 0 in-vitro ACAAHN NCc1cccc(CO)n1 21985022 169224640 /nfs/dbraw/zinc/22/46/40/169224640.db2.gz YDFGMPWIEVDROI-UHFFFAOYSA-N 0 3 138.170 0.033 50 0 in-vitro ACAAHN NCc1ccccc1OCC(N)=O 20285754 169224667 /nfs/dbraw/zinc/22/46/67/169224667.db2.gz KZHYCNKGHCDHBS-UHFFFAOYSA-N 0 3 180.207 0.009 50 0 ACAAHN NCc1cccc2ccnn12 66354402 169224724 /nfs/dbraw/zinc/22/47/24/169224724.db2.gz XXNGBAGZEYIERT-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 in-vitro ACAAHN NCc1ccccc1N 389679 169224727 /nfs/dbraw/zinc/22/47/27/169224727.db2.gz GVOYKJPMUUJXBS-UHFFFAOYSA-N 0 3 122.171 0.728 50 0 in-vitro ACAAHN NCc1cccc(OC2COC2)n1 83351121 169224751 /nfs/dbraw/zinc/22/47/51/169224751.db2.gz PARHYWHLQLWMCA-UHFFFAOYSA-N 0 3 180.207 0.318 50 0 ACAAHN NCc1ccccn1 11050 169224753 /nfs/dbraw/zinc/22/47/53/169224753.db2.gz WOXFMYVTSLAQMO-UHFFFAOYSA-N 0 3 108.144 0.540 50 0 in-vitro ACAAHN NCc1cccc(C(N)=O)c1 19722424 169224777 /nfs/dbraw/zinc/22/47/77/169224777.db2.gz HYHLWVJLJXARGY-UHFFFAOYSA-N 0 3 150.181 0.244 50 0 in-vitro ACAAHN [NH3+]Cc1cccc([O-])c1F 79057780 169224852 /nfs/dbraw/zinc/22/48/52/169224852.db2.gz RFPOIMUJGPWEHA-UHFFFAOYSA-N 0 3 141.145 0.990 50 0 in-vitro ACAAHN NCc1cccc(O)c1 153937 169224917 /nfs/dbraw/zinc/22/49/17/169224917.db2.gz JNZYADHPGVZMQK-UHFFFAOYSA-N 0 3 123.155 0.851 50 0 in-vitro ACAAHN NCc1cccc(N2CCC2=O)c1 170091175 169224938 /nfs/dbraw/zinc/22/49/38/169224938.db2.gz AAXLWSIVUGGLSQ-UHFFFAOYSA-N 0 3 176.219 0.882 50 0 ACAAHN NCc1ccccc1C(N)=O 19510693 169224983 /nfs/dbraw/zinc/22/49/83/169224983.db2.gz VZOQYVHEWHJIBG-UHFFFAOYSA-N 0 3 150.181 0.244 50 0 in-vitro ACAAHN NCc1cccc2c1NC(=O)CO2 82870264 169224994 /nfs/dbraw/zinc/22/49/94/169224994.db2.gz FRIQDVBTLDIJBA-UHFFFAOYSA-N 0 3 178.191 0.476 50 0 ACAAHN NCc1ccc[nH]c1=O 22016788 169225180 /nfs/dbraw/zinc/22/51/80/169225180.db2.gz QHRUXDXIVIYFJJ-UHFFFAOYSA-N 0 3 124.143 0.246 50 0 in-vitro ACAAHN NCc1cn2ccnc2cn1 91690708 169225197 /nfs/dbraw/zinc/22/51/97/169225197.db2.gz ZMAQDTCKEBKJBO-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 in-vitro ACAAHN NCc1ccnc(OCC2CC2)n1 98214049 169225290 /nfs/dbraw/zinc/22/52/90/169225290.db2.gz OOICFWJTWUCXQN-UHFFFAOYSA-N 0 3 179.223 0.724 50 0 ACAAHN NCc1cn(-c2ccccc2)nn1 12336348 169225355 /nfs/dbraw/zinc/22/53/55/169225355.db2.gz LHCAALSSPCHRFS-UHFFFAOYSA-N 0 3 174.207 0.726 50 0 in-vitro ACAAHN NCc1ccn(C(F)F)n1 72336347 169225378 /nfs/dbraw/zinc/22/53/78/169225378.db2.gz FCRKMDZQHMOEKA-UHFFFAOYSA-N 0 3 147.128 0.737 50 0 ACAAHN NCc1c[nH]nc1C(F)F 85654870 169225408 /nfs/dbraw/zinc/22/54/08/169225408.db2.gz VEUKOXXMVUGSCO-UHFFFAOYSA-N 0 3 147.128 0.806 50 0 ACAAHN NCc1cccnc1N1CC[C@H](O)C1 42783569 169225461 /nfs/dbraw/zinc/22/54/61/169225461.db2.gz FOUOXAPKPYQCSH-VIFPVBQESA-N 0 3 193.250 0.111 50 0 ACAAHN NCc1ccn(CCF)n1 95093821 169225519 /nfs/dbraw/zinc/22/55/19/169225519.db2.gz LXWCMWQCGYFKTQ-UHFFFAOYSA-N 0 3 143.165 0.311 50 0 ACAAHN NCc1ccn2nccc2c1 82839968 169225525 /nfs/dbraw/zinc/22/55/25/169225525.db2.gz VERDPKDNJSDFTB-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 ACAAHN NCc1ccsn1 71617378 169225527 /nfs/dbraw/zinc/22/55/27/169225527.db2.gz FJGCCKCEAWBXCV-UHFFFAOYSA-N 0 3 114.173 0.602 50 0 in-vitro ACAAHN NCc1cccnc1F 35570026 169225531 /nfs/dbraw/zinc/22/55/31/169225531.db2.gz ORBSSWJRHPFEBR-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN NCc1ccnc(-c2ccccn2)n1 54791093 169225540 /nfs/dbraw/zinc/22/55/40/169225540.db2.gz VRFMDYCJJVRPNS-UHFFFAOYSA-N 0 3 186.218 0.997 50 0 in-vitro ACAAHN NCc1cn2ccncc2n1 82840050 169225563 /nfs/dbraw/zinc/22/55/63/169225563.db2.gz AHZNAUDIACSCFO-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 ACAAHN NCc1ccoc1 2582857 169225604 /nfs/dbraw/zinc/22/56/04/169225604.db2.gz XNABHFLZYMCJHE-UHFFFAOYSA-N 0 3 97.117 0.738 50 0 in-vitro ACAAHN NCc1ccn2cnnc2c1 82840068 169225614 /nfs/dbraw/zinc/22/56/14/169225614.db2.gz RJOLOOGTOLNILX-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 ACAAHN NCc1ccncc1F 35569964 169225638 /nfs/dbraw/zinc/22/56/38/169225638.db2.gz YPJQSIDUEOBFTE-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN NCc1cccnc1N1CC[C@@H](O)C1 42783570 169225670 /nfs/dbraw/zinc/22/56/70/169225670.db2.gz FOUOXAPKPYQCSH-SECBINFHSA-N 0 3 193.250 0.111 50 0 ACAAHN NCc1ccnn1CCF 95098612 169225680 /nfs/dbraw/zinc/22/56/80/169225680.db2.gz RQHGYAPFNGCMNE-UHFFFAOYSA-N 0 3 143.165 0.311 50 0 ACAAHN NCc1ccn(CC(F)(F)F)n1 72209681 169225697 /nfs/dbraw/zinc/22/56/97/169225697.db2.gz QGONFWVVNFQGJT-UHFFFAOYSA-N 0 3 179.145 0.904 50 0 in-vitro ACAAHN NCc1cn(-c2ccc(F)cc2)nn1 50224113 169225753 /nfs/dbraw/zinc/22/57/53/169225753.db2.gz UCAULDHLEZUWEP-UHFFFAOYSA-N 0 3 192.197 0.865 50 0 ACAAHN NCc1cn(Cc2cccnc2)cn1 82530137 169225778 /nfs/dbraw/zinc/22/57/78/169225778.db2.gz UPCQBZHFBCDPJX-UHFFFAOYSA-N 0 3 188.234 0.785 50 0 ACAAHN NCc1cn2c(n1)CCCC2 49804558 169225809 /nfs/dbraw/zinc/22/58/09/169225809.db2.gz WUWAAVDRLMQLJM-UHFFFAOYSA-N 0 3 151.213 0.678 50 0 in-vitro ACAAHN NCc1cn2cccc(F)c2n1 82696286 169225814 /nfs/dbraw/zinc/22/58/14/169225814.db2.gz SCANSYXOOIQCBC-UHFFFAOYSA-N 0 3 165.171 0.932 50 0 ACAAHN NCc1ccnc(O[C@@H]2CCOC2)c1 82452619 169225829 /nfs/dbraw/zinc/22/58/29/169225829.db2.gz GVQQUBYWNCZJSW-SECBINFHSA-N 0 3 194.234 0.708 50 0 in-vitro ACAAHN NCc1cn2c(n1)SCC2 3883058 169225840 /nfs/dbraw/zinc/22/58/40/169225840.db2.gz LAZCCHCRSVJWPT-UHFFFAOYSA-N 0 3 155.226 0.448 50 0 in-vitro ACAAHN NCc1ccnc(OCCN2CC2)c1 20357687 169225884 /nfs/dbraw/zinc/22/58/84/169225884.db2.gz KTWBOYRYQNYQKS-UHFFFAOYSA-N 0 3 193.250 0.235 50 0 ACAAHN NCc1ccn(CC(F)F)n1 72209458 169225903 /nfs/dbraw/zinc/22/59/03/169225903.db2.gz YQFHBILBJMFIGM-UHFFFAOYSA-N 0 3 161.155 0.607 50 0 ACAAHN NCc1ccnc(Cl)n1 39052398 169225941 /nfs/dbraw/zinc/22/59/41/169225941.db2.gz YLWQRUVKEZYEED-UHFFFAOYSA-N 0 3 143.577 0.589 50 0 in-vitro ACAAHN NCc1cn(Cc2ccccn2)cn1 82530136 169225963 /nfs/dbraw/zinc/22/59/63/169225963.db2.gz WQOXPXMVGSCNIC-UHFFFAOYSA-N 0 3 188.234 0.785 50 0 ACAAHN NCc1ccnc(OC2CCC2)n1 98214034 169225969 /nfs/dbraw/zinc/22/59/69/169225969.db2.gz QSUHJJZBTPJHOG-UHFFFAOYSA-N 0 3 179.223 0.867 50 0 ACAAHN NCc1cn(CC(F)(F)F)cn1 98213897 169225980 /nfs/dbraw/zinc/22/59/80/169225980.db2.gz MACPTCKRJZREKB-UHFFFAOYSA-N 0 3 179.145 0.904 50 0 ACAAHN NCc1cccnc1N 35569715 169225997 /nfs/dbraw/zinc/22/59/97/169225997.db2.gz MSEQBCDSEVCGDC-UHFFFAOYSA-N 0 3 123.159 0.123 50 0 in-vitro ACAAHN NCc1cn(Cc2ccccc2)nn1 50224506 169225999 /nfs/dbraw/zinc/22/59/99/169225999.db2.gz GRERKWAIZGIGIM-UHFFFAOYSA-N 0 3 188.234 0.785 50 0 ACAAHN NCc1cn2ccccc2n1 2456080 169226004 /nfs/dbraw/zinc/22/60/04/169226004.db2.gz GBRIYMLJYQLICB-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 ACAAHN [NH3+]Cc1cn2cccc([O-])c2n1 36222613 169226053 /nfs/dbraw/zinc/22/60/53/169226053.db2.gz BLXYZRWRVMZKKB-UHFFFAOYSA-N 0 3 163.180 0.499 50 0 ACAAHN NCc1cn(CC2CC2)cn1 255189759 169226085 /nfs/dbraw/zinc/22/60/85/169226085.db2.gz RVZVVGISMMADSX-UHFFFAOYSA-N 0 3 151.213 0.752 50 0 ACAAHN NCc1cn2ccsc2n1 3885924 169226106 /nfs/dbraw/zinc/22/61/06/169226106.db2.gz DHSVDAKPQOFXKO-UHFFFAOYSA-N 0 3 153.210 0.855 50 0 in-vitro ACAAHN NCc1cn2ncsc2n1 34929206 169226135 /nfs/dbraw/zinc/22/61/35/169226135.db2.gz BZAIJKINYSPWLK-UHFFFAOYSA-N 0 3 154.198 0.250 50 0 ACAAHN NCc1ccncc1N 13608474 169226155 /nfs/dbraw/zinc/22/61/55/169226155.db2.gz FPKNYDPZJJXIMY-UHFFFAOYSA-N 0 3 123.159 0.123 50 0 ACAAHN NCc1cn2cccnc2n1 3887194 169226191 /nfs/dbraw/zinc/22/61/91/169226191.db2.gz PFJRNIUANBPJHS-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 in-vitro ACAAHN NCc1ccnc(F)c1 35569962 169226207 /nfs/dbraw/zinc/22/62/07/169226207.db2.gz LPEUVSAZSYDINS-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN NCc1cn(-c2cccc(F)c2)nn1 50224102 169226231 /nfs/dbraw/zinc/22/62/31/169226231.db2.gz LLVORQGLVZJFED-UHFFFAOYSA-N 0 3 192.197 0.865 50 0 ACAAHN NCc1ccn2ccnc2c1 36243342 169226235 /nfs/dbraw/zinc/22/62/35/169226235.db2.gz JOQDUOWWWPMEHJ-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 in-vitro ACAAHN NCc1cn(CCF)cn1 255188307 169226250 /nfs/dbraw/zinc/22/62/50/169226250.db2.gz JJBXEZDLTAJKSF-UHFFFAOYSA-N 0 3 143.165 0.311 50 0 ACAAHN NCc1cn2cc(F)ccc2n1 36243578 169226273 /nfs/dbraw/zinc/22/62/73/169226273.db2.gz HFPOJHNMBWPIPA-UHFFFAOYSA-N 0 3 165.171 0.932 50 0 in-vitro ACAAHN NCc1ccnn1CC(F)(F)F 72209663 169226298 /nfs/dbraw/zinc/22/62/98/169226298.db2.gz VQOOQQXZMXANBT-UHFFFAOYSA-N 0 3 179.145 0.904 50 0 ACAAHN NCc1ccnc2c1CC(=O)N2 89222175 169226341 /nfs/dbraw/zinc/22/63/41/169226341.db2.gz LOVWAAKQNLDFFZ-UHFFFAOYSA-N 0 3 163.180 0.035 50 0 ACAAHN NCc1cccnc1 1944 169226345 /nfs/dbraw/zinc/22/63/45/169226345.db2.gz HDOUGSFASVGDCS-UHFFFAOYSA-N 0 3 108.144 0.540 50 0 world ACAAHN NCc1ccnc(O[C@H]2CCOC2)c1 82452620 169226364 /nfs/dbraw/zinc/22/63/64/169226364.db2.gz GVQQUBYWNCZJSW-VIFPVBQESA-N 0 3 194.234 0.708 50 0 in-vitro ACAAHN NCc1cn(Cc2ccncc2)cn1 82530138 169226405 /nfs/dbraw/zinc/22/64/05/169226405.db2.gz QVZLZZWHXVSCBR-UHFFFAOYSA-N 0 3 188.234 0.785 50 0 ACAAHN NCc1cnc2n1CCC2 24397769 169226580 /nfs/dbraw/zinc/22/65/80/169226580.db2.gz BHHFKETYUKQRQB-UHFFFAOYSA-N 0 3 137.186 0.288 50 0 ACAAHN NCc1cnc(Cl)nc1 75629393 169226681 /nfs/dbraw/zinc/22/66/81/169226681.db2.gz MHCBYPRBJFPLPP-UHFFFAOYSA-N 0 3 143.577 0.589 50 0 in-vitro ACAAHN NCc1cnc(C(F)(F)F)nc1 35322952 169226692 /nfs/dbraw/zinc/22/66/92/169226692.db2.gz SQBUZKFCCIEMGY-UHFFFAOYSA-N 0 3 177.129 0.954 50 0 ACAAHN NCc1cnoc1 9355849 169226718 /nfs/dbraw/zinc/22/67/18/169226718.db2.gz XETGVWXXGWZBDG-UHFFFAOYSA-N 0 3 98.105 0.133 50 0 in-vitro ACAAHN NCc1cnc(Cl)cn1 44832007 169226720 /nfs/dbraw/zinc/22/67/20/169226720.db2.gz SYZWYECIPSWFJM-UHFFFAOYSA-N 0 3 143.577 0.589 50 0 ACAAHN NCc1cnc2n1CCCC2 24539373 169226723 /nfs/dbraw/zinc/22/67/23/169226723.db2.gz JEZRDACHQQVYIB-UHFFFAOYSA-N 0 3 151.213 0.678 50 0 in-vitro ACAAHN NCc1cnc(N)s1 41023139 169226742 /nfs/dbraw/zinc/22/67/42/169226742.db2.gz YVCRAVNZOVGDKJ-UHFFFAOYSA-N 0 3 129.188 0.184 50 0 ACAAHN NCc1cnc2nccn2c1 82840074 169226814 /nfs/dbraw/zinc/22/68/14/169226814.db2.gz FJMLTMZYDHFBEY-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 in-vitro ACAAHN NCc1cnn(CCF)c1 87777107 169226837 /nfs/dbraw/zinc/22/68/37/169226837.db2.gz WULTURUTIQJKKW-UHFFFAOYSA-N 0 3 143.165 0.311 50 0 ACAAHN NCc1cncn1CC(F)(F)F 76602986 169226908 /nfs/dbraw/zinc/22/69/08/169226908.db2.gz ALPJRXTXJMWWEV-UHFFFAOYSA-N 0 3 179.145 0.904 50 0 ACAAHN NCc1cnn2c1CCCC2 24565174 169226934 /nfs/dbraw/zinc/22/69/34/169226934.db2.gz QMKXECLUUWXCTE-UHFFFAOYSA-N 0 3 151.213 0.678 50 0 ACAAHN NCc1cnc2n[nH]cc2c1 82840027 169226956 /nfs/dbraw/zinc/22/69/56/169226956.db2.gz JAZARHNKVZGLBJ-UHFFFAOYSA-N 0 3 148.169 0.417 50 0 in-vitro ACAAHN NCc1cnc2c[nH]nc2c1 81991238 169226986 /nfs/dbraw/zinc/22/69/86/169226986.db2.gz FFNWVJROYNXXMZ-UHFFFAOYSA-N 0 3 148.169 0.417 50 0 ACAAHN NCc1cncn1Cc1ccccn1 76633061 169227036 /nfs/dbraw/zinc/22/70/36/169227036.db2.gz XVILCMVKXMHYRJ-UHFFFAOYSA-N 0 3 188.234 0.785 50 0 ACAAHN NCc1cnn(CC(F)F)c1 54716744 169227056 /nfs/dbraw/zinc/22/70/56/169227056.db2.gz IFJSFTLUBNRTRW-UHFFFAOYSA-N 0 3 161.155 0.607 50 0 ACAAHN NCc1cnn(CC(F)(F)F)c1 40544236 169227071 /nfs/dbraw/zinc/22/70/71/169227071.db2.gz UVALCAJYDHOUCE-UHFFFAOYSA-N 0 3 179.145 0.904 50 0 in-vitro ACAAHN NCc1cncc(Cl)n1 85224518 169227094 /nfs/dbraw/zinc/22/70/94/169227094.db2.gz ODFNSYFUAVUKRF-UHFFFAOYSA-N 0 3 143.577 0.589 50 0 ACAAHN NCc1cnc2ccccn12 19093493 169227102 /nfs/dbraw/zinc/22/71/02/169227102.db2.gz HMKNKWJIRCGBBP-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 in-vitro ACAAHN NCc1cnsc1 20441549 169227149 /nfs/dbraw/zinc/22/71/49/169227149.db2.gz KJVFHXCHZSQFKA-UHFFFAOYSA-N 0 3 114.173 0.602 50 0 ACAAHN NCc1cncn1C1CCOCC1 85197245 169227281 /nfs/dbraw/zinc/22/72/81/169227281.db2.gz NKAWMQKOITVMLC-UHFFFAOYSA-N 0 3 181.239 0.693 50 0 ACAAHN NCc1cncs1 4771123 169227335 /nfs/dbraw/zinc/22/73/35/169227335.db2.gz XDNQVUAKCAPBIG-UHFFFAOYSA-N 0 3 114.173 0.602 50 0 in-vitro ACAAHN NCc1cnccc1N 35570038 169227348 /nfs/dbraw/zinc/22/73/48/169227348.db2.gz XCQPJSGTODTGRN-UHFFFAOYSA-N 0 3 123.159 0.123 50 0 in-vitro ACAAHN NCc1cnc2cnccn12 24550529 169227359 /nfs/dbraw/zinc/22/73/59/169227359.db2.gz ZAFPQELLPHZQTB-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 ACAAHN NCc1cncn1C1CC1 49584949 169227454 /nfs/dbraw/zinc/22/74/54/169227454.db2.gz XKXFDQDBERIAIP-UHFFFAOYSA-N 0 3 137.186 0.677 50 0 ACAAHN [NH3+]Cc1cncc([O-])c1 83339432 169227487 /nfs/dbraw/zinc/22/74/87/169227487.db2.gz LXMHSJKKDQCDKN-UHFFFAOYSA-N 0 3 124.143 0.246 50 0 ACAAHN NCc1cnc(N2CCOCC2)s1 11760629 169227537 /nfs/dbraw/zinc/22/75/37/169227537.db2.gz NMHAVROYYDYQHN-UHFFFAOYSA-N 0 3 199.279 0.438 50 0 in-vitro ACAAHN NCc1cncn1CC1CC1 85196018 169227679 /nfs/dbraw/zinc/22/76/79/169227679.db2.gz CQRSIPIGAWWTCG-UHFFFAOYSA-N 0 3 151.213 0.752 50 0 ACAAHN NCc1cnc(C(F)(F)F)nc1N 91696091 169227769 /nfs/dbraw/zinc/22/77/69/169227769.db2.gz FVOPNTGTHPIXDT-UHFFFAOYSA-N 0 3 192.144 0.536 50 0 ACAAHN NCc1cnn2cccnc12 24728264 169227775 /nfs/dbraw/zinc/22/77/75/169227775.db2.gz FGRZCMUHPMQSAX-UHFFFAOYSA-N 0 3 148.169 0.188 50 0 in-vitro ACAAHN NCc1cnc2c(c1)OCO2 84309176 169227791 /nfs/dbraw/zinc/22/77/91/169227791.db2.gz VDPUFFKFBGURPO-UHFFFAOYSA-N 0 3 152.153 0.269 50 0 ACAAHN NCc1cnn2c1OCCC2 24565316 169227806 /nfs/dbraw/zinc/22/78/06/169227806.db2.gz ZPWOBDAEJKPHQY-UHFFFAOYSA-N 0 3 153.185 0.124 50 0 ACAAHN NCc1cncc(F)c1 35570028 169227845 /nfs/dbraw/zinc/22/78/45/169227845.db2.gz RYICOVXDBBDCNT-UHFFFAOYSA-N 0 3 126.134 0.679 50 0 in-vitro ACAAHN NCc1cnc(Br)cn1 82391525 169227922 /nfs/dbraw/zinc/22/79/22/169227922.db2.gz FLJGCAZQPNJGEY-UHFFFAOYSA-N 0 3 188.028 0.698 50 0 in-vitro ACAAHN NCc1[nH]nc2ncccc12 24553257 169228163 /nfs/dbraw/zinc/22/81/63/169228163.db2.gz RPCRJEFBBHEMAP-UHFFFAOYSA-N 0 3 148.169 0.417 50 0 ACAAHN NCc1csc(N2CCOCC2)n1 20439882 169228347 /nfs/dbraw/zinc/22/83/47/169228347.db2.gz URQKRXGKCDVSGR-UHFFFAOYSA-N 0 3 199.279 0.438 50 0 in-vitro ACAAHN NCc1csc2ncnn12 42379509 169228574 /nfs/dbraw/zinc/22/85/74/169228574.db2.gz XPWSONRJGGBKMM-UHFFFAOYSA-N 0 3 154.198 0.250 50 0 ACAAHN [NH3+]Cc1nnc(C2CC2)[n-]1 41058765 169228610 /nfs/dbraw/zinc/22/86/10/169228610.db2.gz SUHPMNZLJYYRLU-UHFFFAOYSA-N 0 3 138.174 0.141 50 0 ACAAHN NCc1[nH]nnc1C1CC1 76573692 169228722 /nfs/dbraw/zinc/22/87/22/169228722.db2.gz CRCHNOTUJRNSPU-UHFFFAOYSA-N 0 3 138.174 0.141 50 0 ACAAHN NCc1n[nH]nc1C1CC1 76573692 169228724 /nfs/dbraw/zinc/22/87/24/169228724.db2.gz CRCHNOTUJRNSPU-UHFFFAOYSA-N 0 3 138.174 0.141 50 0 ACAAHN NCc1cscn1 19737028 169228768 /nfs/dbraw/zinc/22/87/68/169228768.db2.gz YFEQTUUFQKDATK-UHFFFAOYSA-N 0 3 114.173 0.602 50 0 in-vitro ACAAHN NCc1n[nH]c(=O)c2ccccc12 329849 169228877 /nfs/dbraw/zinc/22/88/77/169228877.db2.gz BCORFYODLSYUNB-UHFFFAOYSA-N 0 3 175.191 0.382 50 0 in-vitro ACAAHN NCc1[nH]nc2c1CCCC2 4386572 169228940 /nfs/dbraw/zinc/22/89/40/169228940.db2.gz UNDOPZXTORKIIL-UHFFFAOYSA-N 0 3 151.213 0.747 50 0 in-vitro ACAAHN NCc1nnc(-c2ccncc2)[nH]1 19089116 169229178 /nfs/dbraw/zinc/22/91/78/169229178.db2.gz BIZJPAORZHDEEL-UHFFFAOYSA-N 0 3 175.195 0.325 50 0 in-vitro ACAAHN NCc1[nH]nc2c1CCC2 19088449 169229273 /nfs/dbraw/zinc/22/92/73/169229273.db2.gz JHFGJFWHCHWKFW-UHFFFAOYSA-N 0 3 137.186 0.357 50 0 in-vitro ACAAHN NCc1csc(N)n1 19089080 169229502 /nfs/dbraw/zinc/22/95/02/169229502.db2.gz AXYHVVSEWSUNAI-UHFFFAOYSA-N 0 3 129.188 0.184 50 0 in-vitro ACAAHN NCc1nnc(-c2ccccc2)[nH]1 14808439 169229643 /nfs/dbraw/zinc/22/96/43/169229643.db2.gz MMMFKWILXVDBHJ-UHFFFAOYSA-N 0 3 174.207 0.930 50 0 in-vitro ACAAHN NCc1ncc(C(F)(F)F)[nH]1 36870894 169230015 /nfs/dbraw/zinc/23/00/15/169230015.db2.gz KWQCRYJWRRUUOC-UHFFFAOYSA-N 0 3 165.118 0.887 50 0 ACAAHN NCc1n[nH]c(C2CCOCC2)n1 77269745 169230047 /nfs/dbraw/zinc/23/00/47/169230047.db2.gz VQXSKHZPJBCSIZ-UHFFFAOYSA-N 0 3 182.227 0.157 50 0 in-vitro ACAAHN [NH3+]Cc1nnc(C2CCOCC2)[n-]1 77269745 169230048 /nfs/dbraw/zinc/23/00/48/169230048.db2.gz VQXSKHZPJBCSIZ-UHFFFAOYSA-N 0 3 182.227 0.157 50 0 in-vitro ACAAHN NCc1ncc2ccccn12 20236841 169230953 /nfs/dbraw/zinc/23/09/53/169230953.db2.gz BFUUNGROTVEDIJ-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 ACAAHN NCc1ncn2c1CCCC2 24564967 169231566 /nfs/dbraw/zinc/23/15/66/169231566.db2.gz SYAWXJIVHIYBIC-UHFFFAOYSA-N 0 3 151.213 0.678 50 0 ACAAHN NCc1ncnc2[nH]ccc12 89223820 169231703 /nfs/dbraw/zinc/23/17/03/169231703.db2.gz GENSGNBACOVJPX-UHFFFAOYSA-N 0 3 148.169 0.417 50 0 in-vitro ACAAHN NCc1ncn2ccccc12 24727798 169231848 /nfs/dbraw/zinc/23/18/48/169231848.db2.gz KCMKFQNEDVUKSN-UHFFFAOYSA-N 0 3 147.181 0.793 50 0 in-vitro ACAAHN NCc1n[nH]c(Cc2ccccc2)n1 61843811 169233083 /nfs/dbraw/zinc/23/30/83/169233083.db2.gz DUVFXGFUKBGGRF-UHFFFAOYSA-N 0 3 188.234 0.854 50 0 ACAAHN [NH3+]Cc1nnc(Cc2ccccc2)[n-]1 61843811 169233084 /nfs/dbraw/zinc/23/30/84/169233084.db2.gz DUVFXGFUKBGGRF-UHFFFAOYSA-N 0 3 188.234 0.854 50 0 ACAAHN NN1CCN(C2CCCC2)CC1 19169040 169233884 /nfs/dbraw/zinc/23/38/84/169233884.db2.gz QYHRIASMJNLWHJ-UHFFFAOYSA-N 0 3 169.272 0.420 50 0 in-vitro ACAAHN NNc1ccc(C2CC2)nn1 54931308 169237390 /nfs/dbraw/zinc/23/73/90/169237390.db2.gz ZAYUKNGGBCPGAI-UHFFFAOYSA-N 0 3 150.185 0.640 50 0 in-vitro ACAAHN NNc1ccc(F)cn1 36226165 169237940 /nfs/dbraw/zinc/23/79/40/169237940.db2.gz XGEZFYOWXLYYNM-UHFFFAOYSA-N 0 3 127.122 0.506 50 0 in-vitro ACAAHN NNc1ncnc2ccccc12 1849184 169240001 /nfs/dbraw/zinc/24/00/01/169240001.db2.gz QVKNQXCOGYNFPC-UHFFFAOYSA-N 0 3 160.180 0.915 50 0 in-vitro ACAAHN NN=c1[nH]ncc2ccccc12 12360535 169240088 /nfs/dbraw/zinc/24/00/88/169240088.db2.gz RPTUSVTUFVMDQK-UHFFFAOYSA-N 0 3 160.180 0.915 50 0 fda ACAAHN NNc1nncc2ccccc12 12360535 169240089 /nfs/dbraw/zinc/24/00/89/169240089.db2.gz RPTUSVTUFVMDQK-UHFFFAOYSA-N 0 3 160.180 0.915 50 0 fda ACAAHN N[C@@H](CO)[C@@H](O)c1ccccc1 394590 169244552 /nfs/dbraw/zinc/24/45/52/169244552.db2.gz JUCGVCVPNPBJIG-IUCAKERBSA-N 0 3 167.208 0.040 50 0 in-vitro ACAAHN N[C@@H](CCO)c1ccncc1 8701054 169244843 /nfs/dbraw/zinc/24/48/43/169244843.db2.gz OPSDHGDMFGAHPA-QMMMGPOBSA-N 0 3 152.197 0.464 50 0 ACAAHN N[C@@H](CCO)c1cncs1 44235481 169244861 /nfs/dbraw/zinc/24/48/61/169244861.db2.gz CAYOANSEYRZPBB-YFKPBYRVSA-N 0 3 158.226 0.525 50 0 ACAAHN N[C@@H](CCO)c1cccc(O)c1 12649989 169244943 /nfs/dbraw/zinc/24/49/43/169244943.db2.gz YWBVXJDWRKZBLW-VIFPVBQESA-N 0 3 167.208 0.774 50 0 in-vitro ACAAHN N[C@@H](CO)c1cccc(O)c1 38124678 169245270 /nfs/dbraw/zinc/24/52/70/169245270.db2.gz CMKYFDIMOOWZGH-QMMMGPOBSA-N 0 3 153.181 0.384 50 0 ACAAHN N[C@@H](CO)c1ccc(F)cc1 34384614 169245467 /nfs/dbraw/zinc/24/54/67/169245467.db2.gz SRQPEYLZIUEVIA-QMMMGPOBSA-N 0 3 155.172 0.818 50 0 in-vitro ACAAHN N[C@@H](CO)c1ccccc1 6731691 169245502 /nfs/dbraw/zinc/24/55/02/169245502.db2.gz IJXJGQCXFSSHNL-QMMMGPOBSA-N 0 3 137.182 0.679 50 0 in-vitro ACAAHN N[C@@H](CO)c1ccncc1 39050024 169245528 /nfs/dbraw/zinc/24/55/28/169245528.db2.gz UJQNMMGJHWLZID-ZETCQYMHSA-N 0 3 138.170 0.074 50 0 ACAAHN N[C@@H](CO)c1ccc(F)cc1F 36949542 169245530 /nfs/dbraw/zinc/24/55/30/169245530.db2.gz QILCOZXXFOLWRN-QMMMGPOBSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@@H](CO)c1ccc(F)c(F)c1 36949544 169245557 /nfs/dbraw/zinc/24/55/57/169245557.db2.gz ONJNHFPGJRBNQM-QMMMGPOBSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@@H](CO)c1ccc(O)cc1 38124680 169245559 /nfs/dbraw/zinc/24/55/59/169245559.db2.gz WKMNUYYJVXICFJ-QMMMGPOBSA-N 0 3 153.181 0.384 50 0 ACAAHN N[C@@H](CO)[C@H](O)c1ccccc1 394591 169245613 /nfs/dbraw/zinc/24/56/13/169245613.db2.gz JUCGVCVPNPBJIG-DTWKUNHWSA-N 0 3 167.208 0.040 50 0 ACAAHN N[C@@H](CO)c1cc(F)ccc1F 36379847 169245759 /nfs/dbraw/zinc/24/57/59/169245759.db2.gz MEFNBXBWLCZHCA-QMMMGPOBSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@@H](CO)c1ccccn1 39050028 169245937 /nfs/dbraw/zinc/24/59/37/169245937.db2.gz QHWDUHWJQCQQSH-LURJTMIESA-N 0 3 138.170 0.074 50 0 in-vitro ACAAHN N[C@@H](CO)c1cccc(F)c1F 72197363 169245960 /nfs/dbraw/zinc/24/59/60/169245960.db2.gz QVPLGRFDOCDVNE-ZETCQYMHSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@@H](CO)c1cccs1 41167002 169246072 /nfs/dbraw/zinc/24/60/72/169246072.db2.gz KLKQAOHZFHBEIQ-YFKPBYRVSA-N 0 3 143.211 0.740 50 0 ACAAHN N[C@@H](CO)c1c(F)cccc1F 36949513 169246314 /nfs/dbraw/zinc/24/63/14/169246314.db2.gz FWVIIGPYZSXQGV-ZETCQYMHSA-N 0 3 173.162 0.957 50 0 in-vitro ACAAHN N[C@@H](CO)c1ccc2c(c1)OCO2 12404657 169246367 /nfs/dbraw/zinc/24/63/67/169246367.db2.gz QAHLXPAHEYIQMN-ZETCQYMHSA-N 0 3 181.191 0.407 50 0 in-vitro ACAAHN N[C@@H](CO)c1cccc(F)c1 36949506 169246565 /nfs/dbraw/zinc/24/65/65/169246565.db2.gz ZPXAEESIPIUPTJ-QMMMGPOBSA-N 0 3 155.172 0.818 50 0 in-vitro ACAAHN N[C@@H](CO)c1ccccc1F 12404643 169246576 /nfs/dbraw/zinc/24/65/76/169246576.db2.gz SZOFSDXTFGOZLA-QMMMGPOBSA-N 0 3 155.172 0.818 50 0 in-vitro ACAAHN N[C@@H](CO)c1cc(F)cc(F)c1 72197365 169246702 /nfs/dbraw/zinc/24/67/02/169246702.db2.gz ROJBFFNJZLJBJI-QMMMGPOBSA-N 0 3 173.162 0.957 50 0 in-vitro ACAAHN N[C@@H](CO)c1cccnc1 6662164 169246714 /nfs/dbraw/zinc/24/67/14/169246714.db2.gz RTBSTLCUXKGLPI-ZETCQYMHSA-N 0 3 138.170 0.074 50 0 in-vitro ACAAHN N[C@@H](Cn1cncn1)c1ccccc1 23069075 169247015 /nfs/dbraw/zinc/24/70/15/169247015.db2.gz FYJDNCPFUPXEJK-JTQLQIEISA-N 0 3 188.234 0.978 50 0 in-vitro ACAAHN N[C@@H](c1ccccc1)c1nnc[nH]1 42040958 169249317 /nfs/dbraw/zinc/24/93/17/169249317.db2.gz JZYNFNZPGIODPL-QMMMGPOBSA-N 0 3 174.207 0.853 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(CC(F)(F)F)C1 35679811 169250185 /nfs/dbraw/zinc/25/01/85/169250185.db2.gz KNHGCHDBFYADSW-SCSAIBSYSA-N 0 3 182.145 0.108 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(c2ccccc2F)C1 13483644 169250449 /nfs/dbraw/zinc/25/04/49/169250449.db2.gz GDCLPWAQRWKWQG-SSDOTTSWSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@@H]1CCCCC1=O 5839970 169250570 /nfs/dbraw/zinc/25/05/70/169250570.db2.gz KMLPEYHLAKSCGX-RXMQYKEDSA-N 0 3 113.160 0.457 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N2CCCC[C@@H]12 82406995 169250640 /nfs/dbraw/zinc/25/06/40/169250640.db2.gz VUBAJLGVZNDMGM-RQJHMYQMSA-N 0 3 154.213 0.099 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(c2ccccc2)C1 6096779 169250718 /nfs/dbraw/zinc/25/07/18/169250718.db2.gz UDKJUMSGHZGQEH-MRVPVSSYSA-N 0 3 176.219 0.751 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 11920014 169250729 /nfs/dbraw/zinc/25/07/29/169250729.db2.gz PFQYVGPBEIRKTM-MRVPVSSYSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@@H]1CCC(=O)N[C@H]1c1ccccc1 1767137 169250782 /nfs/dbraw/zinc/25/07/82/169250782.db2.gz BKFJIBKJLGSOGY-KOLCDFICSA-N 0 3 190.246 0.965 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 15014811 169250942 /nfs/dbraw/zinc/25/09/42/169250942.db2.gz HOTFMDGTMULAGL-MRVPVSSYSA-N 0 3 194.209 0.890 50 0 ACAAHN N[C@@H]1CC(=O)N2CCCC[C@H]12 82406996 169251033 /nfs/dbraw/zinc/25/10/33/169251033.db2.gz VUBAJLGVZNDMGM-RNFRBKRXSA-N 0 3 154.213 0.099 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(Cc2ccccc2)C1 11920012 169251138 /nfs/dbraw/zinc/25/11/38/169251138.db2.gz ZBULGGJXBMLOKD-SNVBAGLBSA-N 0 3 190.246 0.746 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(Cc2cccs2)C1 26422694 169251144 /nfs/dbraw/zinc/25/11/44/169251144.db2.gz JMIWBNCKYHZWSA-SSDOTTSWSA-N 0 3 196.275 0.808 50 0 ACAAHN N[C@@H]1CCCCCC1=O 39427093 169251168 /nfs/dbraw/zinc/25/11/68/169251168.db2.gz AGGSGTDKCCRCNB-ZCFIWIBFSA-N 0 3 127.187 0.847 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(C2CCCCC2)C1 20275017 169251215 /nfs/dbraw/zinc/25/12/15/169251215.db2.gz KBEMXFCEFKMIBX-MRVPVSSYSA-N 0 3 182.267 0.879 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)Nc2ccccc2C1 21984906 169251239 /nfs/dbraw/zinc/25/12/39/169251239.db2.gz SLOYJNVWCPTJLN-QMMMGPOBSA-N 0 3 176.219 0.899 50 0 ACAAHN N[C@@H]1CCCC1=O 1634144 169251277 /nfs/dbraw/zinc/25/12/77/169251277.db2.gz XBPWUNNYJOLFGX-SCSAIBSYSA-N 0 3 99.133 0.067 50 0 in-vitro ACAAHN N[C@@H]1CC(=O)N(C2CCCC2)C1 20274990 169251354 /nfs/dbraw/zinc/25/13/54/169251354.db2.gz NAXXXUBOAYFUGT-SSDOTTSWSA-N 0 3 168.240 0.489 50 0 ACAAHN N[C@@H]1CCCN(CC(F)(F)F)C1=O 70062169 169252503 /nfs/dbraw/zinc/25/25/03/169252503.db2.gz OVZICQHZJDXMHT-RXMQYKEDSA-N 0 3 196.172 0.498 50 0 ACAAHN N[C@@H]1CCCc2nccnc21 20973716 169252723 /nfs/dbraw/zinc/25/27/23/169252723.db2.gz ABSBOMCIPXOKJL-ZCFIWIBFSA-N 0 3 149.197 0.813 50 0 ACAAHN N[C@@H]1CCCc2c[nH]nc21 78206505 169252937 /nfs/dbraw/zinc/25/29/37/169252937.db2.gz WOALOICTMCSWHN-ZCFIWIBFSA-N 0 3 137.186 0.746 50 0 in-vitro ACAAHN N[C@@H]1CCCc2ncncc21 20972226 169253395 /nfs/dbraw/zinc/25/33/95/169253395.db2.gz OLEKZIFNAAPGCI-SSDOTTSWSA-N 0 3 149.197 0.813 50 0 ACAAHN N[C@@H]1CCN(c2ccccc2F)C1=O 49647674 169254196 /nfs/dbraw/zinc/25/41/96/169254196.db2.gz REJOBELTJRWSNH-MRVPVSSYSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@@H]1CCCn2ncnc21 34451073 169254222 /nfs/dbraw/zinc/25/42/22/169254222.db2.gz NWSSXLAQFDGEDT-RXMQYKEDSA-N 0 3 138.174 0.072 50 0 in-vitro ACAAHN N[C@@H]1CCCn2ccnc21 72206522 169254727 /nfs/dbraw/zinc/25/47/27/169254727.db2.gz NOMQPDVXZMLJID-ZCFIWIBFSA-N 0 3 137.186 0.677 50 0 ACAAHN N[C@@H]1CCN(C2CCC2)C1=O 52210825 169254772 /nfs/dbraw/zinc/25/47/72/169254772.db2.gz NFXVNCVSBQVVEC-SSDOTTSWSA-N 0 3 154.213 0.099 50 0 ACAAHN N[C@@H]1CCN(C2CCCCC2)C1=O 49647782 169254869 /nfs/dbraw/zinc/25/48/69/169254869.db2.gz WNTMZKQPIVYBPZ-SECBINFHSA-N 0 3 182.267 0.879 50 0 ACAAHN N[C@@H]1CCN(c2ccccc2)C1=O 33852461 169254959 /nfs/dbraw/zinc/25/49/59/169254959.db2.gz CLKQZOVQZNETMH-SECBINFHSA-N 0 3 176.219 0.751 50 0 in-vitro ACAAHN N[C@@H]1CCN(c2ccc(F)cc2)C1=O 6093020 169254991 /nfs/dbraw/zinc/25/49/91/169254991.db2.gz LSAHUFPNCNCJLX-SECBINFHSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@@H]1CCN(Cc2ccccc2)C1=O 38284276 169255096 /nfs/dbraw/zinc/25/50/96/169255096.db2.gz PYQJCASYSZKDLN-SNVBAGLBSA-N 0 3 190.246 0.746 50 0 in-vitro ACAAHN N[C@@H]1CCN(CC(F)(F)F)C1=O 49647579 169255122 /nfs/dbraw/zinc/25/51/22/169255122.db2.gz TWVHINYORFLENM-SCSAIBSYSA-N 0 3 182.145 0.108 50 0 in-vitro ACAAHN N[C@@H]1CC[C@@H](C(F)(F)F)NC1=O 32628953 169255187 /nfs/dbraw/zinc/25/51/87/169255187.db2.gz VJRHPNDTTZGATG-DMTCNVIQSA-N 0 3 182.145 0.155 50 0 ACAAHN N[C@@H]1CCOc2cccnc21 20974560 169255600 /nfs/dbraw/zinc/25/56/00/169255600.db2.gz WBEVIMZYSNHMAN-ZCFIWIBFSA-N 0 3 150.181 0.864 50 0 in-vitro ACAAHN N[C@@H]1CCS(=O)(=O)c2ccccc21 54967520 169255931 /nfs/dbraw/zinc/25/59/31/169255931.db2.gz AGQPICIMOSZNKU-MRVPVSSYSA-N 0 3 197.259 0.864 50 0 ACAAHN N[C@@H]1CC[C@H](C(F)(F)F)NC1=O 32628956 169256173 /nfs/dbraw/zinc/25/61/73/169256173.db2.gz VJRHPNDTTZGATG-QWWZWVQMSA-N 0 3 182.145 0.155 50 0 ACAAHN N[C@@H]1CCn2ccnc21 39073678 169256339 /nfs/dbraw/zinc/25/63/39/169256339.db2.gz RNQMYFYTUSXCRX-RXMQYKEDSA-N 0 3 123.159 0.287 50 0 in-vitro ACAAHN N[C@@H]1CCn2cncc21 39073663 169256434 /nfs/dbraw/zinc/25/64/34/169256434.db2.gz XABPGCSJFAIKRZ-RXMQYKEDSA-N 0 3 123.159 0.287 50 0 ACAAHN N[C@@H]1COc2ncccc21 25922365 169256474 /nfs/dbraw/zinc/25/64/74/169256474.db2.gz FVFOKJAXSFMXAT-ZCFIWIBFSA-N 0 3 136.154 0.474 50 0 in-vitro ACAAHN N[C@@H]1CCc2sccc2NC1=O 95347992 169256519 /nfs/dbraw/zinc/25/65/19/169256519.db2.gz WXHZHKVGSYYDGJ-RXMQYKEDSA-N 0 3 182.248 0.960 50 0 in-vitro ACAAHN N[C@@H]1CCc2ccccc2NC1=O 4202642 169256640 /nfs/dbraw/zinc/25/66/40/169256640.db2.gz AUAKXRGQXZRTQC-MRVPVSSYSA-N 0 3 176.219 0.899 50 0 in-vitro ACAAHN N[C@@H]1CNCc2ccccc21 20971893 169256732 /nfs/dbraw/zinc/25/67/32/169256732.db2.gz NMDRYJXTOWQUBS-SECBINFHSA-N 0 3 148.209 0.790 50 0 ACAAHN N[C@@H]1COC[C@H]1OCc1ccccc1 252532922 169257474 /nfs/dbraw/zinc/25/74/74/169257474.db2.gz FLOAQOCISFKVAN-GHMZBOCLSA-N 0 3 193.246 0.929 50 0 ACAAHN N[C@@H]1COc2ccccc2[C@@H]1O 3608785 169257747 /nfs/dbraw/zinc/25/77/47/169257747.db2.gz HCUMBNVFLOJFSA-APPZFPTMSA-N 0 3 165.192 0.440 50 0 in-vitro ACAAHN N[C@@H]1COc2ccccc2[C@H]1O 3608788 169257789 /nfs/dbraw/zinc/25/77/89/169257789.db2.gz HCUMBNVFLOJFSA-VXNVDRBHSA-N 0 3 165.192 0.440 50 0 in-vitro ACAAHN N[C@@H]1C[C@@H]1F 19616015 169258422 /nfs/dbraw/zinc/25/84/22/169258422.db2.gz TUKJTSUSKQOYCD-STHAYSLISA-N 0 3 75.086 0.056 50 0 in-vitro ACAAHN N[C@@H]1C[C@H]1F 19616157 169259914 /nfs/dbraw/zinc/25/99/14/169259914.db2.gz TUKJTSUSKQOYCD-PWNYCUMCSA-N 0 3 75.086 0.056 50 0 ACAAHN N[C@@H]1c2ccccc2C[C@H]1O 154812 169260564 /nfs/dbraw/zinc/26/05/64/169260564.db2.gz LOPKSXMQWBYUOI-RKDXNWHRSA-N 0 3 149.193 0.603 50 0 in-vitro ACAAHN N[C@@H]1c2ccccc2CC[C@H]1O 6535955 169260977 /nfs/dbraw/zinc/26/09/77/169260977.db2.gz NBUGQUVHXNWCTQ-NXEZZACHSA-N 0 3 163.220 0.994 50 0 in-vitro ACAAHN N[C@@H]1c2ccccc2CC[C@@H]1O 4100547 169261250 /nfs/dbraw/zinc/26/12/50/169261250.db2.gz NBUGQUVHXNWCTQ-VHSXEESVSA-N 0 3 163.220 0.994 50 0 in-vitro ACAAHN N[C@@H]1c2ccccc2C[C@@H]1O 154815 169261329 /nfs/dbraw/zinc/26/13/29/169261329.db2.gz LOPKSXMQWBYUOI-DTWKUNHWSA-N 0 3 149.193 0.603 50 0 in-vitro ACAAHN N[C@@]1(C(F)(F)F)CN2CCC1CC2 82670939 169262200 /nfs/dbraw/zinc/26/22/00/169262200.db2.gz ITMFNIVBGBVCAR-ZETCQYMHSA-N 0 3 194.200 0.972 50 0 ACAAHN N[C@@]1(CO)CCOc2ccccc21 38124421 169262955 /nfs/dbraw/zinc/26/29/55/169262955.db2.gz ZOIFHRNZUASICF-SNVBAGLBSA-N 0 3 179.219 0.615 50 0 in-vitro ACAAHN N[C@H](CCO)c1cncs1 44235477 169264873 /nfs/dbraw/zinc/26/48/73/169264873.db2.gz CAYOANSEYRZPBB-RXMQYKEDSA-N 0 3 158.226 0.525 50 0 ACAAHN N[C@H](CCO)c1cccc(O)c1 2530250 169265383 /nfs/dbraw/zinc/26/53/83/169265383.db2.gz YWBVXJDWRKZBLW-SECBINFHSA-N 0 3 167.208 0.774 50 0 in-vitro ACAAHN N[C@H](CCO)c1ccncc1 8701053 169265587 /nfs/dbraw/zinc/26/55/87/169265587.db2.gz OPSDHGDMFGAHPA-MRVPVSSYSA-N 0 3 152.197 0.464 50 0 ACAAHN N[C@H](CO)c1ccc2c(c1)OCO2 12404658 169266120 /nfs/dbraw/zinc/26/61/20/169266120.db2.gz QAHLXPAHEYIQMN-SSDOTTSWSA-N 0 3 181.191 0.407 50 0 in-vitro ACAAHN N[C@H](CO)c1cc(F)cc(F)c1 72197364 169266209 /nfs/dbraw/zinc/26/62/09/169266209.db2.gz ROJBFFNJZLJBJI-MRVPVSSYSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@H](CO)c1ccc(F)cc1 34384613 169266254 /nfs/dbraw/zinc/26/62/54/169266254.db2.gz SRQPEYLZIUEVIA-MRVPVSSYSA-N 0 3 155.172 0.818 50 0 in-vitro ACAAHN N[C@H](CO)c1cccc(F)c1 36949505 169266325 /nfs/dbraw/zinc/26/63/25/169266325.db2.gz ZPXAEESIPIUPTJ-MRVPVSSYSA-N 0 3 155.172 0.818 50 0 in-vitro ACAAHN N[C@H](CO)c1ccc(F)cc1F 36949541 169266372 /nfs/dbraw/zinc/26/63/72/169266372.db2.gz QILCOZXXFOLWRN-MRVPVSSYSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@H](CO)c1ccc(F)c(F)c1 36949543 169266444 /nfs/dbraw/zinc/26/64/44/169266444.db2.gz ONJNHFPGJRBNQM-MRVPVSSYSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@H](CO)c1ccc(O)cc1 38124679 169266521 /nfs/dbraw/zinc/26/65/21/169266521.db2.gz WKMNUYYJVXICFJ-MRVPVSSYSA-N 0 3 153.181 0.384 50 0 ACAAHN N[C@H](CO)c1cc(F)ccc1F 36379846 169266789 /nfs/dbraw/zinc/26/67/89/169266789.db2.gz MEFNBXBWLCZHCA-MRVPVSSYSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@H](CO)c1cccc(F)c1F 72197362 169266831 /nfs/dbraw/zinc/26/68/31/169266831.db2.gz QVPLGRFDOCDVNE-SSDOTTSWSA-N 0 3 173.162 0.957 50 0 ACAAHN N[C@H](CO)[C@H](O)c1ccccc1 394589 169266839 /nfs/dbraw/zinc/26/68/39/169266839.db2.gz JUCGVCVPNPBJIG-RKDXNWHRSA-N 0 3 167.208 0.040 50 0 in-vitro ACAAHN N[C@H](CO)c1cccc(O)c1 38124677 169266969 /nfs/dbraw/zinc/26/69/69/169266969.db2.gz CMKYFDIMOOWZGH-MRVPVSSYSA-N 0 3 153.181 0.384 50 0 ACAAHN N[C@H](CO)c1c(F)cccc1F 36949512 169267014 /nfs/dbraw/zinc/26/70/14/169267014.db2.gz FWVIIGPYZSXQGV-SSDOTTSWSA-N 0 3 173.162 0.957 50 0 in-vitro ACAAHN N[C@H](CO)c1ccccn1 39050026 169267034 /nfs/dbraw/zinc/26/70/34/169267034.db2.gz QHWDUHWJQCQQSH-ZCFIWIBFSA-N 0 3 138.170 0.074 50 0 in-vitro ACAAHN N[C@H](CO)c1ccncc1 39050022 169267072 /nfs/dbraw/zinc/26/70/72/169267072.db2.gz UJQNMMGJHWLZID-SSDOTTSWSA-N 0 3 138.170 0.074 50 0 ACAAHN N[C@H](CO)c1cccnc1 6662162 169267107 /nfs/dbraw/zinc/26/71/07/169267107.db2.gz RTBSTLCUXKGLPI-SSDOTTSWSA-N 0 3 138.170 0.074 50 0 in-vitro ACAAHN N[C@H](CO)[C@@H](O)c1ccccc1 394588 169267150 /nfs/dbraw/zinc/26/71/50/169267150.db2.gz JUCGVCVPNPBJIG-BDAKNGLRSA-N 0 3 167.208 0.040 50 0 in-vitro ACAAHN N[C@H](CO)c1cccs1 41167000 169267281 /nfs/dbraw/zinc/26/72/81/169267281.db2.gz KLKQAOHZFHBEIQ-RXMQYKEDSA-N 0 3 143.211 0.740 50 0 ACAAHN N[C@H](CO)c1ccccc1F 12404644 169267407 /nfs/dbraw/zinc/26/74/07/169267407.db2.gz SZOFSDXTFGOZLA-MRVPVSSYSA-N 0 3 155.172 0.818 50 0 in-vitro ACAAHN N[C@H](CO)c1ccccc1 6116207 169267444 /nfs/dbraw/zinc/26/74/44/169267444.db2.gz IJXJGQCXFSSHNL-MRVPVSSYSA-N 0 3 137.182 0.679 50 0 in-vitro ACAAHN N[C@H](c1ccccc1)c1nnc[nH]1 42040961 169269810 /nfs/dbraw/zinc/26/98/10/169269810.db2.gz JZYNFNZPGIODPL-MRVPVSSYSA-N 0 3 174.207 0.853 50 0 in-vitro ACAAHN N[C@H](Cn1cncn1)c1ccccc1 23069077 169269859 /nfs/dbraw/zinc/26/98/59/169269859.db2.gz FYJDNCPFUPXEJK-SNVBAGLBSA-N 0 3 188.234 0.978 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N2CCCC[C@H]12 82406998 169270636 /nfs/dbraw/zinc/27/06/36/169270636.db2.gz VUBAJLGVZNDMGM-NKWVEPMBSA-N 0 3 154.213 0.099 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N(C2CCCC2)C1 20274988 169270697 /nfs/dbraw/zinc/27/06/97/169270697.db2.gz NAXXXUBOAYFUGT-ZETCQYMHSA-N 0 3 168.240 0.489 50 0 ACAAHN N[C@H]1CC(=O)N(c2ccccc2F)C1 13483642 169270878 /nfs/dbraw/zinc/27/08/78/169270878.db2.gz GDCLPWAQRWKWQG-ZETCQYMHSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 11920013 169270902 /nfs/dbraw/zinc/27/09/02/169270902.db2.gz PFQYVGPBEIRKTM-QMMMGPOBSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N2CCCC[C@@H]12 82406997 169270928 /nfs/dbraw/zinc/27/09/28/169270928.db2.gz VUBAJLGVZNDMGM-BQBZGAKWSA-N 0 3 154.213 0.099 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N(c2cccc(F)c2)C1 15014809 169271003 /nfs/dbraw/zinc/27/10/03/169271003.db2.gz HOTFMDGTMULAGL-QMMMGPOBSA-N 0 3 194.209 0.890 50 0 ACAAHN N[C@H]1CC(=O)N(Cc2ccccc2)C1 11920011 169271022 /nfs/dbraw/zinc/27/10/22/169271022.db2.gz ZBULGGJXBMLOKD-JTQLQIEISA-N 0 3 190.246 0.746 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N(c2ccccc2)C1 6096784 169271068 /nfs/dbraw/zinc/27/10/68/169271068.db2.gz UDKJUMSGHZGQEH-QMMMGPOBSA-N 0 3 176.219 0.751 50 0 in-vitro ACAAHN N[C@H]1CC(=O)Nc2ccccc2C1 21984908 169271125 /nfs/dbraw/zinc/27/11/25/169271125.db2.gz SLOYJNVWCPTJLN-MRVPVSSYSA-N 0 3 176.219 0.899 50 0 ACAAHN N[C@H]1CC(=O)N(C2CCCCC2)C1 20275015 169271165 /nfs/dbraw/zinc/27/11/65/169271165.db2.gz KBEMXFCEFKMIBX-QMMMGPOBSA-N 0 3 182.267 0.879 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N(CC(F)(F)F)C1 35679810 169271535 /nfs/dbraw/zinc/27/15/35/169271535.db2.gz KNHGCHDBFYADSW-BYPYZUCNSA-N 0 3 182.145 0.108 50 0 in-vitro ACAAHN N[C@H]1CC(=O)N(Cc2cccs2)C1 26422691 169271549 /nfs/dbraw/zinc/27/15/49/169271549.db2.gz JMIWBNCKYHZWSA-ZETCQYMHSA-N 0 3 196.275 0.808 50 0 ACAAHN N[C@H]1CCCN(CC(F)(F)F)C1=O 70062168 169272058 /nfs/dbraw/zinc/27/20/58/169272058.db2.gz OVZICQHZJDXMHT-YFKPBYRVSA-N 0 3 196.172 0.498 50 0 ACAAHN N[C@H]1CCCCCC1=O 39427091 169272294 /nfs/dbraw/zinc/27/22/94/169272294.db2.gz AGGSGTDKCCRCNB-LURJTMIESA-N 0 3 127.187 0.847 50 0 in-vitro ACAAHN N[C@H]1CCCCC1=O 4722147 169272484 /nfs/dbraw/zinc/27/24/84/169272484.db2.gz KMLPEYHLAKSCGX-YFKPBYRVSA-N 0 3 113.160 0.457 50 0 in-vitro ACAAHN N[C@H]1CCCC1=O 4538568 169272804 /nfs/dbraw/zinc/27/28/04/169272804.db2.gz XBPWUNNYJOLFGX-BYPYZUCNSA-N 0 3 99.133 0.067 50 0 in-vitro ACAAHN N[C@H]1CCCc2c[nH]nc21 78206508 169273956 /nfs/dbraw/zinc/27/39/56/169273956.db2.gz WOALOICTMCSWHN-LURJTMIESA-N 0 3 137.186 0.746 50 0 in-vitro ACAAHN N[C@H]1CCCc2nccnc21 20973721 169274195 /nfs/dbraw/zinc/27/41/95/169274195.db2.gz ABSBOMCIPXOKJL-LURJTMIESA-N 0 3 149.197 0.813 50 0 ACAAHN N[C@H]1CCN(c2ccccc2)C1=O 33852460 169274280 /nfs/dbraw/zinc/27/42/80/169274280.db2.gz CLKQZOVQZNETMH-VIFPVBQESA-N 0 3 176.219 0.751 50 0 in-vitro ACAAHN N[C@H]1CCN(CC(F)(F)F)C1=O 49647580 169274284 /nfs/dbraw/zinc/27/42/84/169274284.db2.gz TWVHINYORFLENM-BYPYZUCNSA-N 0 3 182.145 0.108 50 0 in-vitro ACAAHN N[C@H]1CCN(c2ccccc2F)C1=O 49647673 169274418 /nfs/dbraw/zinc/27/44/18/169274418.db2.gz REJOBELTJRWSNH-QMMMGPOBSA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@H]1CCN(C2CCCCC2)C1=O 49647781 169274539 /nfs/dbraw/zinc/27/45/39/169274539.db2.gz WNTMZKQPIVYBPZ-VIFPVBQESA-N 0 3 182.267 0.879 50 0 ACAAHN N[C@H]1CCCn2ccnc21 72206524 169274583 /nfs/dbraw/zinc/27/45/83/169274583.db2.gz NOMQPDVXZMLJID-LURJTMIESA-N 0 3 137.186 0.677 50 0 ACAAHN N[C@H]1CCCn2ncnc21 34451070 169274725 /nfs/dbraw/zinc/27/47/25/169274725.db2.gz NWSSXLAQFDGEDT-YFKPBYRVSA-N 0 3 138.174 0.072 50 0 in-vitro ACAAHN N[C@H]1CCCc2ncncc21 20972230 169274914 /nfs/dbraw/zinc/27/49/14/169274914.db2.gz OLEKZIFNAAPGCI-ZETCQYMHSA-N 0 3 149.197 0.813 50 0 ACAAHN N[C@H]1CCN(c2ccc(F)cc2)C1=O 6093015 169275002 /nfs/dbraw/zinc/27/50/02/169275002.db2.gz LSAHUFPNCNCJLX-VIFPVBQESA-N 0 3 194.209 0.890 50 0 in-vitro ACAAHN N[C@H]1CCN(Cc2ccccc2)C1=O 39947583 169275315 /nfs/dbraw/zinc/27/53/15/169275315.db2.gz PYQJCASYSZKDLN-JTQLQIEISA-N 0 3 190.246 0.746 50 0 in-vitro ACAAHN N[C@H]1CCN(C2CCC2)C1=O 52210823 169275391 /nfs/dbraw/zinc/27/53/91/169275391.db2.gz NFXVNCVSBQVVEC-ZETCQYMHSA-N 0 3 154.213 0.099 50 0 ACAAHN N[C@H]1CCOc2cccnc21 20974565 169275452 /nfs/dbraw/zinc/27/54/52/169275452.db2.gz WBEVIMZYSNHMAN-LURJTMIESA-N 0 3 150.181 0.864 50 0 in-vitro ACAAHN N[C@H]1CC[C@@H](C(F)(F)F)NC1=O 32628954 169275811 /nfs/dbraw/zinc/27/58/11/169275811.db2.gz VJRHPNDTTZGATG-IMJSIDKUSA-N 0 3 182.145 0.155 50 0 ACAAHN N[C@H]1CCS(=O)(=O)c2ccccc21 54967523 169276081 /nfs/dbraw/zinc/27/60/81/169276081.db2.gz AGQPICIMOSZNKU-QMMMGPOBSA-N 0 3 197.259 0.864 50 0 in-vitro ACAAHN N[C@H]1CC[C@H](C(F)(F)F)NC1=O 32628958 169276245 /nfs/dbraw/zinc/27/62/45/169276245.db2.gz VJRHPNDTTZGATG-IUYQGCFVSA-N 0 3 182.145 0.155 50 0 ACAAHN N[C@H]1COc2ccccc2[C@H]1O 19881160 169276502 /nfs/dbraw/zinc/27/65/02/169276502.db2.gz HCUMBNVFLOJFSA-IONNQARKSA-N 0 3 165.192 0.440 50 0 in-vitro ACAAHN N[C@H]1CCc2sccc2NC1=O 95347993 169276888 /nfs/dbraw/zinc/27/68/88/169276888.db2.gz WXHZHKVGSYYDGJ-YFKPBYRVSA-N 0 3 182.248 0.960 50 0 in-vitro ACAAHN N[C@H]1CCn2ccnc21 39073679 169276893 /nfs/dbraw/zinc/27/68/93/169276893.db2.gz RNQMYFYTUSXCRX-YFKPBYRVSA-N 0 3 123.159 0.287 50 0 in-vitro ACAAHN N[C@H]1CCn2cncc21 39073662 169277100 /nfs/dbraw/zinc/27/71/00/169277100.db2.gz XABPGCSJFAIKRZ-YFKPBYRVSA-N 0 3 123.159 0.287 50 0 ACAAHN N[C@H]1COc2ncccc21 25922371 169277237 /nfs/dbraw/zinc/27/72/37/169277237.db2.gz FVFOKJAXSFMXAT-LURJTMIESA-N 0 3 136.154 0.474 50 0 in-vitro ACAAHN N[C@H]1COc2ccccc2[C@@H]1O 19881156 169277256 /nfs/dbraw/zinc/27/72/56/169277256.db2.gz HCUMBNVFLOJFSA-CBAPKCEASA-N 0 3 165.192 0.440 50 0 in-vitro ACAAHN N[C@H]1CCc2ccccc2NC1=O 4202641 169277632 /nfs/dbraw/zinc/27/76/32/169277632.db2.gz AUAKXRGQXZRTQC-QMMMGPOBSA-N 0 3 176.219 0.899 50 0 in-vitro ACAAHN N[C@H]1CNCc2ccccc21 20971897 169277655 /nfs/dbraw/zinc/27/76/55/169277655.db2.gz NMDRYJXTOWQUBS-VIFPVBQESA-N 0 3 148.209 0.790 50 0 ACAAHN N[C@H]1C[C@@H]1F 19616152 169278131 /nfs/dbraw/zinc/27/81/31/169278131.db2.gz TUKJTSUSKQOYCD-HRFVKAFMSA-N 0 3 75.086 0.056 50 0 ACAAHN N[C@H]1C[C@H]1F 19616161 169279999 /nfs/dbraw/zinc/27/99/99/169279999.db2.gz TUKJTSUSKQOYCD-GBXIJSLDSA-N 0 3 75.086 0.056 50 0 ACAAHN N[C@H]1c2ccccc2CC[C@@H]1O 6535949 169280680 /nfs/dbraw/zinc/28/06/80/169280680.db2.gz NBUGQUVHXNWCTQ-UWVGGRQHSA-N 0 3 163.220 0.994 50 0 in-vitro ACAAHN N[C@]1(C(F)(F)F)CN2CCC1CC2 82670942 169280895 /nfs/dbraw/zinc/28/08/95/169280895.db2.gz ITMFNIVBGBVCAR-SSDOTTSWSA-N 0 3 194.200 0.972 50 0 ACAAHN N[C@H]1c2ccccc2OC[C@H]1O 72232970 169280975 /nfs/dbraw/zinc/28/09/75/169280975.db2.gz JVPRWKWUBCZNJO-APPZFPTMSA-N 0 3 165.192 0.440 50 0 ACAAHN N[C@H]1c2ccccc2C[C@H]1O 154811 169281010 /nfs/dbraw/zinc/28/10/10/169281010.db2.gz LOPKSXMQWBYUOI-BDAKNGLRSA-N 0 3 149.193 0.603 50 0 in-vitro ACAAHN N[C@H]1c2ccccc2CC[C@H]1O 6535956 169281502 /nfs/dbraw/zinc/28/15/02/169281502.db2.gz NBUGQUVHXNWCTQ-ZJUUUORDSA-N 0 3 163.220 0.994 50 0 in-vitro ACAAHN N[C@H]1c2ccccc2C[C@@H]1O 154813 169281687 /nfs/dbraw/zinc/28/16/87/169281687.db2.gz LOPKSXMQWBYUOI-IUCAKERBSA-N 0 3 149.193 0.603 50 0 in-vitro ACAAHN N[C@]1(CO)CCOc2ccccc21 38124422 169282113 /nfs/dbraw/zinc/28/21/13/169282113.db2.gz ZOIFHRNZUASICF-JTQLQIEISA-N 0 3 179.219 0.615 50 0 in-vitro ACAAHN Nc1cc(F)cc(N)n1 72230949 169286513 /nfs/dbraw/zinc/28/65/13/169286513.db2.gz HVYSZPRLOPSEJQ-UHFFFAOYSA-N 0 3 127.122 0.385 50 0 ACAAHN Nc1cc2nc[nH]c2cc1N 186908 169288775 /nfs/dbraw/zinc/28/87/75/169288775.db2.gz SJVPHAOWYMKBPE-UHFFFAOYSA-N 0 3 148.169 0.727 50 0 in-vitro ACAAHN Nc1ccc2occ(O)c2c1 65336726 169294263 /nfs/dbraw/zinc/29/42/63/169294263.db2.gz HRIKKYVARILYMF-UHFFFAOYSA-N 0 3 149.149 0.844 50 0 ACAAHN Nc1ccc2c(c1)CNCCN2 12650560 169294366 /nfs/dbraw/zinc/29/43/66/169294366.db2.gz GIRWLCALFPKOHC-UHFFFAOYSA-N 0 3 163.224 0.784 50 0 ACAAHN Nc1ccc2c(n1)CCNC2 35176881 169294979 /nfs/dbraw/zinc/29/49/79/169294979.db2.gz ZRQZNYOLOXKRCI-UHFFFAOYSA-N 0 3 149.197 0.310 50 0 in-vitro ACAAHN Nc1ccc2c(c1)CNC2 18531833 169295021 /nfs/dbraw/zinc/29/50/21/169295021.db2.gz YTIFSHPDDSIFRO-UHFFFAOYSA-N 0 3 134.182 0.872 50 0 in-vitro ACAAHN Nc1cccc(CN2CC[C@@H](O)C2)c1 61709676 169296278 /nfs/dbraw/zinc/29/62/78/169296278.db2.gz QIAXXHVLJQQATR-LLVKDONJSA-N 0 3 192.262 0.835 50 0 in-vitro ACAAHN Nc1cccc(CN2CC[C@H](O)C2)c1 61709675 169296608 /nfs/dbraw/zinc/29/66/08/169296608.db2.gz QIAXXHVLJQQATR-NSHDSACASA-N 0 3 192.262 0.835 50 0 in-vitro ACAAHN Nc1cccc(N)n1 333587 169297171 /nfs/dbraw/zinc/29/71/71/169297171.db2.gz VHNQIURBCCNWDN-UHFFFAOYSA-N 0 3 109.132 0.246 50 0 in-vitro ACAAHN Nc1cccc2c1CNCC2 24624354 169297807 /nfs/dbraw/zinc/29/78/07/169297807.db2.gz GIIQUGGTGRRQEN-UHFFFAOYSA-N 0 3 148.209 0.915 50 0 in-vitro ACAAHN Nc1cccc2c1CNC2 34368316 169298099 /nfs/dbraw/zinc/29/80/99/169298099.db2.gz JVJUKIGIRZNFFY-UHFFFAOYSA-N 0 3 134.182 0.872 50 0 in-vitro ACAAHN Nc1ccccc1[C@@H](N)CCO 12648165 169298947 /nfs/dbraw/zinc/29/89/47/169298947.db2.gz GFFPCBOESULXHQ-VIFPVBQESA-N 0 3 166.224 0.651 50 0 in-vitro ACAAHN Nc1ccccc1[C@H](N)CCO 12648168 169299022 /nfs/dbraw/zinc/29/90/22/169299022.db2.gz GFFPCBOESULXHQ-SECBINFHSA-N 0 3 166.224 0.651 50 0 in-vitro ACAAHN Nc1ccnc(CO)c1 35569709 169299256 /nfs/dbraw/zinc/29/92/56/169299256.db2.gz ZBKZWFGHOALGNP-UHFFFAOYSA-N 0 3 124.143 0.156 50 0 in-vitro ACAAHN Nc1ccnc(-n2ccnc2)c1 43569330 169299492 /nfs/dbraw/zinc/29/94/92/169299492.db2.gz CICXYUAWOQNPNM-UHFFFAOYSA-N 0 3 160.180 0.850 50 0 ACAAHN Nc1ccncc1 599985 169300419 /nfs/dbraw/zinc/30/04/19/169300419.db2.gz NUKYPUAOHBNCPY-UHFFFAOYSA-N 0 3 94.117 0.664 50 0 aggregator,biogenic,fda ACAAHN Nc1ccncc1CO 4352674 169300968 /nfs/dbraw/zinc/30/09/68/169300968.db2.gz WNBVEYMTVDMSFZ-UHFFFAOYSA-N 0 3 124.143 0.156 50 0 in-vitro ACAAHN Nc1cnc2c(c1)CCNC2 211843570 169301900 /nfs/dbraw/zinc/30/19/00/169301900.db2.gz IJADYESGCIQYJE-UHFFFAOYSA-N 0 3 149.197 0.310 50 0 ACAAHN Nc1cnc2c(c1)CNCC2 45028265 169301980 /nfs/dbraw/zinc/30/19/80/169301980.db2.gz MANOVAGPFVXCPN-UHFFFAOYSA-N 0 3 149.197 0.310 50 0 ACAAHN Nc1cnc2n1CCCC2 19091410 169302005 /nfs/dbraw/zinc/30/20/05/169302005.db2.gz UEFVKXYRGZDERM-UHFFFAOYSA-N 0 3 137.186 0.802 50 0 ACAAHN Nc1cnc2n1CCC2 106716559 169302217 /nfs/dbraw/zinc/30/22/17/169302217.db2.gz OWZUESWAMPZZOV-UHFFFAOYSA-N 0 3 123.159 0.412 50 0 ACAAHN Nc1cnccc1-n1ccnc1 20370476 169302889 /nfs/dbraw/zinc/30/28/89/169302889.db2.gz KLZGMGOCHJUGBZ-UHFFFAOYSA-N 0 3 160.180 0.850 50 0 in-vitro ACAAHN Nc1cnn(CCN2CCCCC2)c1 11920290 169303129 /nfs/dbraw/zinc/30/31/29/169303129.db2.gz GPRKMRZDNYXLKF-UHFFFAOYSA-N 0 3 194.282 0.951 50 0 in-vitro ACAAHN Nc1nc([C@H]2CCC[NH2+]C2)cc(=O)[n-]1 72343348 169306480 /nfs/dbraw/zinc/30/64/80/169306480.db2.gz HNPNGGJHCPVGNU-LURJTMIESA-N 0 3 194.238 0.231 50 0 ACAAHN Nc1nc2cc(CO)ccc2[nH]1 39335000 169306514 /nfs/dbraw/zinc/30/65/14/169306514.db2.gz HXSBQFFQWWHYRZ-UHFFFAOYSA-N 0 3 163.180 0.637 50 0 ACAAHN Nc1nc2ccc(CO)cc2[nH]1 39335000 169306515 /nfs/dbraw/zinc/30/65/15/169306515.db2.gz HXSBQFFQWWHYRZ-UHFFFAOYSA-N 0 3 163.180 0.637 50 0 ACAAHN Nc1nc2c(s1)CNCC2 15042492 169307087 /nfs/dbraw/zinc/30/70/87/169307087.db2.gz YYZRTZLOUDOIGR-UHFFFAOYSA-N 0 3 155.226 0.371 50 0 in-vitro ACAAHN Nc1nc2cc3c(cc2[nH]1)OCO3 199674131 169307123 /nfs/dbraw/zinc/30/71/23/169307123.db2.gz WOIHSHXQQGYBGM-UHFFFAOYSA-N 0 3 177.163 0.874 50 0 ACAAHN Nc1nc([C@@H]2CCC[NH2+]C2)cc(=O)[n-]1 72343347 169307425 /nfs/dbraw/zinc/30/74/25/169307425.db2.gz HNPNGGJHCPVGNU-ZCFIWIBFSA-N 0 3 194.238 0.231 50 0 ACAAHN Nc1ncc2sccn12 82522309 169308464 /nfs/dbraw/zinc/30/84/64/169308464.db2.gz TYKZEKKKLRWYAO-UHFFFAOYSA-N 0 3 139.183 0.978 50 0 ACAAHN Nc1nccc([C@@H]2CCCCN2)n1 43673887 169308572 /nfs/dbraw/zinc/30/85/72/169308572.db2.gz UHUZDDYRARRRRT-ZETCQYMHSA-N 0 3 178.239 0.873 50 0 ACAAHN Nc1nccc2c1CNCC2 24624522 169308698 /nfs/dbraw/zinc/30/86/98/169308698.db2.gz AOLGPUHMHFJSJQ-UHFFFAOYSA-N 0 3 149.197 0.310 50 0 in-vitro ACAAHN Nc1nccc([C@H]2CCCCN2)n1 43673888 169308739 /nfs/dbraw/zinc/30/87/39/169308739.db2.gz UHUZDDYRARRRRT-SSDOTTSWSA-N 0 3 178.239 0.873 50 0 ACAAHN Nc1nccn1-c1ccccn1 75843681 169309631 /nfs/dbraw/zinc/30/96/31/169309631.db2.gz HSPSAYDQWHMTQW-UHFFFAOYSA-N 0 3 160.180 0.850 50 0 ACAAHN Nc1nccn1-c1ccncc1 75843682 169309740 /nfs/dbraw/zinc/30/97/40/169309740.db2.gz GXJPWSHAXPSBRL-UHFFFAOYSA-N 0 3 160.180 0.850 50 0 ACAAHN Nc1nccn1-c1cccnc1 98213824 169310326 /nfs/dbraw/zinc/31/03/26/169310326.db2.gz NTCBRWIFXAIXAC-UHFFFAOYSA-N 0 3 160.180 0.850 50 0 ACAAHN Nc1nnc([C@H]2CCCN2)s1 4234802 169310640 /nfs/dbraw/zinc/31/06/40/169310640.db2.gz ADKPDJODVUTEIT-SCSAIBSYSA-N 0 3 170.241 0.545 50 0 in-vitro ACAAHN Nc1nnc([C@H]2CCCN2)o1 82522489 169310740 /nfs/dbraw/zinc/31/07/40/169310740.db2.gz INDUAQSDCUZBAA-SCSAIBSYSA-N 0 3 154.173 0.076 50 0 ACAAHN Nc1nnc([C@@H]2CCCN2)o1 82522490 169311088 /nfs/dbraw/zinc/31/10/88/169311088.db2.gz INDUAQSDCUZBAA-BYPYZUCNSA-N 0 3 154.173 0.076 50 0 ACAAHN Nc1nnc([C@@H]2CCCN2)s1 4234803 169311294 /nfs/dbraw/zinc/31/12/94/169311294.db2.gz ADKPDJODVUTEIT-BYPYZUCNSA-N 0 3 170.241 0.545 50 0 in-vitro ACAAHN Nc1nnc(CCN2CCCC2)s1 4502611 169311362 /nfs/dbraw/zinc/31/13/62/169311362.db2.gz QNKZCBMXVDBJOA-UHFFFAOYSA-N 0 3 198.295 0.759 50 0 in-vitro ACAAHN O=C(C1CC1)N1CCCNCC1 19679922 169316368 /nfs/dbraw/zinc/31/63/68/169316368.db2.gz JPUWPSGQGXHCGW-UHFFFAOYSA-N 0 3 168.240 0.218 50 0 in-vitro ACAAHN O=C(C1CCCC1)N1CCCNCC1 20282393 169317234 /nfs/dbraw/zinc/31/72/34/169317234.db2.gz IAKLBIUEDKQHMB-UHFFFAOYSA-N 0 3 196.294 0.999 50 0 ACAAHN O=C(C1CCC1)N1CCCNCC1 19092995 169317497 /nfs/dbraw/zinc/31/74/97/169317497.db2.gz CAICECVBKBZCGO-UHFFFAOYSA-N 0 3 182.267 0.608 50 0 in-vitro ACAAHN O=C(CCNCCO)c1ccccc1 2454577 169318457 /nfs/dbraw/zinc/31/84/57/169318457.db2.gz WOKDIEGSCRUAHU-UHFFFAOYSA-N 0 3 193.246 0.841 50 0 ACAAHN O=C(CNC[C@H]1CCCO1)NC1CC1 4894554 169320100 /nfs/dbraw/zinc/32/01/00/169320100.db2.gz VRUPYWKKDZPWMV-SECBINFHSA-N 0 3 198.266 0.034 50 0 ACAAHN O=C(CNC1CC1)NC1CC1 19268176 169320739 /nfs/dbraw/zinc/32/07/39/169320739.db2.gz LDYLPWZAVVETOU-UHFFFAOYSA-N 0 3 154.213 0.017 50 0 in-vitro ACAAHN O=C(CNC[C@@H]1CCCO1)NC1CC1 4894556 169320805 /nfs/dbraw/zinc/32/08/05/169320805.db2.gz VRUPYWKKDZPWMV-VIFPVBQESA-N 0 3 198.266 0.034 50 0 ACAAHN O=C(CN1CCCC1)N1CCCC1 6690998 169320838 /nfs/dbraw/zinc/32/08/38/169320838.db2.gz OPNOEGDSEGKJMY-UHFFFAOYSA-N 0 3 182.267 0.705 50 0 ACAAHN O=C(Cc1ccccc1)OC1CNC1 42768734 169322667 /nfs/dbraw/zinc/32/26/67/169322667.db2.gz WMXQZZAXUAHASG-UHFFFAOYSA-N 0 3 191.230 0.744 50 0 ACAAHN O=C(N1CCCNCC1)C(F)(F)F 19092555 169324670 /nfs/dbraw/zinc/32/46/70/169324670.db2.gz YYHQTRXNMLTEBR-UHFFFAOYSA-N 0 3 196.172 0.371 50 0 in-vitro ACAAHN O=C(NCC(F)F)[C@@H]1CCCCN1 132485285 169328069 /nfs/dbraw/zinc/32/80/69/169328069.db2.gz WAIDVGGNMWDWKN-LURJTMIESA-N 0 3 192.209 0.510 50 0 ACAAHN O=C([O-])[C@@H]1CCC[N@@H+]1C1CCNCC1 33978628 169347161 /nfs/dbraw/zinc/34/71/61/169347161.db2.gz JWGKVFFVSKMJQU-VIFPVBQESA-N 0 3 198.266 0.287 50 0 ACAAHN O=C([O-])[C@@H]1CCC[N@H+]1C1CCNCC1 33978628 169347162 /nfs/dbraw/zinc/34/71/62/169347162.db2.gz JWGKVFFVSKMJQU-VIFPVBQESA-N 0 3 198.266 0.287 50 0 ACAAHN O=C([O-])[C@H]1CCC[N@@H+]1C1CCNCC1 36379578 169351665 /nfs/dbraw/zinc/35/16/65/169351665.db2.gz JWGKVFFVSKMJQU-SECBINFHSA-N 0 3 198.266 0.287 50 0 ACAAHN O=C([O-])[C@H]1CCC[N@H+]1C1CCNCC1 36379578 169351666 /nfs/dbraw/zinc/35/16/66/169351666.db2.gz JWGKVFFVSKMJQU-SECBINFHSA-N 0 3 198.266 0.287 50 0 ACAAHN NC[C@H]1CN(c2ccccc2)C(=O)O1 11920028 169217164 /nfs/dbraw/zinc/21/71/64/169217164.db2.gz QQJDFBSOHQQLGC-VIFPVBQESA-N 0 3 192.218 0.971 50 0 ACAAHN NC[C@H]1CNc2ccccc2O1 20357704 169217517 /nfs/dbraw/zinc/21/75/17/169217517.db2.gz IGINVTLDGILHIM-ZETCQYMHSA-N 0 3 164.208 0.818 50 0 ACAAHN NC[C@H]1CS(=O)(=O)c2ccccc21 35688506 169217696 /nfs/dbraw/zinc/21/76/96/169217696.db2.gz MYQGSPPNUJYZPP-ZETCQYMHSA-N 0 3 197.259 0.516 50 0 ACAAHN NC[C@H]1NCCc2sccc21 90394306 169217997 /nfs/dbraw/zinc/21/79/97/169217997.db2.gz HKXJRTHHSITXHE-SSDOTTSWSA-N 0 3 168.265 0.894 50 0 ACAAHN NC[C@H]1Cc2ccccc2NC1=O 11982170 169218079 /nfs/dbraw/zinc/21/80/79/169218079.db2.gz OOBQTKJLWXKQHA-MRVPVSSYSA-N 0 3 176.219 0.756 50 0 in-vitro ACAAHN O=C([C@@H]1CCCCN1)N1CCCC1 4287463 169361535 /nfs/dbraw/zinc/36/15/35/169361535.db2.gz JEOWANSFPWKXSE-VIFPVBQESA-N 0 3 182.267 0.751 50 0 in-vitro ACAAHN O=C(OCc1ccccc1)C1CNC1 84407422 169361837 /nfs/dbraw/zinc/36/18/37/169361837.db2.gz JXVNTPRVJHOSJW-UHFFFAOYSA-N 0 3 191.230 0.949 50 0 in-vitro ACAAHN O=C([C@H]1CCCCN1)N1CCCC1 4287469 169361912 /nfs/dbraw/zinc/36/19/12/169361912.db2.gz JEOWANSFPWKXSE-SECBINFHSA-N 0 3 182.267 0.751 50 0 in-vitro ACAAHN O=C(c1ccc[nH]1)N1CCCNCC1 20213939 169362604 /nfs/dbraw/zinc/36/26/04/169362604.db2.gz HETUQNASEOSQAY-UHFFFAOYSA-N 0 3 193.250 0.450 50 0 in-vitro ACAAHN O=C(c1ccoc1)N1CCCNCC1 15635441 169363540 /nfs/dbraw/zinc/36/35/40/169363540.db2.gz HVPYRRBZJNYSJM-UHFFFAOYSA-N 0 3 194.234 0.715 50 0 in-vitro ACAAHN O=C(c1ccco1)N1CCCNCC1 19088623 169363960 /nfs/dbraw/zinc/36/39/60/169363960.db2.gz SDTBJQANMVJMSP-UHFFFAOYSA-N 0 3 194.234 0.715 50 0 in-vitro ACAAHN O=C1CC2(CNC2)Oc2ccccc21 95908580 169368726 /nfs/dbraw/zinc/36/87/26/169368726.db2.gz FSXOWOYOGDSZJW-UHFFFAOYSA-N 0 3 189.214 0.994 50 0 ACAAHN O=C1CCCC[C@@H]1[C@H]1COCCN1 82162917 169370336 /nfs/dbraw/zinc/37/03/36/169370336.db2.gz NCQBNMVGQRGUHD-RKDXNWHRSA-N 0 3 183.251 0.734 50 0 in-vitro ACAAHN O=C1CCCC[C@@H]1[C@@H]1COCCN1 82162914 169370582 /nfs/dbraw/zinc/37/05/82/169370582.db2.gz NCQBNMVGQRGUHD-BDAKNGLRSA-N 0 3 183.251 0.734 50 0 in-vitro ACAAHN O=C1CCCNCC1 1420540 169371470 /nfs/dbraw/zinc/37/14/70/169371470.db2.gz GMHPWGYTSXHHPI-UHFFFAOYSA-N 0 3 113.160 0.329 50 0 in-vitro ACAAHN O=C1CCCC[C@H]1[C@H]1COCCN1 82162916 169371945 /nfs/dbraw/zinc/37/19/45/169371945.db2.gz NCQBNMVGQRGUHD-DTWKUNHWSA-N 0 3 183.251 0.734 50 0 in-vitro ACAAHN O=C1CCCC[C@H]1[C@@H]1COCCN1 82162913 169371990 /nfs/dbraw/zinc/37/19/90/169371990.db2.gz NCQBNMVGQRGUHD-IUCAKERBSA-N 0 3 183.251 0.734 50 0 in-vitro ACAAHN O=C1CCC[C@H]1[C@H]1COCCN1 95347991 169372571 /nfs/dbraw/zinc/37/25/71/169372571.db2.gz BUJQGAAPMDUOQV-JGVFFNPUSA-N 0 3 169.224 0.344 50 0 in-vitro ACAAHN O=C1CCC[C@@H]1[C@H]1COCCN1 95347990 169372609 /nfs/dbraw/zinc/37/26/09/169372609.db2.gz BUJQGAAPMDUOQV-HTQZYQBOSA-N 0 3 169.224 0.344 50 0 in-vitro ACAAHN O=C1CCC[C@H]1[C@@H]1COCCN1 95347989 169372671 /nfs/dbraw/zinc/37/26/71/169372671.db2.gz BUJQGAAPMDUOQV-YUMQZZPRSA-N 0 3 169.224 0.344 50 0 in-vitro ACAAHN O=C1CCC[C@@H]1[C@@H]1COCCN1 95347988 169372836 /nfs/dbraw/zinc/37/28/36/169372836.db2.gz BUJQGAAPMDUOQV-SFYZADRCSA-N 0 3 169.224 0.344 50 0 in-vitro ACAAHN O=C1CCN[C@@H](C2CC2)C1 18880523 169373802 /nfs/dbraw/zinc/37/38/02/169373802.db2.gz VBGIWAZOKLKBKM-MRVPVSSYSA-N 0 3 139.198 0.718 50 0 ACAAHN O=C1CCNCCN1CC1CC1 40449031 169373804 /nfs/dbraw/zinc/37/38/04/169373804.db2.gz OBWWBEKDKLXONJ-UHFFFAOYSA-N 0 3 168.240 0.218 50 0 ACAAHN O=C1CCNCC12CCOCC2 82401460 169373851 /nfs/dbraw/zinc/37/38/51/169373851.db2.gz YHLWGYWIHHPAPD-UHFFFAOYSA-N 0 3 169.224 0.346 50 0 ACAAHN O=C1CCN2CCC[C@@H]12 3592734 169374032 /nfs/dbraw/zinc/37/40/32/169374032.db2.gz WYOIGGSUICKDNZ-LURJTMIESA-N 0 3 125.171 0.424 50 0 in-vitro ACAAHN O=C1CCNCCCCCCN1 238591310 169374154 /nfs/dbraw/zinc/37/41/54/169374154.db2.gz RPTDWQWOLTVUKT-UHFFFAOYSA-N 0 3 170.256 0.656 50 0 ACAAHN O=C1CCNCC12CC2 82411459 169374206 /nfs/dbraw/zinc/37/42/06/169374206.db2.gz UHMYRHMVLXAGQA-UHFFFAOYSA-N 0 3 125.171 0.329 50 0 ACAAHN O=C1CCNCC[C@H]1F 97759020 169374239 /nfs/dbraw/zinc/37/42/39/169374239.db2.gz KLHIJIQUXRHWOY-RXMQYKEDSA-N 0 3 131.150 0.277 50 0 ACAAHN O=C1CCNCC[C@@H]1F 97759021 169374466 /nfs/dbraw/zinc/37/44/66/169374466.db2.gz KLHIJIQUXRHWOY-YFKPBYRVSA-N 0 3 131.150 0.277 50 0 ACAAHN O=C1CCNC2(CCC2)C1 82410474 169374507 /nfs/dbraw/zinc/37/45/07/169374507.db2.gz TURGHONWVPUISN-UHFFFAOYSA-N 0 3 139.198 0.862 50 0 ACAAHN O=C1CCN2CCC[C@H]12 3592737 169374536 /nfs/dbraw/zinc/37/45/36/169374536.db2.gz WYOIGGSUICKDNZ-ZCFIWIBFSA-N 0 3 125.171 0.424 50 0 in-vitro ACAAHN O=C1CCN[C@@H]2CCC[C@H]12 1235047 169374790 /nfs/dbraw/zinc/37/47/90/169374790.db2.gz ARUFORLDGOXCSV-NKWVEPMBSA-N 0 3 139.198 0.718 50 0 in-vitro ACAAHN O=C1CCN[C@@H]2CCC[C@@H]12 1235045 169374870 /nfs/dbraw/zinc/37/48/70/169374870.db2.gz ARUFORLDGOXCSV-RNFRBKRXSA-N 0 3 139.198 0.718 50 0 in-vitro ACAAHN O=C1CCN[C@H]2CCC[C@@H]12 1235046 169374872 /nfs/dbraw/zinc/37/48/72/169374872.db2.gz ARUFORLDGOXCSV-RQJHMYQMSA-N 0 3 139.198 0.718 50 0 in-vitro ACAAHN O=C1CCN[C@H]2CCC[C@H]12 1235048 169374963 /nfs/dbraw/zinc/37/49/63/169374963.db2.gz ARUFORLDGOXCSV-BQBZGAKWSA-N 0 3 139.198 0.718 50 0 in-vitro ACAAHN O=C1CCNc2ccncc2N1 76594504 169374966 /nfs/dbraw/zinc/37/49/66/169374966.db2.gz ADKXFPUWJFKXRD-UHFFFAOYSA-N 0 3 163.180 0.836 50 0 ACAAHN O=C1CCN[C@H](C2CC2)C1 18880526 169375176 /nfs/dbraw/zinc/37/51/76/169375176.db2.gz VBGIWAZOKLKBKM-QMMMGPOBSA-N 0 3 139.198 0.718 50 0 ACAAHN O=C1CNc2ccncc2N1 19763834 169378620 /nfs/dbraw/zinc/37/86/20/169378620.db2.gz MJNNGMNZUQSJNV-UHFFFAOYSA-N 0 3 149.153 0.446 50 0 in-vitro ACAAHN O=C1C[C@@H](NC2CCCCC2)C(=O)N1 36853391 169380352 /nfs/dbraw/zinc/38/03/52/169380352.db2.gz DBHHBVCYMKHDIF-MRVPVSSYSA-N 0 3 196.250 0.324 50 0 ACAAHN O=C1C[C@@H](N2CCCCCC2)C(=O)N1 98213445 169380483 /nfs/dbraw/zinc/38/04/83/169380483.db2.gz VAUONVXKFFCCBY-MRVPVSSYSA-N 0 3 196.250 0.278 50 0 ACAAHN O=C1C[C@@H]2CCC[C@H](C1)N2 5134501 169381328 /nfs/dbraw/zinc/38/13/28/169381328.db2.gz JIYPUEZSSJAXBO-KNVOCYPGSA-N 0 3 139.198 0.860 50 0 endogenous,in-man ACAAHN O=C1C[C@H](NC2CCCCC2)C(=O)N1 102669193 169382400 /nfs/dbraw/zinc/38/24/00/169382400.db2.gz DBHHBVCYMKHDIF-QMMMGPOBSA-N 0 3 196.250 0.324 50 0 ACAAHN O=C1C[C@H](N2CCCCCC2)C(=O)N1 100783854 169382531 /nfs/dbraw/zinc/38/25/31/169382531.db2.gz VAUONVXKFFCCBY-QMMMGPOBSA-N 0 3 196.250 0.278 50 0 ACAAHN O=C1NCCC[C@@H]1N1CCCCC1 75403506 169384653 /nfs/dbraw/zinc/38/46/53/169384653.db2.gz SAQUDTWVZQIELT-VIFPVBQESA-N 0 3 182.267 0.751 50 0 ACAAHN O=C1NCCCNC12CCCCC2 103016436 169385093 /nfs/dbraw/zinc/38/50/93/169385093.db2.gz CONIBCCYTPEFEO-UHFFFAOYSA-N 0 3 182.267 0.799 50 0 ACAAHN O=C1NCCN1CCN1CCCCC1 71289181 169385990 /nfs/dbraw/zinc/38/59/90/169385990.db2.gz QIMQGBDWMCXROL-UHFFFAOYSA-N 0 3 197.282 0.498 50 0 ACAAHN O=C1NCCC[C@H]1N1CCCCC1 75403505 169386364 /nfs/dbraw/zinc/38/63/64/169386364.db2.gz SAQUDTWVZQIELT-SECBINFHSA-N 0 3 182.267 0.751 50 0 ACAAHN O=C1NCC[C@@]12CCCCN2 104453915 169386491 /nfs/dbraw/zinc/38/64/91/169386491.db2.gz KWKQMOUOQABFCZ-QMMMGPOBSA-N 0 3 154.213 0.019 50 0 ACAAHN O=C1NC[C@@]2(CN3CCC2CC3)O1 7403 169386959 /nfs/dbraw/zinc/38/69/59/169386959.db2.gz TYAGAVRSOFABFO-VIFPVBQESA-N 0 3 182.223 0.191 50 0 in-vitro ACAAHN O=C1NCC[C@]12CCCCN2 104453917 169387092 /nfs/dbraw/zinc/38/70/92/169387092.db2.gz KWKQMOUOQABFCZ-MRVPVSSYSA-N 0 3 154.213 0.019 50 0 ACAAHN O=C1NCC(C(F)(F)F)C(=O)N1 2584295 169387359 /nfs/dbraw/zinc/38/73/59/169387359.db2.gz ACYJXCFDMOGNSM-REOHCLBHSA-N 0 3 182.101 0.004 50 0 ACAAHN O=C1NCC(C(F)(F)F)C(=O)N1 3875247 169387646 /nfs/dbraw/zinc/38/76/46/169387646.db2.gz ACYJXCFDMOGNSM-UWTATZPHSA-N 0 3 182.101 0.004 50 0 ACAAHN O=C1NC[C@]2(CN3CCC2CC3)O1 13834389 169387845 /nfs/dbraw/zinc/38/78/45/169387845.db2.gz TYAGAVRSOFABFO-SECBINFHSA-N 0 3 182.223 0.191 50 0 in-vitro ACAAHN OCCCNCc1ccccn1 1692503 169425569 /nfs/dbraw/zinc/42/55/69/169425569.db2.gz UTTDICFUEAFWJV-UHFFFAOYSA-N 0 3 166.224 0.554 50 0 in-vitro ACAAHN OCCCN1CCC1 79064812 169425952 /nfs/dbraw/zinc/42/59/52/169425952.db2.gz FUEPSWDWSHCZHJ-UHFFFAOYSA-N 0 3 115.176 0.075 50 0 in-vitro ACAAHN c1cc2c(cn1)OCCNC2 23670862 169473736 /nfs/dbraw/zinc/47/37/36/169473736.db2.gz QAJQDCAYPDQVRO-UHFFFAOYSA-N 0 3 150.181 0.564 50 0 ACAAHN CC(=O)OCCN(C)C 1683612 171000338 /nfs/dbraw/zinc/00/03/38/171000338.db2.gz GOLSFPMYASLXJC-UHFFFAOYSA-N 0 3 131.175 0.111 50 0 ACAAHN c1cncc(C2=NCCN2)c1 1675069 171000551 /nfs/dbraw/zinc/00/05/51/171000551.db2.gz MBRFGGHJIHPHGK-UHFFFAOYSA-N 0 3 147.181 0.431 50 0 ACAAHN CCN(CC)CC(C)=O 1690948 171000898 /nfs/dbraw/zinc/00/08/98/171000898.db2.gz GDXMMBDEMOUTNS-UHFFFAOYSA-N 0 3 129.203 0.917 50 0 in-vitro ACAAHN CC1(C)COCN1 1850141 171002563 /nfs/dbraw/zinc/00/25/63/171002563.db2.gz GUQMDNQYMMRJPY-UHFFFAOYSA-N 0 3 101.149 0.342 50 0 ACAAHN Cc1ccnc(N)c1N 1767816 171002932 /nfs/dbraw/zinc/00/29/32/171002932.db2.gz RWGGFJXJRPCCGD-UHFFFAOYSA-N 0 3 123.159 0.554 50 0 in-vitro ACAAHN COC(=O)[C@@H]1CCCN(C)C1 2039311 171003996 /nfs/dbraw/zinc/00/39/96/171003996.db2.gz LLEOWWWENNCINW-SSDOTTSWSA-N 0 3 157.213 0.501 50 0 biogenic,investigational ACAAHN COC(=O)[C@H]1CCCN(C)C1 2039313 171004166 /nfs/dbraw/zinc/00/41/66/171004166.db2.gz LLEOWWWENNCINW-ZETCQYMHSA-N 0 3 157.213 0.501 50 0 investigational ACAAHN NC(=S)NCCN1CCCCC1 2545184 171006722 /nfs/dbraw/zinc/00/67/22/171006722.db2.gz ANIWOJALUCBCGB-UHFFFAOYSA-N 0 3 187.312 0.306 50 0 ACAAHN NCc1ccc2c(n1)NCCC2 2527505 171006754 /nfs/dbraw/zinc/00/67/54/171006754.db2.gz XPEHODLGQDPVTB-UHFFFAOYSA-N 0 3 163.224 0.898 50 0 ACAAHN COC(=O)[C@H]1CN2CCC1CC2 2572336 171007891 /nfs/dbraw/zinc/00/78/91/171007891.db2.gz RSOWDTALVBLZPE-QMMMGPOBSA-N 0 3 169.224 0.501 50 0 in-vitro ACAAHN c1cc(C2=NCCN2)ccn1 3190289 171009295 /nfs/dbraw/zinc/00/92/95/171009295.db2.gz MWJNDHSPXOXMIH-UHFFFAOYSA-N 0 3 147.181 0.431 50 0 in-vitro ACAAHN F[C@H]1CCCNC1 4264636 171011790 /nfs/dbraw/zinc/01/17/90/171011790.db2.gz YUKQZLBLVRAJSW-YFKPBYRVSA-N 0 3 103.140 0.708 50 0 in-vitro ACAAHN F[C@@H]1CCCNC1 4264639 171011945 /nfs/dbraw/zinc/01/19/45/171011945.db2.gz YUKQZLBLVRAJSW-RXMQYKEDSA-N 0 3 103.140 0.708 50 0 in-vitro ACAAHN N=C1NCn2c(nc3ccccc32)N1 5729216 171018275 /nfs/dbraw/zinc/01/82/75/171018275.db2.gz GJRGAHXIMACQSZ-UHFFFAOYSA-N 0 3 187.206 0.543 50 0 ACAAHN CN1CCC(O)(c2cccnc2)CC1 6273989 171019999 /nfs/dbraw/zinc/01/99/99/171019999.db2.gz GHHFIXSVTXTKTH-UHFFFAOYSA-N 0 3 192.262 0.995 50 0 ACAAHN NCc1ccc2c(c1)NC(=O)CO2 36258774 171021466 /nfs/dbraw/zinc/02/14/66/171021466.db2.gz QJJYZZOVAXLABA-UHFFFAOYSA-N 0 3 178.191 0.476 50 0 in-vitro ACAAHN CCCN(CCC)C(=O)CN 11957268 171024788 /nfs/dbraw/zinc/02/47/88/171024788.db2.gz XSCWTEXRVXWWNI-UHFFFAOYSA-N 0 3 158.245 0.594 50 0 in-vitro ACAAHN CC1(C)COCCN1 11950119 171024958 /nfs/dbraw/zinc/02/49/58/171024958.db2.gz HEYGLTRAXBZNAD-UHFFFAOYSA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN COc1ccccc1[C@@H](N)CO 12404645 171025743 /nfs/dbraw/zinc/02/57/43/171025743.db2.gz XOHKELIJPISIBB-QMMMGPOBSA-N 0 3 167.208 0.687 50 0 in-vitro ACAAHN NC(=O)c1ccc2c(c1)CNCC2 13518376 171027532 /nfs/dbraw/zinc/02/75/32/171027532.db2.gz DPCGMMLZFLMVGJ-UHFFFAOYSA-N 0 3 176.219 0.431 50 0 ACAAHN CN1CCC(NC(=O)C2CC2)CC1 16603136 171030102 /nfs/dbraw/zinc/03/01/02/171030102.db2.gz ZCBWCNANMIEFMZ-UHFFFAOYSA-N 0 3 182.267 0.607 50 0 ACAAHN CN1CCC(NC(=O)C2CCC2)CC1 16604963 171030254 /nfs/dbraw/zinc/03/02/54/171030254.db2.gz UIGGFUFSBHTMQZ-UHFFFAOYSA-N 0 3 196.294 0.997 50 0 ACAAHN Cc1ccnc(CN)c1 16124523 171030492 /nfs/dbraw/zinc/03/04/92/171030492.db2.gz QVDFBCYBLHPIOI-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN [O-]c1cccc(C2=[NH+]CCN2)c1 16123860 171030628 /nfs/dbraw/zinc/03/06/28/171030628.db2.gz YMULJMVKZKHEEH-UHFFFAOYSA-N 0 3 162.192 0.742 50 0 ACAAHN CN1CCC2(CC1)NC(=O)NC2=O 19230096 171033477 /nfs/dbraw/zinc/03/34/77/171033477.db2.gz ZGSNEAYELPMHGT-UHFFFAOYSA-N 0 3 183.211 0.131 50 0 in-vitro ACAAHN C[NH+]1CCC2(CC1)NC(=O)[N-]C2=O 19230096 171033478 /nfs/dbraw/zinc/03/34/78/171033478.db2.gz ZGSNEAYELPMHGT-UHFFFAOYSA-N 0 3 183.211 0.131 50 0 in-vitro ACAAHN NCc1ccc2nonc2c1 19087889 171033765 /nfs/dbraw/zinc/03/37/65/171033765.db2.gz SJBQXDAJQLKGKC-UHFFFAOYSA-N 0 3 149.153 0.682 50 0 in-vitro ACAAHN CN(C)C(=O)C1(N)CCCCC1 19484382 171034276 /nfs/dbraw/zinc/03/42/76/171034276.db2.gz GBQZIWLYKBNXBX-UHFFFAOYSA-N 0 3 170.256 0.736 50 0 in-vitro ACAAHN CCCN(CCC)C(=O)CNC 19424177 171034403 /nfs/dbraw/zinc/03/44/03/171034403.db2.gz NJCFYJXPDSCLAK-UHFFFAOYSA-N 0 3 172.272 0.854 50 0 ACAAHN NCC(=O)N1CCCCCC1 19432716 171034409 /nfs/dbraw/zinc/03/44/09/171034409.db2.gz SMKSFQOKWFVPPK-UHFFFAOYSA-N 0 3 156.229 0.348 50 0 ACAAHN CCCN(CCC)C(=O)[C@@H](C)N 19432702 171034639 /nfs/dbraw/zinc/03/46/39/171034639.db2.gz AZHUMSKXUDUMAU-MRVPVSSYSA-N 0 3 172.272 0.982 50 0 ACAAHN CC(C)CC(=O)N1CCCNCC1 19679924 171035002 /nfs/dbraw/zinc/03/50/02/171035002.db2.gz AEBLYKSUJSUQLD-UHFFFAOYSA-N 0 3 184.283 0.854 50 0 in-vitro ACAAHN CN(C)CCOc1ccc(N)cn1 19754087 171035693 /nfs/dbraw/zinc/03/56/93/171035693.db2.gz GXXKHIYFTNGUKM-UHFFFAOYSA-N 0 3 181.239 0.604 50 0 in-vitro ACAAHN O=c1cc(C2CC[NH2+]CC2)[n-][nH]1 20213285 171038003 /nfs/dbraw/zinc/03/80/03/171038003.db2.gz ZEIPMWRDENQLAY-UHFFFAOYSA-N 0 3 167.212 0.582 50 0 in-vitro ACAAHN c1cnc2c(c1)CNCC2 20282822 171038977 /nfs/dbraw/zinc/03/89/77/171038977.db2.gz FPEAARFNXIWCTP-UHFFFAOYSA-N 0 3 134.182 0.727 50 0 in-vitro ACAAHN O=C1[N-]C(=O)[C@@]2(C[NH+]3CCC2CC3)N1 20442072 171039436 /nfs/dbraw/zinc/03/94/36/171039436.db2.gz IKRSGHMLOHITNH-VIFPVBQESA-N 0 3 195.222 0.131 50 0 in-vitro ACAAHN c1cnc2c(c1)CCNC2 20446506 171039520 /nfs/dbraw/zinc/03/95/20/171039520.db2.gz SRQJSMFCZYZSLB-UHFFFAOYSA-N 0 3 134.182 0.727 50 0 in-vitro ACAAHN O=C1[N-]C(=O)[C@]2(C[NH+]3CCC2CC3)N1 20442076 171039637 /nfs/dbraw/zinc/03/96/37/171039637.db2.gz IKRSGHMLOHITNH-SECBINFHSA-N 0 3 195.222 0.131 50 0 in-vitro ACAAHN c1cnc2c(c1)CNCCO2 23670977 171043476 /nfs/dbraw/zinc/04/34/76/171043476.db2.gz WLBFWQVBUBLMSS-UHFFFAOYSA-N 0 3 150.181 0.564 50 0 in-vitro ACAAHN c1cncc(OC2CNC2)c1 26007184 171044268 /nfs/dbraw/zinc/04/42/68/171044268.db2.gz QTFWLMMAUAFUMN-UHFFFAOYSA-N 0 3 150.181 0.432 50 0 in-vitro ACAAHN FC(F)(F)[C@@H]1CNCCN1 30714945 171049024 /nfs/dbraw/zinc/04/90/24/171049024.db2.gz YNEJOOCZWXGXDU-BYPYZUCNSA-N 0 3 154.135 0.110 50 0 in-vitro ACAAHN c1c[nH]c([C@@H]2CCCN2)n1 32914832 171050757 /nfs/dbraw/zinc/05/07/57/171050757.db2.gz JUJYNCPRVMVRCV-LURJTMIESA-N 0 3 137.186 0.834 50 0 in-vitro ACAAHN CN1CCC(c2nnc(N)o2)CC1 33414666 171050933 /nfs/dbraw/zinc/05/09/33/171050933.db2.gz LIJNHHNZLNRFDS-UHFFFAOYSA-N 0 3 182.227 0.461 50 0 ACAAHN COC(=O)[C@@H]1CCN(C)C1 34085380 171053008 /nfs/dbraw/zinc/05/30/08/171053008.db2.gz ZWWOGQHZGYEOFM-ZCFIWIBFSA-N 0 3 143.186 0.111 50 0 ACAAHN COC(=O)[C@H]1CCN(C)C1 34085378 171053036 /nfs/dbraw/zinc/05/30/36/171053036.db2.gz ZWWOGQHZGYEOFM-LURJTMIESA-N 0 3 143.186 0.111 50 0 ACAAHN COC1=CCCN(C)C1 34227156 171053691 /nfs/dbraw/zinc/05/36/91/171053691.db2.gz ZVLYIVWDEAHCOQ-UHFFFAOYSA-N 0 3 127.187 0.852 50 0 in-vitro ACAAHN CN(C)c1nc2c(s1)CNCC2 34433904 171055653 /nfs/dbraw/zinc/05/56/53/171055653.db2.gz IJZOLPKKYVQWTF-UHFFFAOYSA-N 0 3 183.280 0.855 50 0 ACAAHN C[S@@](=O)c1ccc(CN)cc1 35287562 171058863 /nfs/dbraw/zinc/05/88/63/171058863.db2.gz OVDPJXUHQXPHIX-NSHDSACASA-N 0 3 169.249 0.883 50 0 in-vitro ACAAHN COc1ccccc1[C@@H](N)CN 35677087 171059240 /nfs/dbraw/zinc/05/92/40/171059240.db2.gz XUBNIEXLYZKEQM-QMMMGPOBSA-N 0 3 166.224 0.654 50 0 in-vitro ACAAHN CC(C)(C)[C@@H](N)C(=O)N1CCCC1 35931798 171060258 /nfs/dbraw/zinc/06/02/58/171060258.db2.gz QYYWFIOBVXLDLZ-QMMMGPOBSA-N 0 3 184.283 0.982 50 0 ACAAHN Cc1ccccc1[C@@H](N)CO 36949475 171062101 /nfs/dbraw/zinc/06/21/01/171062101.db2.gz WBOFHSAPFDGCGW-VIFPVBQESA-N 0 3 151.209 0.987 50 0 in-vitro ACAAHN Cc1ccccc1[C@H](N)CO 36949474 171062195 /nfs/dbraw/zinc/06/21/95/171062195.db2.gz WBOFHSAPFDGCGW-SECBINFHSA-N 0 3 151.209 0.987 50 0 in-vitro ACAAHN Cn1nccc1CNC1CC1 36901018 171062372 /nfs/dbraw/zinc/06/23/72/171062372.db2.gz UKMYNLANZAIDSJ-UHFFFAOYSA-N 0 3 151.213 0.672 50 0 ACAAHN CN1CCC(N2CCC(=O)CC2)CC1 37267444 171063002 /nfs/dbraw/zinc/06/30/02/171063002.db2.gz ZVOXFJQPAJRFJR-UHFFFAOYSA-N 0 3 196.294 0.746 50 0 ACAAHN CN(C)C(=O)C1(N)CCCC1 37479416 171064918 /nfs/dbraw/zinc/06/49/18/171064918.db2.gz NVSZYUBCASULGA-UHFFFAOYSA-N 0 3 156.229 0.346 50 0 in-vitro ACAAHN CCN(CC)CC(OC)OC 78676546 171068789 /nfs/dbraw/zinc/06/87/89/171068789.db2.gz XAWREZAJTBLKDR-UHFFFAOYSA-N 0 3 161.245 0.947 50 0 ACAAHN OC1(c2ccccc2)CNC1 38915951 171070795 /nfs/dbraw/zinc/07/07/95/171070795.db2.gz BCCJGJCXMIOABO-UHFFFAOYSA-N 0 3 149.193 0.477 50 0 in-vitro ACAAHN NC1CN(C(=O)c2ccccc2)C1 39139461 171077151 /nfs/dbraw/zinc/07/71/51/171077151.db2.gz UMVRSUKQZOUCCV-UHFFFAOYSA-N 0 3 176.219 0.470 50 0 ACAAHN C1CNCC2(C1)OCCO2 39220129 171077748 /nfs/dbraw/zinc/07/77/48/171077748.db2.gz FZWPOVPBHOSLFN-UHFFFAOYSA-N 0 3 143.186 0.113 50 0 ACAAHN C1COC2(CC2)CN1 40443003 171080453 /nfs/dbraw/zinc/08/04/53/171080453.db2.gz ZKRNFYHDRLBLJL-UHFFFAOYSA-N 0 3 113.160 0.139 50 0 in-vitro ACAAHN [NH3+]C1CCN(CCCC(=O)[O-])CC1 42429938 171085608 /nfs/dbraw/zinc/08/56/08/171085608.db2.gz DDXKCIQHQCEUAR-UHFFFAOYSA-N 0 3 186.255 0.274 50 0 in-vitro ACAAHN O=C(OC1CNC1)C1CCC1 42769253 171086302 /nfs/dbraw/zinc/08/63/02/171086302.db2.gz VIKHMUWNQWOUFE-UHFFFAOYSA-N 0 3 155.197 0.302 50 0 ACAAHN O=C(OC1CNC1)c1ccccc1 42769414 171086309 /nfs/dbraw/zinc/08/63/09/171086309.db2.gz FEMYWVLACJWVNI-UHFFFAOYSA-N 0 3 177.203 0.815 50 0 ACAAHN CN1CCC(F)(CO)CC1 42689496 171086409 /nfs/dbraw/zinc/08/64/09/171086409.db2.gz ZACQKYSISKMVCF-UHFFFAOYSA-N 0 3 147.193 0.413 50 0 in-vitro ACAAHN NC1(c2cncnc2)CC1 82410906 171086420 /nfs/dbraw/zinc/08/64/20/171086420.db2.gz SESTUDCSHJWAMX-UHFFFAOYSA-N 0 3 135.170 0.424 50 0 ACAAHN O=C(OC1CNC1)c1ccco1 42768428 171086609 /nfs/dbraw/zinc/08/66/09/171086609.db2.gz QBTRJFZEMREZSV-UHFFFAOYSA-N 0 3 167.164 0.408 50 0 ACAAHN O=C(OC1CNC1)c1ccncc1 42768291 171086629 /nfs/dbraw/zinc/08/66/29/171086629.db2.gz NIIFNRIHAPJAAH-UHFFFAOYSA-N 0 3 178.191 0.210 50 0 ACAAHN O=C(OC1CNC1)c1cccnc1 42769474 171086740 /nfs/dbraw/zinc/08/67/40/171086740.db2.gz IWVNWZMZZFXPEI-UHFFFAOYSA-N 0 3 178.191 0.210 50 0 ACAAHN O=C(OC1CNC1)C1CCCC1 42769338 171086906 /nfs/dbraw/zinc/08/69/06/171086906.db2.gz VEAXGKRNRSXBSC-UHFFFAOYSA-N 0 3 169.224 0.692 50 0 ACAAHN CN(C)CCOc1cc(N)ccn1 43569627 171088415 /nfs/dbraw/zinc/08/84/15/171088415.db2.gz VINYJNGGVYOFMO-UHFFFAOYSA-N 0 3 181.239 0.604 50 0 in-vitro ACAAHN CN(C)c1ncc(CN)cn1 44398266 171090729 /nfs/dbraw/zinc/09/07/29/171090729.db2.gz UNESATFQYMYWAM-UHFFFAOYSA-N 0 3 152.201 0.001 50 0 in-vitro ACAAHN NCC1(F)CCOCC1 45328641 171092406 /nfs/dbraw/zinc/09/24/06/171092406.db2.gz OFAYDVVDQZEUIY-UHFFFAOYSA-N 0 3 133.166 0.464 50 0 in-vitro ACAAHN NC1(c2cnccn2)CC1 54404889 171099042 /nfs/dbraw/zinc/09/90/42/171099042.db2.gz KMEKESGKPAVRFO-UHFFFAOYSA-N 0 3 135.170 0.424 50 0 in-vitro ACAAHN CN(C)c1nccc(CN)n1 54791123 171099497 /nfs/dbraw/zinc/09/94/97/171099497.db2.gz XOJJJWYQJNYAKD-UHFFFAOYSA-N 0 3 152.201 0.001 50 0 in-vitro ACAAHN c1c(N2CCNCC2)n[nH]c1C1CC1 62669873 171102963 /nfs/dbraw/zinc/10/29/63/171102963.db2.gz BEIZNDOIXVPSTJ-UHFFFAOYSA-N 0 3 192.266 0.697 50 0 ACAAHN CC(C)OC(=O)C1=CCCNC1 66323233 171104911 /nfs/dbraw/zinc/10/49/11/171104911.db2.gz NJGHRCVFTHLOEF-UHFFFAOYSA-N 0 3 169.224 0.858 50 0 ACAAHN CN1CCC(n2cc(N)cn2)CC1 66351593 171105070 /nfs/dbraw/zinc/10/50/70/171105070.db2.gz XSXZKGLWPRJOMM-UHFFFAOYSA-N 0 3 180.255 0.732 50 0 in-vitro ACAAHN NCC1=NCc2ccccc2N1 68577346 171105114 /nfs/dbraw/zinc/10/51/14/171105114.db2.gz KETBIVJIBGPTFH-UHFFFAOYSA-N 0 3 161.208 0.779 50 0 in-vitro ACAAHN NC1(c2ccccc2)COC1 67802745 171105311 /nfs/dbraw/zinc/10/53/11/171105311.db2.gz XISUWHJCLGQGMS-UHFFFAOYSA-N 0 3 149.193 0.871 50 0 in-vitro ACAAHN Cc1ccnc(C(C)(C)N)n1 70948630 171106437 /nfs/dbraw/zinc/10/64/37/171106437.db2.gz WTCZOIZYRADADN-UHFFFAOYSA-N 0 3 151.213 0.979 50 0 ACAAHN c1cnc([C@@H]2CCCN2)nc1 70947350 171106511 /nfs/dbraw/zinc/10/65/11/171106511.db2.gz ZSWGTTPYUUGGDI-ZETCQYMHSA-N 0 3 149.197 0.901 50 0 ACAAHN NCc1ccc2c(c1)C(=O)NCC2 70531821 171106663 /nfs/dbraw/zinc/10/66/63/171106663.db2.gz ATJDZCZAGYKBTH-UHFFFAOYSA-N 0 3 176.219 0.431 50 0 in-vitro ACAAHN c1cnc([C@H]2CCCN2)nc1 70947353 171106757 /nfs/dbraw/zinc/10/67/57/171106757.db2.gz ZSWGTTPYUUGGDI-SSDOTTSWSA-N 0 3 149.197 0.901 50 0 ACAAHN Cc1ccnc(C(=N)N)c1 71186669 171106832 /nfs/dbraw/zinc/10/68/32/171106832.db2.gz JNGHVHPSJHSBSD-UHFFFAOYSA-N 0 3 135.170 0.674 50 0 in-vitro ACAAHN C[C@H]1CN=C(N2CCNCC2)S1 71373265 171107305 /nfs/dbraw/zinc/10/73/05/171107305.db2.gz BRIRJMBKAISUEE-ZETCQYMHSA-N 0 3 185.296 0.383 50 0 in-vitro ACAAHN C[C@@H]1CN=C(N2CCNCC2)S1 71373263 171107392 /nfs/dbraw/zinc/10/73/92/171107392.db2.gz BRIRJMBKAISUEE-SSDOTTSWSA-N 0 3 185.296 0.383 50 0 in-vitro ACAAHN NCc1ccc2c(c1)CCS2(=O)=O 74941824 171111401 /nfs/dbraw/zinc/11/14/01/171111401.db2.gz OSAIUDXHCRAOCQ-UHFFFAOYSA-N 0 3 197.259 0.475 50 0 in-vitro ACAAHN OCC1(CO)CN(C2CCCC2)C1 75172902 171111869 /nfs/dbraw/zinc/11/18/69/171111869.db2.gz PSKOXKVJYXNPAP-UHFFFAOYSA-N 0 3 185.267 0.216 50 0 ACAAHN NCc1ccc2c(c1)C(=O)NC2 77011520 171119414 /nfs/dbraw/zinc/11/94/14/171119414.db2.gz SWVACKJYWYOGRE-UHFFFAOYSA-N 0 3 162.192 0.389 50 0 ACAAHN N=C1N[C@H]2C(=O)CC=C[C@@H]2S1 77024649 171120049 /nfs/dbraw/zinc/12/00/49/171120049.db2.gz OZBKGPDWLSYQHW-WDSKDSINSA-N 0 3 168.221 0.314 50 0 ACAAHN N=C1N[C@@H]2C(=O)CC=C[C@@H]2S1 77024640 171120166 /nfs/dbraw/zinc/12/01/66/171120166.db2.gz OZBKGPDWLSYQHW-NTSWFWBYSA-N 0 3 168.221 0.314 50 0 ACAAHN N=C1N[C@H]2C(=O)CC=C[C@H]2S1 77024643 171120222 /nfs/dbraw/zinc/12/02/22/171120222.db2.gz OZBKGPDWLSYQHW-RITPCOANSA-N 0 3 168.221 0.314 50 0 ACAAHN N=C1N[C@@H]2C(=O)CC=C[C@H]2S1 77024631 171120317 /nfs/dbraw/zinc/12/03/17/171120317.db2.gz OZBKGPDWLSYQHW-PHDIDXHHSA-N 0 3 168.221 0.314 50 0 ACAAHN C1COC2(CCOCC2)CN1 78870059 171121383 /nfs/dbraw/zinc/12/13/83/171121383.db2.gz NUVBZLOENHPIPQ-UHFFFAOYSA-N 0 3 157.213 0.155 50 0 in-vitro ACAAHN C1COC2(CCSCC2)CN1 82399584 171122514 /nfs/dbraw/zinc/12/25/14/171122514.db2.gz BWKXRYNEVKTEOW-UHFFFAOYSA-N 0 3 173.281 0.872 50 0 ACAAHN NC1(c2cccnn2)CC1 82410905 171123342 /nfs/dbraw/zinc/12/33/42/171123342.db2.gz KFOFUZRBPHPFIM-UHFFFAOYSA-N 0 3 135.170 0.424 50 0 in-vitro ACAAHN NC1(c2ncc[nH]2)CC1 82835754 171125030 /nfs/dbraw/zinc/12/50/30/171125030.db2.gz CTVUAEFLSLBYRO-UHFFFAOYSA-N 0 3 123.159 0.358 50 0 ACAAHN NCC1Oc2ccccc2O1 82847276 171125257 /nfs/dbraw/zinc/12/52/57/171125257.db2.gz NYGUTNGOSYLYKD-UHFFFAOYSA-N 0 3 151.165 0.743 50 0 in-vitro ACAAHN NC1(Cc2ccccc2)COC1 82850705 171125728 /nfs/dbraw/zinc/12/57/28/171125728.db2.gz AWABWIXMINBEBT-UHFFFAOYSA-N 0 3 163.220 0.957 50 0 in-vitro ACAAHN NCc1ccc2c(c1)S(=O)(=O)CC2 82910416 171127884 /nfs/dbraw/zinc/12/78/84/171127884.db2.gz ILRFVMUJNYMFHT-UHFFFAOYSA-N 0 3 197.259 0.475 50 0 ACAAHN OC1(c2ccc(F)cc2)CNC1 83119858 171128662 /nfs/dbraw/zinc/12/86/62/171128662.db2.gz BLMKGGIPWSRGMG-UHFFFAOYSA-N 0 3 167.183 0.617 50 0 ACAAHN NC1(c2nnc3n2CCCC3)CCC1 83278534 171129869 /nfs/dbraw/zinc/12/98/69/171129869.db2.gz MATMXHKMDSPCSZ-UHFFFAOYSA-N 0 3 192.266 0.952 50 0 in-vitro ACAAHN C1CNCSC1 88260496 171132892 /nfs/dbraw/zinc/13/28/92/171132892.db2.gz HOQOADCYROWGQA-UHFFFAOYSA-N 0 3 103.190 0.670 50 0 ACAAHN NC1(c2nc[nH]n2)CCC1 88049518 171133208 /nfs/dbraw/zinc/13/32/08/171133208.db2.gz BRNZLQVEWVJDIY-UHFFFAOYSA-N 0 3 138.174 0.143 50 0 in-vitro ACAAHN C1COC2(C1)CNC2 91302544 171134791 /nfs/dbraw/zinc/13/47/91/171134791.db2.gz NRPURYORSRHBCU-UHFFFAOYSA-N 0 3 113.160 0.139 50 0 in-vitro ACAAHN COc1ccccc1[C@@H]1CNCCN1 95067847 171135056 /nfs/dbraw/zinc/13/50/56/171135056.db2.gz XYMDIQVPOIVJPF-JTQLQIEISA-N 0 3 192.262 0.929 50 0 ACAAHN Oc1cccc([C@@H]2CNCCN2)c1 95067853 171135060 /nfs/dbraw/zinc/13/50/60/171135060.db2.gz DCIVTGUMDABITM-JTQLQIEISA-N 0 3 178.235 0.626 50 0 in-vitro ACAAHN Oc1cccc([C@H]2CNCCN2)c1 95067854 171135211 /nfs/dbraw/zinc/13/52/11/171135211.db2.gz DCIVTGUMDABITM-SNVBAGLBSA-N 0 3 178.235 0.626 50 0 in-vitro ACAAHN COC(=O)[C@H]1CCNC[C@H]1F 95616504 171136701 /nfs/dbraw/zinc/13/67/01/171136701.db2.gz CITOGGQERKZEIB-NTSWFWBYSA-N 0 3 161.176 0.107 50 0 ACAAHN COC(=O)[C@H]1CCNC[C@@H]1F 95616502 171136721 /nfs/dbraw/zinc/13/67/21/171136721.db2.gz CITOGGQERKZEIB-WDSKDSINSA-N 0 3 161.176 0.107 50 0 ACAAHN COC(=O)[C@@H]1CCNC[C@H]1F 95616503 171136805 /nfs/dbraw/zinc/13/68/05/171136805.db2.gz CITOGGQERKZEIB-PHDIDXHHSA-N 0 3 161.176 0.107 50 0 ACAAHN COC(=O)[C@@H]1CCNC[C@@H]1F 95616501 171136864 /nfs/dbraw/zinc/13/68/64/171136864.db2.gz CITOGGQERKZEIB-RITPCOANSA-N 0 3 161.176 0.107 50 0 ACAAHN F[C@@H]1CCNC[C@H]1F 95743218 171138554 /nfs/dbraw/zinc/13/85/54/171138554.db2.gz BQWQIGWFVSNAHY-RFZPGFLSSA-N 0 3 121.130 0.656 50 0 ACAAHN NCC1=CS(=O)(=O)c2ccccc21 96034632 171140909 /nfs/dbraw/zinc/14/09/09/171140909.db2.gz KFZNHCWCOTWDBJ-UHFFFAOYSA-N 0 3 195.243 0.774 50 0 in-vitro ACAAHN NCC1(F)CCC1 96028929 171141219 /nfs/dbraw/zinc/14/12/19/171141219.db2.gz RZWAZRQVBUSOLT-UHFFFAOYSA-N 0 3 103.140 0.837 50 0 in-vitro ACAAHN CC1(C)COC12CNC2 95937307 171141427 /nfs/dbraw/zinc/14/14/27/171141427.db2.gz GRFSDBYFYGZOCN-UHFFFAOYSA-N 0 3 127.187 0.385 50 0 in-vitro ACAAHN F[C@@H]1CNCC[C@H]1N1CCC1 98095803 171142384 /nfs/dbraw/zinc/14/23/84/171142384.db2.gz JYRRFTJTUNIUCA-HTQZYQBOSA-N 0 3 158.220 0.392 50 0 ACAAHN F[C@@H]1CNCC[C@@H]1N1CCC1 97757490 171142608 /nfs/dbraw/zinc/14/26/08/171142608.db2.gz JYRRFTJTUNIUCA-SFYZADRCSA-N 0 3 158.220 0.392 50 0 ACAAHN CN1CCC(n2ccc(N)n2)CC1 98209863 171143211 /nfs/dbraw/zinc/14/32/11/171143211.db2.gz HNNCKVWIQIKZBN-UHFFFAOYSA-N 0 3 180.255 0.732 50 0 in-vitro ACAAHN CN(C)CCOc1ccnc(CO)c1 40884202 171143789 /nfs/dbraw/zinc/14/37/89/171143789.db2.gz UODCYQXRNYPNSR-UHFFFAOYSA-N 0 3 196.250 0.514 50 0 ACAAHN Oc1c2c(nn3cnnc13)CCCC2 100213759 171144192 /nfs/dbraw/zinc/14/41/92/171144192.db2.gz YVQVQUDODUGPBS-UHFFFAOYSA-N 0 3 190.206 0.709 50 0 ACAAHN CN1CCC(N2CCOCC2)CC1 4996396 171159811 /nfs/dbraw/zinc/15/98/11/171159811.db2.gz SKAGMIKIHFHLJW-UHFFFAOYSA-N 0 3 184.283 0.413 50 0 ACAAHN CCOC(=O)CSC1=NCCN1 1605494 171163191 /nfs/dbraw/zinc/16/31/91/171163191.db2.gz VWZYRXANYAUJAL-UHFFFAOYSA-N 0 3 188.252 0.242 50 0 ACAAHN CC(C)(C)[C@@H](N)CS(C)(=O)=O 40543576 171166455 /nfs/dbraw/zinc/16/64/55/171166455.db2.gz RSTNZIZORIJWMF-LURJTMIESA-N 0 3 179.285 0.404 50 0 ACAAHN CN1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 82392154 171169388 /nfs/dbraw/zinc/16/93/88/171169388.db2.gz XJJWNQGYMTZXFS-MRVPVSSYSA-N 0 3 186.255 0.130 50 0 in-vitro ACAAHN CN1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 82392153 171169781 /nfs/dbraw/zinc/16/97/81/171169781.db2.gz XJJWNQGYMTZXFS-QMMMGPOBSA-N 0 3 186.255 0.130 50 0 in-vitro ACAAHN c1[nH]nc2c1CNCCC2 82410741 171172251 /nfs/dbraw/zinc/17/22/51/171172251.db2.gz AIUMEPRKJIXLOS-UHFFFAOYSA-N 0 3 137.186 0.446 50 0 ACAAHN BrC1=NO[C@@H]2CNC[C@H]12 253623238 171219556 /nfs/dbraw/zinc/21/95/56/171219556.db2.gz CVJNAACULBNUQZ-IUYQGCFVSA-N 0 3 191.028 0.313 50 0 ACAAHN BrC1=NO[C@H]2CNC[C@@H]12 253623236 171219587 /nfs/dbraw/zinc/21/95/87/171219587.db2.gz CVJNAACULBNUQZ-DMTCNVIQSA-N 0 3 191.028 0.313 50 0 ACAAHN BrC1=NO[C@@H]2CNC[C@@H]12 253623239 171219798 /nfs/dbraw/zinc/21/97/98/171219798.db2.gz CVJNAACULBNUQZ-QWWZWVQMSA-N 0 3 191.028 0.313 50 0 ACAAHN BrC1=NO[C@H]2CNC[C@H]12 253623237 171219876 /nfs/dbraw/zinc/21/98/76/171219876.db2.gz CVJNAACULBNUQZ-IMJSIDKUSA-N 0 3 191.028 0.313 50 0 ACAAHN COC[C@]1(N)COc2ccccc2C1 306195172 345084468 /nfs/dbraw/zinc/08/44/68/345084468.db2.gz HVTCHUZKMRUOCB-NSHDSACASA-N 0 3 193.246 0.965 50 0 ACAAHN COC(=O)c1cc(CN)n(C)c1C 307301670 345956665 /nfs/dbraw/zinc/95/66/65/345956665.db2.gz XWWRDWCLWKGQIR-UHFFFAOYSA-N 0 3 182.223 0.579 50 0 ACAAHN COC(=O)c1cc2n(n1)CCC[C@@H]2N 390828510 346573077 /nfs/dbraw/zinc/57/30/77/346573077.db2.gz RNLQAPWBLYSJOL-LURJTMIESA-N 0 3 195.222 0.463 50 0 ACAAHN c1cc2c(o1)CCNC2 19408305 351389612 /nfs/dbraw/zinc/38/96/12/351389612.db2.gz CNXFGNVBRLEVBD-UHFFFAOYSA-N 0 3 123.155 0.925 50 0 in-vitro ACAAHN C[C@@H]1COCC(C)(C)N1 36316809 351456623 /nfs/dbraw/zinc/45/66/23/351456623.db2.gz AGPVNWQUXQKCQJ-ZCFIWIBFSA-N 0 3 129.203 0.773 50 0 ACAAHN C[C@@](N)(CO)c1cccc(O)c1 38124574 351479576 /nfs/dbraw/zinc/47/95/76/351479576.db2.gz NDGQNHQZSMXHET-SECBINFHSA-N 0 3 167.208 0.558 50 0 in-vitro ACAAHN O[C@@H]1CCCC[C@@H]1[C@@H]1COCCN1 241383421 351827116 /nfs/dbraw/zinc/82/71/16/351827116.db2.gz MVFWFHRBUWLEME-KXUCPTDWSA-N 0 3 185.267 0.526 50 0 ACAAHN CCc1noc(COC2CNC2)n1 62809753 229147243 /nfs/dbraw/zinc/14/72/43/229147243.db2.gz YZFZAOKEXKZKGI-UHFFFAOYSA-N 0 3 183.211 0.120 50 0 ACAAHN O=C1CCN2CC[C@H]1C2 34179235 119098222 /nfs/dbraw/zinc/09/82/22/119098222.db2.gz SIDKXEOFEHVUSW-LURJTMIESA-N 0 3 125.171 0.281 50 0 in-vitro ACAAHN CN(C)[C@@H]1CCC/C=C\C(=O)NC1 43214861 325602710 /nfs/dbraw/zinc/60/27/10/325602710.db2.gz OSFRXVZCANLJKB-WILPJHFFSA-N 0 3 182.267 0.773 50 0 ACAAHN COC(CNC1CC1)OC 57340898 325603194 /nfs/dbraw/zinc/60/31/94/325603194.db2.gz VUOKSEMFKZRAOM-UHFFFAOYSA-N 0 3 145.202 0.357 50 0 ACAAHN CCOC[C@H]1CNCCO1 70621595 325605368 /nfs/dbraw/zinc/60/53/68/325605368.db2.gz VEZQVRHBUMPHHP-SSDOTTSWSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN CCOC[C@@H]1CNCCO1 70621594 325605373 /nfs/dbraw/zinc/60/53/73/325605373.db2.gz VEZQVRHBUMPHHP-ZETCQYMHSA-N 0 3 145.202 0.011 50 0 in-vitro ACAAHN CCNc1cc(C)nc(N)n1 84148482 325609110 /nfs/dbraw/zinc/60/91/10/325609110.db2.gz MHBOFFGOGSNRKL-UHFFFAOYSA-N 0 3 152.201 0.799 50 0 ACAAHN CC1(C)CNCCC(=O)C1 84234349 325609216 /nfs/dbraw/zinc/60/92/16/325609216.db2.gz IGJIOQMLMGKGHA-UHFFFAOYSA-N 0 3 141.214 0.965 50 0 in-vitro ACAAHN COC(=O)c1ccc2c(c1)[C@H](N)CO2 95636795 325612600 /nfs/dbraw/zinc/61/26/00/325612600.db2.gz DOVGWMYKEBIZCG-MRVPVSSYSA-N 0 3 193.202 0.865 50 0 ACAAHN COC(=O)c1ccc2c(c1)[C@@H](N)CO2 95636657 325612643 /nfs/dbraw/zinc/61/26/43/325612643.db2.gz DOVGWMYKEBIZCG-QMMMGPOBSA-N 0 3 193.202 0.865 50 0 ACAAHN C1CCOC2(CC1)CNC2 104541877 325617367 /nfs/dbraw/zinc/61/73/67/325617367.db2.gz DUXDWHNBAGIIRY-UHFFFAOYSA-N 0 3 141.214 0.919 50 0 in-vitro ACAAHN N=C(N)c1scc2c1OCCO2 238613354 325632964 /nfs/dbraw/zinc/63/29/64/325632964.db2.gz MVEYLSVCXGMWIR-UHFFFAOYSA-N 0 3 184.220 0.803 50 0 ACAAHN CC1CC(n2nnc3c2CNCC3)C1 307270887 325640604 /nfs/dbraw/zinc/64/06/04/325640604.db2.gz NJDWQVVJNUEOEY-UHFFFAOYSA-N 0 3 192.266 0.895 50 0 in-vitro ACAAHN CC(C)[C@H](N)C(=O)N1CCCC1 7335 342923633 /nfs/dbraw/zinc/92/36/33/342923633.db2.gz IHBAVXVTGLANPI-QMMMGPOBSA-N 0 3 170.256 0.592 50 0 in-vivo ACAAHN CCn1ccc(CNC)n1 34155 342924561 /nfs/dbraw/zinc/92/45/61/342924561.db2.gz BBWULNDJJUENCE-UHFFFAOYSA-N 0 3 139.202 0.622 50 0 in-vitro ACAAHN CCn1nccc1CNC 34156 342924677 /nfs/dbraw/zinc/92/46/77/342924677.db2.gz IPBXAQNEXLMXRW-UHFFFAOYSA-N 0 3 139.202 0.622 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1CCCCC1 112495 342926976 /nfs/dbraw/zinc/92/69/76/342926976.db2.gz WHBVSWNJAJECCU-ZETCQYMHSA-N 0 3 156.229 0.346 50 0 in-vitro ACAAHN Cc1ccc(CN)n1C 165949 342930876 /nfs/dbraw/zinc/93/08/76/342930876.db2.gz KMUHAJOXPNPERW-UHFFFAOYSA-N 0 3 124.187 0.792 50 0 in-vitro ACAAHN CC1(C)CNC(=O)CC(C)(C)N1 243136 342931969 /nfs/dbraw/zinc/93/19/69/342931969.db2.gz PKVUCJZQNJSHIH-UHFFFAOYSA-N 0 3 170.256 0.653 50 0 ACAAHN CC1(C)CN=C(N2CCNCC2)S1 333023 342933634 /nfs/dbraw/zinc/93/36/34/342933634.db2.gz BKUDSGWZPKYESY-UHFFFAOYSA-N 0 3 199.323 0.773 50 0 in-vitro ACAAHN Cc1c(CN)cnn1C 333395 342934146 /nfs/dbraw/zinc/93/41/46/342934146.db2.gz YMMVIBHFGRZKPK-UHFFFAOYSA-N 0 3 125.175 0.187 50 0 in-vitro ACAAHN CC[C@@H](CO)NCc1cccn1C 360295 342934780 /nfs/dbraw/zinc/93/47/80/342934780.db2.gz FFCNPHFRGAZNGS-VIFPVBQESA-N 0 3 182.267 0.886 50 0 ACAAHN CC[C@H](CO)NCc1cccn1C 360296 342934820 /nfs/dbraw/zinc/93/48/20/342934820.db2.gz FFCNPHFRGAZNGS-SECBINFHSA-N 0 3 182.267 0.886 50 0 ACAAHN C[C@H]1CNC[C@@H](C)O1 388171 342935708 /nfs/dbraw/zinc/93/57/08/342935708.db2.gz HNVIQLPOGUDBSU-OLQVQODUSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN CN(C)[C@@H]1CCCCNC1=O 388584 342936044 /nfs/dbraw/zinc/93/60/44/342936044.db2.gz CFZGIDYCUWFUJR-SSDOTTSWSA-N 0 3 156.229 0.217 50 0 biogenic ACAAHN CN(C)C[C@@H]1CCCC1=O 392594 342936714 /nfs/dbraw/zinc/93/67/14/342936714.db2.gz QCHXYCFAPIOFIY-ZETCQYMHSA-N 0 3 141.214 0.917 50 0 in-vitro ACAAHN C[NH+](C)Cc1ncccc1[O-] 404374 342938674 /nfs/dbraw/zinc/93/86/74/342938674.db2.gz NUMYETXZBQVFDX-UHFFFAOYSA-N 0 3 152.197 0.849 50 0 in-vitro ACAAHN CN(Cc1ccccc1)C[C@H](O)CO 405285 342938864 /nfs/dbraw/zinc/93/88/64/342938864.db2.gz HGPHYOVGIFFHJB-NSHDSACASA-N 0 3 195.262 0.472 50 0 in-vitro ACAAHN CN(Cc1ccccc1)C[C@@H](O)CO 405287 342938974 /nfs/dbraw/zinc/93/89/74/342938974.db2.gz HGPHYOVGIFFHJB-LLVKDONJSA-N 0 3 195.262 0.472 50 0 in-vitro ACAAHN CN(C)CCNC(=O)c1ccccn1 544974 342940768 /nfs/dbraw/zinc/94/07/68/342940768.db2.gz IKTMLCHVAZTPSB-UHFFFAOYSA-N 0 3 193.250 0.373 50 0 ACAAHN CN1CCC(n2nccc2N)CC1 801647 342941094 /nfs/dbraw/zinc/94/10/94/342941094.db2.gz QCNNKYQIYTZXJX-UHFFFAOYSA-N 0 3 180.255 0.732 50 0 in-vitro ACAAHN CNCC(=O)C(C)(C)C 1296172 342944008 /nfs/dbraw/zinc/94/40/08/342944008.db2.gz LNRRSAKKUZXZDX-UHFFFAOYSA-N 0 3 129.203 0.821 50 0 ACAAHN CN1CC=C(N2CCOCC2)CC1 1401405 342944880 /nfs/dbraw/zinc/94/48/80/342944880.db2.gz DCFOWKDNANGCTA-UHFFFAOYSA-N 0 3 182.267 0.538 50 0 ACAAHN CCSC1=NCCN1 1605496 342951725 /nfs/dbraw/zinc/95/17/25/342951725.db2.gz CSYAQCWITOMLMK-UHFFFAOYSA-N 0 3 130.216 0.699 50 0 ACAAHN COc1ccccc1CNCCO 1621681 342952642 /nfs/dbraw/zinc/95/26/42/342952642.db2.gz AGPIPNWQAIQDNS-UHFFFAOYSA-N 0 3 181.235 0.777 50 0 in-vitro ACAAHN C[C@H]1COC[C@@H](C)N1 1646614 342954086 /nfs/dbraw/zinc/95/40/86/342954086.db2.gz MDKHWJFKHDRFFZ-OLQVQODUSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN Cc1cccc(CN)n1 1690010 342959038 /nfs/dbraw/zinc/95/90/38/342959038.db2.gz HXFYXLLVIVSPLT-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN CN1C[C@@H]2CC[C@H](C1)C2=O 1706469 342960943 /nfs/dbraw/zinc/96/09/43/342960943.db2.gz PWDMSFNAQAQMBT-KNVOCYPGSA-N 0 3 139.198 0.527 50 0 in-vitro ACAAHN Cc1cnc(CN)cn1 2243903 342971275 /nfs/dbraw/zinc/97/12/75/342971275.db2.gz MPBCUCGKHDEUDD-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN CC[C@H](C)N[C@@H]1CCS(=O)(=O)C1 2458649 342972136 /nfs/dbraw/zinc/97/21/36/342972136.db2.gz IYMHRCANDIVXEC-JGVFFNPUSA-N 0 3 191.296 0.562 50 0 ACAAHN Cc1cc(N)n(CCN(C)C)n1 2511077 342973232 /nfs/dbraw/zinc/97/32/32/342973232.db2.gz RSFHAOJRAMLILZ-UHFFFAOYSA-N 0 3 168.244 0.335 50 0 ACAAHN Cc1ccc(S(=O)(=O)CCN)cc1 2513175 342973275 /nfs/dbraw/zinc/97/32/75/342973275.db2.gz CQTYBCCVEBZJEX-UHFFFAOYSA-N 0 3 199.275 0.727 50 0 in-vitro ACAAHN C[C@H](N)c1ccnn1C 2537539 342975395 /nfs/dbraw/zinc/97/53/95/342975395.db2.gz RRQYXOXCBVYWMU-YFKPBYRVSA-N 0 3 125.175 0.440 50 0 ACAAHN Cc1ccc(CNCCO)o1 2522939 342974386 /nfs/dbraw/zinc/97/43/86/342974386.db2.gz HIZNEGARRMKWNB-UHFFFAOYSA-N 0 3 155.197 0.670 50 0 in-vitro ACAAHN CCCCNc1nc(N)nc(N)n1 2527927 342974648 /nfs/dbraw/zinc/97/46/48/342974648.db2.gz CVKGSDYWCFQOKU-UHFFFAOYSA-N 0 3 182.231 0.248 50 0 in-vitro ACAAHN CCn1nccc1[C@H](C)N 2537540 342975510 /nfs/dbraw/zinc/97/55/10/342975510.db2.gz PRSOTDKUNIQGKW-LURJTMIESA-N 0 3 139.202 0.923 50 0 ACAAHN C[C@H]1CC(=O)CCN1 2553963 342976074 /nfs/dbraw/zinc/97/60/74/342976074.db2.gz OFVHMZSKMQPCKB-YFKPBYRVSA-N 0 3 113.160 0.327 50 0 in-vitro ACAAHN CCn1ccc(CN)n1 2559429 342976430 /nfs/dbraw/zinc/97/64/30/342976430.db2.gz LLUVLTBWVXCDQN-UHFFFAOYSA-N 0 3 125.175 0.362 50 0 in-vitro ACAAHN CC(C)[C@H](N)C(=O)NC(C)(C)C 2561140 342976919 /nfs/dbraw/zinc/97/69/19/342976919.db2.gz SIZVNUMWTAXYAR-ZETCQYMHSA-N 0 3 172.272 0.884 50 0 in-vitro ACAAHN CNC(=O)[C@@H](N)C(C)(C)C 2568180 342977667 /nfs/dbraw/zinc/97/76/67/342977667.db2.gz BPKJNEIOHOEWLO-RXMQYKEDSA-N 0 3 144.218 0.106 50 0 in-vivo ACAAHN CCn1cc(CNC)c(C)n1 2576727 342978372 /nfs/dbraw/zinc/97/83/72/342978372.db2.gz UBCBUBZNNWRDQG-UHFFFAOYSA-N 0 3 153.229 0.931 50 0 in-vitro ACAAHN CCn1ncc(CN)c1C 2578430 342978448 /nfs/dbraw/zinc/97/84/48/342978448.db2.gz WYHPBQDJDVJZBQ-UHFFFAOYSA-N 0 3 139.202 0.670 50 0 ACAAHN CCn1cc(CN)c(C)n1 2576725 342978458 /nfs/dbraw/zinc/97/84/58/342978458.db2.gz RGMVBQDEJONUNA-UHFFFAOYSA-N 0 3 139.202 0.670 50 0 in-vitro ACAAHN CCn1cc(CN)cn1 2578431 342978507 /nfs/dbraw/zinc/97/85/07/342978507.db2.gz MIAQYVFWXDEYAK-UHFFFAOYSA-N 0 3 125.175 0.362 50 0 in-vitro ACAAHN Cc1cc(N)ncc1N 2585535 342979271 /nfs/dbraw/zinc/97/92/71/342979271.db2.gz HSWAACWBNMVEEW-UHFFFAOYSA-N 0 3 123.159 0.554 50 0 in-vitro ACAAHN Cc1nc(N)ccc1N 2585528 342979286 /nfs/dbraw/zinc/97/92/86/342979286.db2.gz BPOAAORKNIRNMF-UHFFFAOYSA-N 0 3 123.159 0.554 50 0 ACAAHN CCCNC(=O)NCCN(C)C 2668861 342979388 /nfs/dbraw/zinc/97/93/88/342979388.db2.gz VZEDQHVLNFTYJN-UHFFFAOYSA-N 0 3 173.260 0.257 50 0 ACAAHN CC[C@@H]1CO[C@H](C)CN1 2650221 342979450 /nfs/dbraw/zinc/97/94/50/342979450.db2.gz MNGOCGNQLBTUAX-RNFRBKRXSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC[C@H]1CO[C@@H](C)CN1 2650218 342979484 /nfs/dbraw/zinc/97/94/84/342979484.db2.gz MNGOCGNQLBTUAX-BQBZGAKWSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CCn1ccc([C@@H](C)N)n1 2732029 342979512 /nfs/dbraw/zinc/97/95/12/342979512.db2.gz CUFUZDIZPDUDPV-ZCFIWIBFSA-N 0 3 139.202 0.923 50 0 in-vitro ACAAHN CCCCNC(=O)NCCN(C)C 2668862 342979595 /nfs/dbraw/zinc/97/95/95/342979595.db2.gz VLFSUUBWJQWJKY-UHFFFAOYSA-N 0 3 187.287 0.647 50 0 ACAAHN CC[C@H]1CO[C@H](C)CN1 2650220 342979679 /nfs/dbraw/zinc/97/96/79/342979679.db2.gz MNGOCGNQLBTUAX-RQJHMYQMSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CN(CCO)C[C@@H](O)c1ccccc1 2617493 342979684 /nfs/dbraw/zinc/97/96/84/342979684.db2.gz DTYODHRLIDBIOC-LLVKDONJSA-N 0 3 195.262 0.644 50 0 ACAAHN CN(CCO)C[C@H](O)c1ccccc1 2617491 342979707 /nfs/dbraw/zinc/97/97/07/342979707.db2.gz DTYODHRLIDBIOC-NSHDSACASA-N 0 3 195.262 0.644 50 0 ACAAHN CCn1nc(C)c(CN)c1C 2755764 342979888 /nfs/dbraw/zinc/97/98/88/342979888.db2.gz YTTHMHICPSKVKX-UHFFFAOYSA-N 0 3 153.229 0.979 50 0 in-vitro ACAAHN C[C@H]1CC(=O)[C@H](C)CN1 3099910 342980593 /nfs/dbraw/zinc/98/05/93/342980593.db2.gz KZAGJHDAWXVDQX-RITPCOANSA-N 0 3 127.187 0.573 50 0 ACAAHN C[C@H]1CC(=O)[C@@H](C)CN1 3099909 342980834 /nfs/dbraw/zinc/98/08/34/342980834.db2.gz KZAGJHDAWXVDQX-WDSKDSINSA-N 0 3 127.187 0.573 50 0 ACAAHN CN(C)C[C@H](O)COCc1ccco1 3126368 342981145 /nfs/dbraw/zinc/98/11/45/342981145.db2.gz SMBXJZFFUCGIIS-VIFPVBQESA-N 0 3 199.250 0.719 50 0 in-vitro ACAAHN CCCCN[C@H]1CCS(=O)(=O)C1 3163113 342981513 /nfs/dbraw/zinc/98/15/13/342981513.db2.gz DROVFJSAGGLUJN-QMMMGPOBSA-N 0 3 191.296 0.563 50 0 in-vitro ACAAHN CC(C)[C@@H](N)C(=O)N1CCCC1 3203426 342981724 /nfs/dbraw/zinc/98/17/24/342981724.db2.gz IHBAVXVTGLANPI-MRVPVSSYSA-N 0 3 170.256 0.592 50 0 ACAAHN CCC(=O)NCCN(C)C 3279398 342981730 /nfs/dbraw/zinc/98/17/30/342981730.db2.gz XZDYKCBCLMOUAX-UHFFFAOYSA-N 0 3 144.218 0.074 50 0 ACAAHN CNCC(=O)N1CCc2ccccc21 3296849 342981955 /nfs/dbraw/zinc/98/19/55/342981955.db2.gz NAZLXAXPCBAQJW-UHFFFAOYSA-N 0 3 190.246 0.795 50 0 ACAAHN CC(C)N(CC(N)=O)C(C)C 3636404 342982775 /nfs/dbraw/zinc/98/27/75/342982775.db2.gz SFIFOOCUXZIENL-UHFFFAOYSA-N 0 3 158.245 0.591 50 0 ACAAHN CNCC(=O)Nc1cccc(F)c1 3298516 342982358 /nfs/dbraw/zinc/98/23/58/342982358.db2.gz RQKDJHXAPOJIDX-UHFFFAOYSA-N 0 3 182.198 0.984 50 0 in-vitro ACAAHN CNCC(=O)Nc1cccc(OC)c1 3335901 342982415 /nfs/dbraw/zinc/98/24/15/342982415.db2.gz BXAFKZOUAIPLDV-UHFFFAOYSA-N 0 3 194.234 0.853 50 0 in-vitro ACAAHN CNCC(=O)Nc1c(C)n[nH]c1C 3336044 342982484 /nfs/dbraw/zinc/98/24/84/342982484.db2.gz APSNNLURPDUYPP-UHFFFAOYSA-N 0 3 182.227 0.184 50 0 in-vitro ACAAHN CNCC(=O)NCc1ccco1 3434776 342982494 /nfs/dbraw/zinc/98/24/94/342982494.db2.gz WTVWBVDUBKUYAY-UHFFFAOYSA-N 0 3 168.196 0.115 50 0 in-vitro ACAAHN C[C@H]1CNCS1 3609066 342983000 /nfs/dbraw/zinc/98/30/00/342983000.db2.gz WPSFOSFHXXIFDR-BYPYZUCNSA-N 0 3 103.190 0.669 50 0 ACAAHN CC[C@H](C)N[C@H]1CCS(=O)(=O)C1 3866509 342985413 /nfs/dbraw/zinc/98/54/13/342985413.db2.gz IYMHRCANDIVXEC-YUMQZZPRSA-N 0 3 191.296 0.562 50 0 ACAAHN CCCCN[C@@H]1CCS(=O)(=O)C1 3865818 342985434 /nfs/dbraw/zinc/98/54/34/342985434.db2.gz DROVFJSAGGLUJN-MRVPVSSYSA-N 0 3 191.296 0.563 50 0 in-vitro ACAAHN C[C@H]1COC[C@H](C)N1 3875938 342985854 /nfs/dbraw/zinc/98/58/54/342985854.db2.gz MDKHWJFKHDRFFZ-WDSKDSINSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN Cc1cc(C)c(CN)c(=O)[nH]1 3888524 342986085 /nfs/dbraw/zinc/98/60/85/342986085.db2.gz PCJPGNCABBDNJU-UHFFFAOYSA-N 0 3 152.197 0.450 50 0 in-vitro ACAAHN Cc1cccnc1CN 4202958 342988123 /nfs/dbraw/zinc/98/81/23/342988123.db2.gz QNLAYSBIWHHNIT-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN CNCC(=O)NC(C)(C)C 4206735 342988545 /nfs/dbraw/zinc/98/85/45/342988545.db2.gz PKKPXMPHLXGWQN-UHFFFAOYSA-N 0 3 144.218 0.121 50 0 in-vitro ACAAHN CC(C)NCc1nccn1C 4243961 342989503 /nfs/dbraw/zinc/98/95/03/342989503.db2.gz MZGSWPKAQUZWCP-UHFFFAOYSA-N 0 3 153.229 0.918 50 0 in-vitro ACAAHN C[C@H](N)c1ccon1 4299072 342990364 /nfs/dbraw/zinc/99/03/64/342990364.db2.gz UDFNSNRUEHXXNW-BYPYZUCNSA-N 0 3 112.132 0.694 50 0 in-vitro ACAAHN Cc1nn(C)cc1CN 4298950 342990529 /nfs/dbraw/zinc/99/05/29/342990529.db2.gz VERSVOWJFSHXSI-UHFFFAOYSA-N 0 3 125.175 0.187 50 0 in-vitro ACAAHN CNCC(=O)N(C)c1ccccc1 4716575 342994683 /nfs/dbraw/zinc/99/46/83/342994683.db2.gz DZKZFVGOOQAYKH-UHFFFAOYSA-N 0 3 178.235 0.869 50 0 in-vitro ACAAHN CNCC(=O)N1CCCCC1 4716574 342994696 /nfs/dbraw/zinc/99/46/96/342994696.db2.gz PYBDYFQWBAYWHD-UHFFFAOYSA-N 0 3 156.229 0.218 50 0 in-vitro ACAAHN C[C@H]1NCCc2nc[nH]c21 4771514 342995417 /nfs/dbraw/zinc/99/54/17/342995417.db2.gz GJMRGFIGPFVORV-RXMQYKEDSA-N 0 3 137.186 0.616 50 0 in-vitro ACAAHN CN(C)[C@H](CO)[C@@H](O)c1ccccc1 4823989 342996111 /nfs/dbraw/zinc/99/61/11/342996111.db2.gz UMSLXKMPZZNDCQ-MNOVXSKESA-N 0 3 195.262 0.643 50 0 ACAAHN CN(C)[C@@H](CO)[C@H](O)c1ccccc1 4823956 342996221 /nfs/dbraw/zinc/99/62/21/342996221.db2.gz UMSLXKMPZZNDCQ-WDEREUQCSA-N 0 3 195.262 0.643 50 0 ACAAHN C[C@@]12CCC(=O)N1CCCCN2 4975422 342997445 /nfs/dbraw/zinc/99/74/45/342997445.db2.gz XUEKMUYLXWGPOY-VIFPVBQESA-N 0 3 168.240 0.708 50 0 ACAAHN Cc1cc(CN)[nH]n1 4992728 342997860 /nfs/dbraw/zinc/99/78/60/342997860.db2.gz JDYUVIGEKYZHLK-UHFFFAOYSA-N 0 3 111.148 0.177 50 0 in-vitro ACAAHN Cc1cc(CN)n[nH]1 4992728 342997861 /nfs/dbraw/zinc/99/78/61/342997861.db2.gz JDYUVIGEKYZHLK-UHFFFAOYSA-N 0 3 111.148 0.177 50 0 in-vitro ACAAHN CO[C@@H]1CC[C@@H]2N=C(N)S[C@@H]2C1 5022488 342998276 /nfs/dbraw/zinc/99/82/76/342998276.db2.gz OLNCYHQZQCNBQH-DSYKOEDSSA-N 0 3 186.280 0.984 50 0 ACAAHN CO[C@@H]1CC[C@H]2N=C(N)S[C@@H]2C1 5022481 342998332 /nfs/dbraw/zinc/99/83/32/342998332.db2.gz OLNCYHQZQCNBQH-FSDSQADBSA-N 0 3 186.280 0.984 50 0 ACAAHN Cc1nc2c(c(NN)n1)CCC2 5183739 342999629 /nfs/dbraw/zinc/99/96/29/342999629.db2.gz IWECYXSTNVGKHC-UHFFFAOYSA-N 0 3 164.212 0.559 50 0 ACAAHN CCc1sc(N)nc1O 5247782 343000118 /nfs/dbraw/zinc/00/01/18/343000118.db2.gz PSPSFWYKIZUQOO-VKHMYHEASA-N 0 3 144.199 0.353 50 0 in-vitro ACAAHN CCC1SC(N)=NC1=O 5247782 343000119 /nfs/dbraw/zinc/00/01/19/343000119.db2.gz PSPSFWYKIZUQOO-VKHMYHEASA-N 0 3 144.199 0.353 50 0 in-vitro ACAAHN CCc1sc(N)nc1O 5247730 343000125 /nfs/dbraw/zinc/00/01/25/343000125.db2.gz PSPSFWYKIZUQOO-GSVOUGTGSA-N 0 3 144.199 0.353 50 0 in-vitro ACAAHN CCC1SC(N)=NC1=O 5247730 343000127 /nfs/dbraw/zinc/00/01/27/343000127.db2.gz PSPSFWYKIZUQOO-GSVOUGTGSA-N 0 3 144.199 0.353 50 0 in-vitro ACAAHN C[C@H]1CN[C@H](C)CC1=O 5353319 343001592 /nfs/dbraw/zinc/00/15/92/343001592.db2.gz KZAGJHDAWXVDQX-NTSWFWBYSA-N 0 3 127.187 0.573 50 0 ACAAHN CC(CO)(CO)NCc1ccccc1 5458833 343003091 /nfs/dbraw/zinc/00/30/91/343003091.db2.gz KKZVNNFFJBMXGC-UHFFFAOYSA-N 0 3 195.262 0.520 50 0 ACAAHN CN(C)CCNC(=O)c1ccccc1 5509025 343004181 /nfs/dbraw/zinc/00/41/81/343004181.db2.gz LBZUJSQLLVDWDQ-UHFFFAOYSA-N 0 3 192.262 0.978 50 0 ACAAHN Cc1n[nH]cc1CN 5625813 343005651 /nfs/dbraw/zinc/00/56/51/343005651.db2.gz YPBTTWVBPFEPBE-UHFFFAOYSA-N 0 3 111.148 0.177 50 0 in-vitro ACAAHN C[C@H]1CCCCN1CC(N)=O 5675879 343006302 /nfs/dbraw/zinc/00/63/02/343006302.db2.gz APOFMXCNXQMJNH-ZETCQYMHSA-N 0 3 156.229 0.346 50 0 ACAAHN CN1CC=C(CO)CC1 5966256 343010840 /nfs/dbraw/zinc/01/08/40/343010840.db2.gz XCZCVUOQSMDKQW-UHFFFAOYSA-N 0 3 127.187 0.241 50 0 in-vitro ACAAHN CCn1cc(CNC)cn1 6125786 343012744 /nfs/dbraw/zinc/01/27/44/343012744.db2.gz LNLBAJDAQVQFBD-UHFFFAOYSA-N 0 3 139.202 0.622 50 0 in-vitro ACAAHN Cc1nc(CN)cs1 6319389 343013614 /nfs/dbraw/zinc/01/36/14/343013614.db2.gz ZCKAEFOHSOQKHN-UHFFFAOYSA-N 0 3 128.200 0.910 50 0 in-vitro ACAAHN C[C@H](N)C(=O)Nc1ccccc1 6425593 343014286 /nfs/dbraw/zinc/01/42/86/343014286.db2.gz RUBYQYMLYZMHQR-ZETCQYMHSA-N 0 3 164.208 0.972 50 0 in-vitro ACAAHN Cc1[nH]c(=O)[nH]c1CN1CCCCC1 6529605 343014980 /nfs/dbraw/zinc/01/49/80/343014980.db2.gz YAHPANWWMGNVFI-UHFFFAOYSA-N 0 3 195.266 0.997 50 0 ACAAHN Cc1ccc([C@@H](N)CO)cc1 6658341 343015512 /nfs/dbraw/zinc/01/55/12/343015512.db2.gz JTEURNIHEPFUIJ-VIFPVBQESA-N 0 3 151.209 0.987 50 0 in-vitro ACAAHN Cc1ccc([C@H](N)CO)cc1 6658340 343015564 /nfs/dbraw/zinc/01/55/64/343015564.db2.gz JTEURNIHEPFUIJ-SECBINFHSA-N 0 3 151.209 0.987 50 0 in-vitro ACAAHN CC1CCN(CC(=O)NC2CC2)CC1 6698967 343015928 /nfs/dbraw/zinc/01/59/28/343015928.db2.gz IIGAHPUAKXYQRJ-UHFFFAOYSA-N 0 3 196.294 0.997 50 0 ACAAHN CC[C@@H](CO)NCc1ccccn1 6870737 343016750 /nfs/dbraw/zinc/01/67/50/343016750.db2.gz FWMIVMPEGRQSPH-VIFPVBQESA-N 0 3 180.251 0.942 50 0 ACAAHN C[C@H](O)CNCc1ccco1 7519367 343017308 /nfs/dbraw/zinc/01/73/08/343017308.db2.gz SKRWCKYQKDQMAN-ZETCQYMHSA-N 0 3 155.197 0.750 50 0 ACAAHN Cc1cc(C(=O)NCCN(C)C)no1 7871595 343017847 /nfs/dbraw/zinc/01/78/47/343017847.db2.gz KOJLAWJGLNTWHG-UHFFFAOYSA-N 0 3 197.238 0.274 50 0 ACAAHN C[C@H](C(N)=O)N1CCCCCC1 9051328 343021054 /nfs/dbraw/zinc/02/10/54/343021054.db2.gz VIZKWUMQPUMZJZ-MRVPVSSYSA-N 0 3 170.256 0.736 50 0 ACAAHN CC(C)N[C@@H]1CCS(=O)(=O)C1 8803677 343021086 /nfs/dbraw/zinc/02/10/86/343021086.db2.gz KWEAOWRIBUGWDC-SSDOTTSWSA-N 0 3 177.269 0.172 50 0 ACAAHN CCc1c(C)nn2cnnc2c1O 8854713 343021222 /nfs/dbraw/zinc/02/12/22/343021222.db2.gz MLYPFJQEOBQAGU-UHFFFAOYSA-N 0 3 178.195 0.701 50 0 ACAAHN CC(C)N[C@H]1CCS(=O)(=O)C1 8803678 343021270 /nfs/dbraw/zinc/02/12/70/343021270.db2.gz KWEAOWRIBUGWDC-ZETCQYMHSA-N 0 3 177.269 0.172 50 0 ACAAHN Cc1noc(C)c1CN 9418443 343021512 /nfs/dbraw/zinc/02/15/12/343021512.db2.gz CXRIJWLNQSZJTG-UHFFFAOYSA-N 0 3 126.159 0.750 50 0 in-vitro ACAAHN Cc1nn(C)c(C)c1CNCCO 9286900 343021581 /nfs/dbraw/zinc/02/15/81/343021581.db2.gz OVMWNXWEEXGYLR-UHFFFAOYSA-N 0 3 183.255 0.119 50 0 ACAAHN Cc1ccc(NN)nn1 11567889 343022530 /nfs/dbraw/zinc/02/25/30/343022530.db2.gz FIEDFVRFAQARPW-UHFFFAOYSA-N 0 3 124.147 0.071 50 0 in-vitro ACAAHN Cc1ncc(CN)s1 11760517 343024458 /nfs/dbraw/zinc/02/44/58/343024458.db2.gz XYRSJQNUWZHRBX-UHFFFAOYSA-N 0 3 128.200 0.910 50 0 ACAAHN C[C@H](N)C(=O)NCc1cccnc1 11805430 343025067 /nfs/dbraw/zinc/02/50/67/343025067.db2.gz IKIVQZDQGMUJMN-ZETCQYMHSA-N 0 3 179.223 0.045 50 0 ACAAHN C[C@H](N)C(=O)NCc1ccccn1 11805429 343025145 /nfs/dbraw/zinc/02/51/45/343025145.db2.gz IKOUXGMVYDTHPG-ZETCQYMHSA-N 0 3 179.223 0.045 50 0 ACAAHN Cc1cc(NC(=O)[C@H](C)N)no1 11848937 343025465 /nfs/dbraw/zinc/02/54/65/343025465.db2.gz GHCRBAKJGUIRKI-YFKPBYRVSA-N 0 3 169.184 0.269 50 0 ACAAHN C[C@H](N)c1nccn1C 11848550 343025497 /nfs/dbraw/zinc/02/54/97/343025497.db2.gz ADIMIJGUVBPQPB-YFKPBYRVSA-N 0 3 125.175 0.440 50 0 in-vitro ACAAHN C[C@H](CN)S(=O)(=O)c1ccccc1 11896478 343026872 /nfs/dbraw/zinc/02/68/72/343026872.db2.gz NCYLYTBRCYZHLL-MRVPVSSYSA-N 0 3 199.275 0.808 50 0 ACAAHN CCn1ccnc1N1CCNCC1 11920169 343026891 /nfs/dbraw/zinc/02/68/91/343026891.db2.gz FNDOFBMZGIXLJV-UHFFFAOYSA-N 0 3 180.255 0.313 50 0 ACAAHN CN(Cc1ccccc1)C(=O)CN 11956667 343026976 /nfs/dbraw/zinc/02/69/76/343026976.db2.gz QWWIKWIQIRVSIC-UHFFFAOYSA-N 0 3 178.235 0.604 50 0 in-vitro ACAAHN CC1CCN(C(=O)CN)CC1 11956609 343027127 /nfs/dbraw/zinc/02/71/27/343027127.db2.gz UGEHAXKIDKBCTK-UHFFFAOYSA-N 0 3 156.229 0.204 50 0 ACAAHN CC1=NCCN1C(=O)[C@@H](N)CC(C)C 11954327 343027160 /nfs/dbraw/zinc/02/71/60/343027160.db2.gz NIYRYORRKAIJGI-VIFPVBQESA-N 0 3 197.282 0.620 50 0 ACAAHN C[C@H]1COCC(C)(C)N1 11950148 343027167 /nfs/dbraw/zinc/02/71/67/343027167.db2.gz AGPVNWQUXQKCQJ-LURJTMIESA-N 0 3 129.203 0.773 50 0 ACAAHN CC[C@@]1(C)COCCN1 11950173 343027200 /nfs/dbraw/zinc/02/72/00/343027200.db2.gz XESSAGYMZVFWNO-ZETCQYMHSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN C[C@H]1CNC(C)(C)CO1 11950131 343027219 /nfs/dbraw/zinc/02/72/19/343027219.db2.gz HNEUNOOQVVWQNF-LURJTMIESA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC[C@]1(C)COCCN1 11950178 343027359 /nfs/dbraw/zinc/02/73/59/343027359.db2.gz XESSAGYMZVFWNO-SSDOTTSWSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN CCCCN(C)C(=O)CN 11957128 343027399 /nfs/dbraw/zinc/02/73/99/343027399.db2.gz QCWRFNBRPCTXCT-UHFFFAOYSA-N 0 3 144.218 0.204 50 0 ACAAHN CNCC(=O)NCc1ccccc1 12243747 343028469 /nfs/dbraw/zinc/02/84/69/343028469.db2.gz XJMFSXXPSYKZHK-UHFFFAOYSA-N 0 3 178.235 0.522 50 0 in-vitro ACAAHN CCCNC(=O)[C@@H](N)[C@@H](C)CC 11959169 343027509 /nfs/dbraw/zinc/02/75/09/343027509.db2.gz HTYIIBJDYXOJTP-YUMQZZPRSA-N 0 3 172.272 0.886 50 0 ACAAHN CCCNC(=O)[C@@H](N)C(C)C 11958243 343027579 /nfs/dbraw/zinc/02/75/79/343027579.db2.gz ZJBQYKNGNZERTC-ZETCQYMHSA-N 0 3 158.245 0.496 50 0 ACAAHN C[C@H](N)C(=O)NC(C)(C)C 11957980 343027620 /nfs/dbraw/zinc/02/76/20/343027620.db2.gz GFAYBPQOURTWMC-YFKPBYRVSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1CCc2ccccc21 11957590 343027631 /nfs/dbraw/zinc/02/76/31/343027631.db2.gz XZHRLYUEEHDTFI-QMMMGPOBSA-N 0 3 190.246 0.923 50 0 in-vitro ACAAHN CC(C)[C@H](N)C(=O)N1CCCCC1 11958279 343027654 /nfs/dbraw/zinc/02/76/54/343027654.db2.gz SZPYGVGYDZCXEX-VIFPVBQESA-N 0 3 184.283 0.982 50 0 ACAAHN C[C@H](N)C(=O)NC1CCCC1 11957334 343027668 /nfs/dbraw/zinc/02/76/68/343027668.db2.gz FKQVZJBUPCYIJN-LURJTMIESA-N 0 3 156.229 0.392 50 0 in-vitro ACAAHN CC(C)[C@H](N)C(=O)NCc1ccco1 11958346 343027699 /nfs/dbraw/zinc/02/76/99/343027699.db2.gz HFPQKDXEWFLZOA-VIFPVBQESA-N 0 3 196.250 0.879 50 0 ACAAHN C[C@H](N)C(=O)N(C)Cc1ccccc1 11957416 343027706 /nfs/dbraw/zinc/02/77/06/343027706.db2.gz JCXUSDZGHZDNSY-VIFPVBQESA-N 0 3 192.262 0.992 50 0 ACAAHN C[C@H](N)C(=O)NCc1ccco1 11957395 343027721 /nfs/dbraw/zinc/02/77/21/343027721.db2.gz FGGLWQZUOHSTSL-LURJTMIESA-N 0 3 168.196 0.243 50 0 in-vitro ACAAHN CC(C)NC(=O)[C@@H](N)C(C)C 11958249 343027777 /nfs/dbraw/zinc/02/77/77/343027777.db2.gz CIIJAGYKJKFWLK-ZETCQYMHSA-N 0 3 158.245 0.494 50 0 in-vitro ACAAHN CC[C@H](C)[C@H](N)C(=O)NC(C)C 11959180 343027820 /nfs/dbraw/zinc/02/78/20/343027820.db2.gz VCUPSOZUSVGUIK-YUMQZZPRSA-N 0 3 172.272 0.884 50 0 ACAAHN CCCCNC(=O)[C@H](C)N 11957321 343027848 /nfs/dbraw/zinc/02/78/48/343027848.db2.gz XXYQJGUBGFEJMV-LURJTMIESA-N 0 3 144.218 0.250 50 0 in-vitro ACAAHN CCCCNC(=O)[C@@H](N)C(C)C 11958264 343027869 /nfs/dbraw/zinc/02/78/69/343027869.db2.gz YILIABNPUAXNQY-QMMMGPOBSA-N 0 3 172.272 0.886 50 0 ACAAHN CC(C)[C@H](N)C(=O)NC1CC1 11958254 343027879 /nfs/dbraw/zinc/02/78/79/343027879.db2.gz SUGIDOGORBKDKV-ZETCQYMHSA-N 0 3 156.229 0.248 50 0 ACAAHN C[C@H](N)C(=O)NC1CCCCC1 11957342 343027891 /nfs/dbraw/zinc/02/78/91/343027891.db2.gz MPBMXQCKDZECDT-ZETCQYMHSA-N 0 3 170.256 0.783 50 0 in-vitro ACAAHN CC1CCN(C(=O)[C@H](C)N)CC1 11957344 343027899 /nfs/dbraw/zinc/02/78/99/343027899.db2.gz HWWVYDNMIAEGFM-QMMMGPOBSA-N 0 3 170.256 0.592 50 0 ACAAHN CCCCN(C)C(=O)[C@H](C)N 11958005 343027916 /nfs/dbraw/zinc/02/79/16/343027916.db2.gz IKLFKVPBJUMSHQ-ZETCQYMHSA-N 0 3 158.245 0.592 50 0 ACAAHN CCCN(CCC)C(=O)[C@H](C)N 11958186 343027930 /nfs/dbraw/zinc/02/79/30/343027930.db2.gz AZHUMSKXUDUMAU-QMMMGPOBSA-N 0 3 172.272 0.982 50 0 ACAAHN CN1[C@H]2CC[C@@H]1CC(=O)C2 12359923 343029222 /nfs/dbraw/zinc/02/92/22/343029222.db2.gz QQXLDOJGLXJCSE-KNVOCYPGSA-N 0 3 139.198 0.812 50 0 biogenic,in-vivo ACAAHN Cc1nn(C)cc1CNC1CC1 12396909 343030061 /nfs/dbraw/zinc/03/00/61/343030061.db2.gz XZQKTGXMGZPRBA-UHFFFAOYSA-N 0 3 165.240 0.981 50 0 ACAAHN CCn1nc(C)c(CNCCO)c1C 12398057 343030088 /nfs/dbraw/zinc/03/00/88/343030088.db2.gz WYNWNVROSZOPLD-UHFFFAOYSA-N 0 3 197.282 0.602 50 0 ACAAHN CC(C)Cn1cc(CN)cn1 12397707 343030223 /nfs/dbraw/zinc/03/02/23/343030223.db2.gz HBCWPJVOGPIDME-UHFFFAOYSA-N 0 3 153.229 0.998 50 0 ACAAHN Cc1csc(N2CCNCC2)n1 12463238 343031336 /nfs/dbraw/zinc/03/13/36/343031336.db2.gz UGWOIKOTDJQPST-UHFFFAOYSA-N 0 3 183.280 0.861 50 0 ACAAHN CNC(=O)[C@H](N)C(C)(C)C 12501387 343031386 /nfs/dbraw/zinc/03/13/86/343031386.db2.gz BPKJNEIOHOEWLO-YFKPBYRVSA-N 0 3 144.218 0.106 50 0 ACAAHN C[C@H](N)c1cc[nH]n1 12481570 343031555 /nfs/dbraw/zinc/03/15/55/343031555.db2.gz IVZCHEJTIUBJPM-BYPYZUCNSA-N 0 3 111.148 0.429 50 0 in-vitro ACAAHN Cc1nccc(CN)n1 12505687 343031803 /nfs/dbraw/zinc/03/18/03/343031803.db2.gz MMQVVRGYBJLXIL-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN CC[C@H]1CNCCO1 12769426 343032659 /nfs/dbraw/zinc/03/26/59/343032659.db2.gz RGNFMQJLAOONTP-LURJTMIESA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CNC(=O)c1cccc(CN)c1 13013716 343033021 /nfs/dbraw/zinc/03/30/21/343033021.db2.gz PSZORFNLDLXHCE-UHFFFAOYSA-N 0 3 164.208 0.505 50 0 in-vitro ACAAHN CN(N)c1ccccn1 13233179 343033534 /nfs/dbraw/zinc/03/35/34/343033534.db2.gz QLNFKVFUZHBVHT-UHFFFAOYSA-N 0 3 123.159 0.392 50 0 ACAAHN CCC(=O)[C@@H](C)N 13356386 343034085 /nfs/dbraw/zinc/03/40/85/343034085.db2.gz QFQPULHETHXBCL-SCSAIBSYSA-N 0 3 101.149 0.313 50 0 ACAAHN CCC(=O)[C@H](C)N 13356390 343034225 /nfs/dbraw/zinc/03/42/25/343034225.db2.gz QFQPULHETHXBCL-BYPYZUCNSA-N 0 3 101.149 0.313 50 0 ACAAHN CC[C@H](N)C(=O)N1CCCCC1 13529527 343035766 /nfs/dbraw/zinc/03/57/66/343035766.db2.gz ZCICKIPNYNVXMI-QMMMGPOBSA-N 0 3 170.256 0.736 50 0 ACAAHN CCCCNC(=O)[C@@H](C)N 13551869 343036159 /nfs/dbraw/zinc/03/61/59/343036159.db2.gz XXYQJGUBGFEJMV-ZCFIWIBFSA-N 0 3 144.218 0.250 50 0 in-vitro ACAAHN C[C@H](F)CN 13546582 343036237 /nfs/dbraw/zinc/03/62/37/343036237.db2.gz FCZZMLAMPPXMOZ-VKHMYHEASA-N 0 3 77.102 0.303 50 0 ACAAHN CN(C)CCNC(=O)c1ccco1 13632893 343036890 /nfs/dbraw/zinc/03/68/90/343036890.db2.gz OPJAUGSFRCCPIB-UHFFFAOYSA-N 0 3 182.223 0.571 50 0 ACAAHN CN(C)CCNC(=S)NC1CC1 13765498 343037483 /nfs/dbraw/zinc/03/74/83/343037483.db2.gz KBPSKOPPZLNPGB-UHFFFAOYSA-N 0 3 187.312 0.175 50 0 ACAAHN C[C@H]1C[C@@H](C)CN(CC(N)=O)C1 14194605 343038230 /nfs/dbraw/zinc/03/82/30/343038230.db2.gz NHJNWHCUXALULB-OCAPTIKFSA-N 0 3 170.256 0.450 50 0 ACAAHN C[C@H]1CCCN(CC(N)=O)C1 14193747 343038325 /nfs/dbraw/zinc/03/83/25/343038325.db2.gz VDUDAWJCIMSEDT-ZETCQYMHSA-N 0 3 156.229 0.204 50 0 in-vitro ACAAHN C[C@H]1C[C@H](C)CN(CC(N)=O)C1 14194606 343038348 /nfs/dbraw/zinc/03/83/48/343038348.db2.gz NHJNWHCUXALULB-YUMQZZPRSA-N 0 3 170.256 0.450 50 0 ACAAHN Cc1nnc([C@@H](C)[NH3+])[n-]1 14807568 343040230 /nfs/dbraw/zinc/04/02/30/343040230.db2.gz RVFCWTOXJWOHRS-GSVOUGTGSA-N 0 3 126.163 0.133 50 0 in-vitro ACAAHN Cc1nnc([C@H](C)N)[nH]1 14807572 343040280 /nfs/dbraw/zinc/04/02/80/343040280.db2.gz RVFCWTOXJWOHRS-VKHMYHEASA-N 0 3 126.163 0.133 50 0 in-vitro ACAAHN Cc1nnc([C@H](C)[NH3+])[n-]1 14807572 343040281 /nfs/dbraw/zinc/04/02/81/343040281.db2.gz RVFCWTOXJWOHRS-VKHMYHEASA-N 0 3 126.163 0.133 50 0 in-vitro ACAAHN CC(C)NC1COC1 16083057 343043030 /nfs/dbraw/zinc/04/30/30/343043030.db2.gz XESAXGZAVQQNBN-UHFFFAOYSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN CCCC(=O)NC1CCN(C)CC1 16580787 343043915 /nfs/dbraw/zinc/04/39/15/343043915.db2.gz CKEBCXOOFCUUNV-UHFFFAOYSA-N 0 3 184.283 0.997 50 0 ACAAHN CCC(=O)NCCN1CCCCC1 16605247 343044309 /nfs/dbraw/zinc/04/43/09/343044309.db2.gz UORSJOLJOHEDFS-UHFFFAOYSA-N 0 3 184.283 0.999 50 0 ACAAHN CCC(=O)NC1CCN(CC)CC1 16580146 343044261 /nfs/dbraw/zinc/04/42/61/343044261.db2.gz QXPCUQLACNOZAM-UHFFFAOYSA-N 0 3 184.283 0.997 50 0 ACAAHN CNC1CN(C(=O)OC(C)(C)C)C1 16697110 343044688 /nfs/dbraw/zinc/04/46/88/343044688.db2.gz CHRBSEYIEDTNSC-UHFFFAOYSA-N 0 3 186.255 0.825 50 0 in-vitro ACAAHN C[C@H]1CCCN(CC(=O)NC2CC2)C1 16957853 343045083 /nfs/dbraw/zinc/04/50/83/343045083.db2.gz JQEVYGSMSXMWCB-VIFPVBQESA-N 0 3 196.294 0.997 50 0 ACAAHN CC1CCN(CC(N)=O)CC1 16957702 343045205 /nfs/dbraw/zinc/04/52/05/343045205.db2.gz ZYKORLGCTVRVOY-UHFFFAOYSA-N 0 3 156.229 0.204 50 0 ACAAHN CCCNC(=O)NC1CCN(C)CC1 16957884 343045228 /nfs/dbraw/zinc/04/52/28/343045228.db2.gz HNCMIJCUIULCLQ-UHFFFAOYSA-N 0 3 199.298 0.790 50 0 ACAAHN CN(C)Cc1ccc(CN)o1 16942617 343045269 /nfs/dbraw/zinc/04/52/69/343045269.db2.gz GCKKYPRRZHWOET-UHFFFAOYSA-N 0 3 154.213 0.800 50 0 in-vitro ACAAHN CN1CCn2ccnc2C1 18558702 343048834 /nfs/dbraw/zinc/04/88/34/343048834.db2.gz CFAPHOLBVIDQAZ-UHFFFAOYSA-N 0 3 137.186 0.329 50 0 ACAAHN C[C@H]1CNC[C@@H](C2CC2)O1 18879432 343049125 /nfs/dbraw/zinc/04/91/25/343049125.db2.gz RNKRUMKDAJVRSL-XPUUQOCRSA-N 0 3 141.214 0.773 50 0 in-vitro ACAAHN CCn1nnc(C)c1CN 19039880 343049272 /nfs/dbraw/zinc/04/92/72/343049272.db2.gz KKEHXUNJYYFUNI-UHFFFAOYSA-N 0 3 140.190 0.065 50 0 ACAAHN CCn1ccnc1CNC 19088671 343049314 /nfs/dbraw/zinc/04/93/14/343049314.db2.gz DPAINHKACVOQJW-UHFFFAOYSA-N 0 3 139.202 0.622 50 0 in-vitro ACAAHN C[C@H]1CNC[C@H](C2CC2)O1 18879438 343049528 /nfs/dbraw/zinc/04/95/28/343049528.db2.gz RNKRUMKDAJVRSL-POYBYMJQSA-N 0 3 141.214 0.773 50 0 in-vitro ACAAHN Cc1nn2cc(CN)nc2s1 19088799 343049683 /nfs/dbraw/zinc/04/96/83/343049683.db2.gz GKNHWJKAWRNGHA-UHFFFAOYSA-N 0 3 168.225 0.558 50 0 ACAAHN CC(C)n1cc(CN)cn1 19089131 343049724 /nfs/dbraw/zinc/04/97/24/343049724.db2.gz VMNKYEWGKWZUNI-UHFFFAOYSA-N 0 3 139.202 0.923 50 0 in-vitro ACAAHN CC(C)Cn1cncc1CN 19090174 343049749 /nfs/dbraw/zinc/04/97/49/343049749.db2.gz SNIUHBHPADLOGR-UHFFFAOYSA-N 0 3 153.229 0.998 50 0 ACAAHN CCn1cc(CNCCOC)cn1 19089159 343049785 /nfs/dbraw/zinc/04/97/85/343049785.db2.gz LHQXRLQFAAWQHE-UHFFFAOYSA-N 0 3 183.255 0.639 50 0 in-vitro ACAAHN CCCNCc1nccn1C 19090120 343049853 /nfs/dbraw/zinc/04/98/53/343049853.db2.gz VRNYCHMSJPVAFO-UHFFFAOYSA-N 0 3 153.229 0.920 50 0 in-vitro ACAAHN CCn1cncc1CN 19090171 343049984 /nfs/dbraw/zinc/04/99/84/343049984.db2.gz JMVGTUJLDTZQFC-UHFFFAOYSA-N 0 3 125.175 0.362 50 0 in-vitro ACAAHN CC[C@H](N)c1ccnn1C 19091502 343050127 /nfs/dbraw/zinc/05/01/27/343050127.db2.gz NTGFKUWZGUGTFA-LURJTMIESA-N 0 3 139.202 0.830 50 0 in-vitro ACAAHN CCCCNC(=O)CNC 19091515 343050156 /nfs/dbraw/zinc/05/01/56/343050156.db2.gz YPQBXFWRJLBFDU-UHFFFAOYSA-N 0 3 144.218 0.122 50 0 in-vitro ACAAHN C[C@H](N)c1cn2ncsc2n1 19091539 343050333 /nfs/dbraw/zinc/05/03/33/343050333.db2.gz BWBUVWWRFYETLI-BYPYZUCNSA-N 0 3 168.225 0.811 50 0 ACAAHN CC[C@@H](N)c1ccnn1C 19091499 343050366 /nfs/dbraw/zinc/05/03/66/343050366.db2.gz NTGFKUWZGUGTFA-ZCFIWIBFSA-N 0 3 139.202 0.830 50 0 in-vitro ACAAHN CC[C@H]1COCCN1 19091136 343050370 /nfs/dbraw/zinc/05/03/70/343050370.db2.gz JBQWQBSRIAGTJT-LURJTMIESA-N 0 3 115.176 0.385 50 0 in-vitro ACAAHN CC[C@@H](N)c1ncnn1C 19091712 343050670 /nfs/dbraw/zinc/05/06/70/343050670.db2.gz SGXWUDGJVDSLSF-RXMQYKEDSA-N 0 3 140.190 0.225 50 0 in-vitro ACAAHN CCn1ncnc1[C@@H](N)C1CC1 19092773 343050812 /nfs/dbraw/zinc/05/08/12/343050812.db2.gz PJRQWSHVFFLUPY-ZETCQYMHSA-N 0 3 166.228 0.708 50 0 in-vitro ACAAHN CC(C)[C@H](N)c1ncnn1C 19091727 343050845 /nfs/dbraw/zinc/05/08/45/343050845.db2.gz LUTYSHHATVYMSC-LURJTMIESA-N 0 3 154.217 0.471 50 0 ACAAHN CCn1ncnc1[C@H](N)C1CC1 19092775 343050896 /nfs/dbraw/zinc/05/08/96/343050896.db2.gz PJRQWSHVFFLUPY-SSDOTTSWSA-N 0 3 166.228 0.708 50 0 in-vitro ACAAHN Cc1nc([C@@H]2CCC[NH2+]C2)cc(=O)[n-]1 19093405 343051028 /nfs/dbraw/zinc/05/10/28/343051028.db2.gz YTFIYVWETXWNCF-MRVPVSSYSA-N 0 3 193.250 0.545 50 0 ACAAHN Cc1nc([C@H]2CCC[NH2+]C2)cc(=O)[n-]1 19093407 343051024 /nfs/dbraw/zinc/05/10/24/343051024.db2.gz YTFIYVWETXWNCF-QMMMGPOBSA-N 0 3 193.250 0.545 50 0 ACAAHN Cc1nc(C2CC[NH2+]CC2)cc(=O)[n-]1 19093403 343051097 /nfs/dbraw/zinc/05/10/97/343051097.db2.gz GZVSDLSRWQYJCE-UHFFFAOYSA-N 0 3 193.250 0.545 50 0 in-vitro ACAAHN CN(C)CCc1nnc(N)s1 19093857 343051170 /nfs/dbraw/zinc/05/11/70/343051170.db2.gz LQQWVVCJYSVFEF-UHFFFAOYSA-N 0 3 172.257 0.224 50 0 in-vitro ACAAHN CN(CCO)Cc1cccc(N)c1 19093282 343051208 /nfs/dbraw/zinc/05/12/08/343051208.db2.gz DGYKFZLLFICWRR-UHFFFAOYSA-N 0 3 180.251 0.693 50 0 ACAAHN CN(C)CCNCc1ccco1 19255317 343052056 /nfs/dbraw/zinc/05/20/56/343052056.db2.gz FSUKHKIOJCSGHL-UHFFFAOYSA-N 0 3 168.240 0.931 50 0 in-vitro ACAAHN CNCC(=O)Nc1ccccc1OC 19276279 343052421 /nfs/dbraw/zinc/05/24/21/343052421.db2.gz CUTKJIFVPGQEOE-UHFFFAOYSA-N 0 3 194.234 0.853 50 0 ACAAHN CNCC(=O)Nc1ccccc1 19277532 343052830 /nfs/dbraw/zinc/05/28/30/343052830.db2.gz GPKJKIOOIVUFMI-UHFFFAOYSA-N 0 3 164.208 0.845 50 0 in-vitro ACAAHN Cc1nc([C@@H]2CC[NH2+]C2)cc(=O)[n-]1 19285287 343052845 /nfs/dbraw/zinc/05/28/45/343052845.db2.gz SGMNPZXHXHPCJA-SSDOTTSWSA-N 0 3 179.223 0.155 50 0 ACAAHN CC(C)NCC(=O)N(C)C 19277555 343052912 /nfs/dbraw/zinc/05/29/12/343052912.db2.gz KVNJLJNUTXPTPB-UHFFFAOYSA-N 0 3 144.218 0.073 50 0 ACAAHN Cc1nc([C@H]2CC[NH2+]C2)cc(=O)[n-]1 19285289 343052956 /nfs/dbraw/zinc/05/29/56/343052956.db2.gz SGMNPZXHXHPCJA-ZETCQYMHSA-N 0 3 179.223 0.155 50 0 ACAAHN C[C@H]1CN(C)CCN1C 19366633 343053425 /nfs/dbraw/zinc/05/34/25/343053425.db2.gz UAIVFDJJMVMUGY-ZETCQYMHSA-N 0 3 128.219 0.252 50 0 ACAAHN CN(C)[C@@H](CN)c1ccco1 19362026 343053437 /nfs/dbraw/zinc/05/34/37/343053437.db2.gz AZJFCUDCKGDHOQ-ZETCQYMHSA-N 0 3 154.213 0.841 50 0 in-vitro ACAAHN CN(C)[C@H](CN)c1ccco1 19362025 343053441 /nfs/dbraw/zinc/05/34/41/343053441.db2.gz AZJFCUDCKGDHOQ-SSDOTTSWSA-N 0 3 154.213 0.841 50 0 in-vitro ACAAHN CC12CN3CCN(C1)CC(C)(C3)C2O 19366885 343053529 /nfs/dbraw/zinc/05/35/29/343053529.db2.gz JNARJHDJLSPXGM-UHFFFAOYSA-N 0 3 196.294 0.005 50 0 biogenic ACAAHN CN(C)C(=O)[C@@H]1CCCCN1 19411635 343054593 /nfs/dbraw/zinc/05/45/93/343054593.db2.gz NUYUOVYMORENER-ZETCQYMHSA-N 0 3 156.229 0.217 50 0 ACAAHN CN(C)C(=O)[C@H]1CCCCN1 19411637 343054432 /nfs/dbraw/zinc/05/44/32/343054432.db2.gz NUYUOVYMORENER-SSDOTTSWSA-N 0 3 156.229 0.217 50 0 ACAAHN CCCC(=O)N1CCCNCC1 19407818 343054442 /nfs/dbraw/zinc/05/44/42/343054442.db2.gz JULGOYFOLAVLAJ-UHFFFAOYSA-N 0 3 170.256 0.608 50 0 in-vitro ACAAHN CCCNC(=O)[C@H]1CCCCN1 19412816 343054467 /nfs/dbraw/zinc/05/44/67/343054467.db2.gz CUDKXVVKOCEJEY-MRVPVSSYSA-N 0 3 170.256 0.655 50 0 ACAAHN CC(C)NC(=O)[C@@H]1CCCCN1 19410649 343054503 /nfs/dbraw/zinc/05/45/03/343054503.db2.gz SRKFCNUXNCUCMZ-QMMMGPOBSA-N 0 3 170.256 0.653 50 0 ACAAHN CC(C)NC(=O)[C@H]1CCCCN1 19410651 343054525 /nfs/dbraw/zinc/05/45/25/343054525.db2.gz SRKFCNUXNCUCMZ-MRVPVSSYSA-N 0 3 170.256 0.653 50 0 ACAAHN Cc1ncsc1CN 19415990 343054782 /nfs/dbraw/zinc/05/47/82/343054782.db2.gz UGNFDYLWMWQMPR-UHFFFAOYSA-N 0 3 128.200 0.910 50 0 ACAAHN CC(C)[C@H](N)c1nncn1C 19433956 343054948 /nfs/dbraw/zinc/05/49/48/343054948.db2.gz XPISXWQFHZCZNQ-LURJTMIESA-N 0 3 154.217 0.471 50 0 in-vitro ACAAHN CC(C)[C@@H](N)c1nncn1C 19433954 343054954 /nfs/dbraw/zinc/05/49/54/343054954.db2.gz XPISXWQFHZCZNQ-ZCFIWIBFSA-N 0 3 154.217 0.471 50 0 in-vitro ACAAHN CC(C)NC(=O)[C@H](N)C(C)C 19435357 343054978 /nfs/dbraw/zinc/05/49/78/343054978.db2.gz CIIJAGYKJKFWLK-SSDOTTSWSA-N 0 3 158.245 0.494 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1CCCC[C@H]1C 19436297 343054999 /nfs/dbraw/zinc/05/49/99/343054999.db2.gz FZZIMRQDJKXDFD-SFYZADRCSA-N 0 3 170.256 0.735 50 0 in-vitro ACAAHN C[C@H]1CCCCN1C(=O)[C@@H](C)N 19436291 343055090 /nfs/dbraw/zinc/05/50/90/343055090.db2.gz FZZIMRQDJKXDFD-JGVFFNPUSA-N 0 3 170.256 0.735 50 0 in-vitro ACAAHN CC(C)[C@@H](N)C(=O)N(C)C 19437689 343055135 /nfs/dbraw/zinc/05/51/35/343055135.db2.gz OKEFIWWKXMYCQJ-ZCFIWIBFSA-N 0 3 144.218 0.058 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1CCCCCC1 19431023 343055139 /nfs/dbraw/zinc/05/51/39/343055139.db2.gz QNKQFRBECOXXNJ-QMMMGPOBSA-N 0 3 170.256 0.736 50 0 ACAAHN CNCC(=O)NC1CCCC1 19431906 343055149 /nfs/dbraw/zinc/05/51/49/343055149.db2.gz XEYXCLMCOLCHHU-UHFFFAOYSA-N 0 3 156.229 0.265 50 0 ACAAHN CC(C)[C@H](N)C(=O)N(C)C 19437691 343055167 /nfs/dbraw/zinc/05/51/67/343055167.db2.gz OKEFIWWKXMYCQJ-LURJTMIESA-N 0 3 144.218 0.058 50 0 in-vitro ACAAHN CC[C@H](C)[C@@H](N)C(=O)NC 19439066 343055194 /nfs/dbraw/zinc/05/51/94/343055194.db2.gz PCWZFJQSFIEREL-NTSWFWBYSA-N 0 3 144.218 0.106 50 0 ACAAHN CC[C@H](C)[C@H](N)C(=O)NC 19439070 343055208 /nfs/dbraw/zinc/05/52/08/343055208.db2.gz PCWZFJQSFIEREL-WDSKDSINSA-N 0 3 144.218 0.106 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1CCCC[C@@H]1C 19436293 343055210 /nfs/dbraw/zinc/05/52/10/343055210.db2.gz FZZIMRQDJKXDFD-YUMQZZPRSA-N 0 3 170.256 0.735 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1CCC[C@@H](C)C1 19475144 343055473 /nfs/dbraw/zinc/05/54/73/343055473.db2.gz RHRGYSCEYCBJMG-SFYZADRCSA-N 0 3 170.256 0.592 50 0 ACAAHN CNCC(=O)Nc1cccnc1 19441317 343055545 /nfs/dbraw/zinc/05/55/45/343055545.db2.gz WIQGCSVHYQZMKW-UHFFFAOYSA-N 0 3 165.196 0.240 50 0 ACAAHN CC[C@H](C)[C@@H](N)C(=O)NC(C)C 19474062 343055550 /nfs/dbraw/zinc/05/55/50/343055550.db2.gz VCUPSOZUSVGUIK-JGVFFNPUSA-N 0 3 172.272 0.884 50 0 ACAAHN C[C@H]1CCCN(C(=O)[C@@H](C)N)C1 19475142 343055562 /nfs/dbraw/zinc/05/55/62/343055562.db2.gz RHRGYSCEYCBJMG-JGVFFNPUSA-N 0 3 170.256 0.592 50 0 ACAAHN CC[C@H](C)NC(=O)[C@@H](C)N 19475105 343055687 /nfs/dbraw/zinc/05/56/87/343055687.db2.gz MZBPIBHKPQRGGT-NTSWFWBYSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN CC[C@H](C)NC(=O)[C@H](C)N 19475109 343055758 /nfs/dbraw/zinc/05/57/58/343055758.db2.gz MZBPIBHKPQRGGT-WDSKDSINSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN CNCC(=O)N1CCC[C@@H](C)C1 19476307 343056096 /nfs/dbraw/zinc/05/60/96/343056096.db2.gz RCSTXUPIAHXWGB-MRVPVSSYSA-N 0 3 170.256 0.464 50 0 ACAAHN CC[C@H](C)NC(=O)[C@H](N)C(C)C 19478756 343056107 /nfs/dbraw/zinc/05/61/07/343056107.db2.gz PJSLBNWKRDGEAM-JGVFFNPUSA-N 0 3 172.272 0.884 50 0 ACAAHN CCCCNC(=O)[C@H](N)C(C)C 19483818 343056147 /nfs/dbraw/zinc/05/61/47/343056147.db2.gz YILIABNPUAXNQY-MRVPVSSYSA-N 0 3 172.272 0.886 50 0 ACAAHN CNC(=O)C1(N)CCCCC1 19485965 343056191 /nfs/dbraw/zinc/05/61/91/343056191.db2.gz FALQUGITXCDROJ-UHFFFAOYSA-N 0 3 156.229 0.394 50 0 in-vitro ACAAHN CNCC(=O)Nc1ncc(C)s1 19476293 343056231 /nfs/dbraw/zinc/05/62/31/343056231.db2.gz INBQGTYKPYRGDE-UHFFFAOYSA-N 0 3 185.252 0.609 50 0 ACAAHN CNCC(=O)N1CCCC[C@H]1C 19486714 343056259 /nfs/dbraw/zinc/05/62/59/343056259.db2.gz ZIBDYZPPTTYORP-MRVPVSSYSA-N 0 3 170.256 0.607 50 0 ACAAHN CNCC(=O)N1CCC(C)CC1 19476544 343056404 /nfs/dbraw/zinc/05/64/04/343056404.db2.gz VYHCZXRDPQWGLL-UHFFFAOYSA-N 0 3 170.256 0.464 50 0 ACAAHN CN(C)C(=O)[C@H](N)Cc1ccccc1 19476406 343056440 /nfs/dbraw/zinc/05/64/40/343056440.db2.gz BXCGVAOWUFKCRN-SNVBAGLBSA-N 0 3 192.262 0.645 50 0 in-vitro ACAAHN CC(C)N1CCC([NH3+])(C(=O)[O-])CC1 19509434 343056532 /nfs/dbraw/zinc/05/65/32/343056532.db2.gz KNIHUVGGQCRUDR-UHFFFAOYSA-N 0 3 186.255 0.273 50 0 ACAAHN CNCC(=O)Nc1nccs1 19488022 343056588 /nfs/dbraw/zinc/05/65/88/343056588.db2.gz SRTCQOIADFBXBK-UHFFFAOYSA-N 0 3 171.225 0.301 50 0 in-vitro ACAAHN CCCCN(C)C(=O)CNC 19502919 343056656 /nfs/dbraw/zinc/05/66/56/343056656.db2.gz PJBMEWYJYHWTBO-UHFFFAOYSA-N 0 3 158.245 0.464 50 0 ACAAHN C[C@H]1CCCN(C(=O)CN)C1 19505029 343056746 /nfs/dbraw/zinc/05/67/46/343056746.db2.gz FTQDJJNFBVZHEN-ZETCQYMHSA-N 0 3 156.229 0.204 50 0 ACAAHN CNC(=O)[C@H](N)CC(C)C 19509931 343057033 /nfs/dbraw/zinc/05/70/33/343057033.db2.gz LIBDTAYIDBPBRN-ZCFIWIBFSA-N 0 3 144.218 0.106 50 0 in-vitro ACAAHN CNCC(=O)N1CCCCCC1 19516150 343057067 /nfs/dbraw/zinc/05/70/67/343057067.db2.gz HIFJCOJICKKYHJ-UHFFFAOYSA-N 0 3 170.256 0.608 50 0 ACAAHN Cc1csc(NC(=O)[C@@H](C)N)n1 19516720 343057077 /nfs/dbraw/zinc/05/70/77/343057077.db2.gz MYYKDSYLNCVCBZ-RXMQYKEDSA-N 0 3 185.252 0.737 50 0 ACAAHN CCC(CC)NC(=O)CNC 19517755 343057119 /nfs/dbraw/zinc/05/71/19/343057119.db2.gz RRKPAOCLCFWPRU-UHFFFAOYSA-N 0 3 158.245 0.511 50 0 ACAAHN CNCC(=O)NC1CCCCC1 19513596 343057138 /nfs/dbraw/zinc/05/71/38/343057138.db2.gz KBBYYWYDZXAMOK-UHFFFAOYSA-N 0 3 170.256 0.655 50 0 ACAAHN CNCC(=O)N(C)C1CCCCC1 19512104 343057142 /nfs/dbraw/zinc/05/71/42/343057142.db2.gz BLZHAZBHZDELOI-UHFFFAOYSA-N 0 3 184.283 0.997 50 0 ACAAHN C[C@H](NC(=O)CN)c1ccccc1 19513877 343057173 /nfs/dbraw/zinc/05/71/73/343057173.db2.gz ISKASNLUPTVDNL-QMMMGPOBSA-N 0 3 178.235 0.823 50 0 ACAAHN CNC(=O)[C@@H](N)CC(C)C 19509929 343057175 /nfs/dbraw/zinc/05/71/75/343057175.db2.gz LIBDTAYIDBPBRN-LURJTMIESA-N 0 3 144.218 0.106 50 0 in-vitro ACAAHN C[C@H]1CCCCN1C(=O)CN 19514569 343057234 /nfs/dbraw/zinc/05/72/34/343057234.db2.gz PKURTDDRTXPMFY-ZETCQYMHSA-N 0 3 156.229 0.346 50 0 ACAAHN Cc1nc([C@H]2CCCC[NH2+]2)cc(=O)[n-]1 19685939 343057880 /nfs/dbraw/zinc/05/78/80/343057880.db2.gz UKUHLVVTKTVNDF-MRVPVSSYSA-N 0 3 193.250 0.893 50 0 ACAAHN C[C@H]1CCCN(C(=O)C(C)(C)N)C1 19672508 343057970 /nfs/dbraw/zinc/05/79/70/343057970.db2.gz BFDGVIUAGUGXNN-QMMMGPOBSA-N 0 3 184.283 0.982 50 0 ACAAHN CCCCN(C)C(=O)C(C)(C)N 19672502 343057983 /nfs/dbraw/zinc/05/79/83/343057983.db2.gz LENXOLNHTXDGMK-UHFFFAOYSA-N 0 3 172.272 0.982 50 0 ACAAHN CC(C)NC(=O)C(C)(C)N 19672319 343057990 /nfs/dbraw/zinc/05/79/90/343057990.db2.gz GFFAGXALRYXAJK-UHFFFAOYSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN CCC(=O)N1CCCNCC1 19679918 343058086 /nfs/dbraw/zinc/05/80/86/343058086.db2.gz BFOKZEUBUDXELO-UHFFFAOYSA-N 0 3 156.229 0.218 50 0 in-vitro ACAAHN Cc1nc([C@@H]2CCCC[NH2+]2)cc(=O)[n-]1 19685937 343058108 /nfs/dbraw/zinc/05/81/08/343058108.db2.gz UKUHLVVTKTVNDF-QMMMGPOBSA-N 0 3 193.250 0.893 50 0 ACAAHN CCCCNC(=O)C(C)(C)N 19672325 343058111 /nfs/dbraw/zinc/05/81/11/343058111.db2.gz IETBRYKFJACQSI-UHFFFAOYSA-N 0 3 158.245 0.640 50 0 ACAAHN Cc1cc(=O)[n-]c(C2CC[NH2+]CC2)n1 19686160 343058123 /nfs/dbraw/zinc/05/81/23/343058123.db2.gz AKRZSTHICZPNEU-UHFFFAOYSA-N 0 3 193.250 0.958 50 0 ACAAHN CC[C@H](C)NC(=O)C(C)(C)N 19672331 343058141 /nfs/dbraw/zinc/05/81/41/343058141.db2.gz OGJMBCDNWHNTDD-LURJTMIESA-N 0 3 158.245 0.638 50 0 ACAAHN Cc1nc([C@H]2CCC[NH2+]2)cc(=O)[n-]1 19685943 343058165 /nfs/dbraw/zinc/05/81/65/343058165.db2.gz PSNBYAKIOBJSPM-SSDOTTSWSA-N 0 3 179.223 0.503 50 0 ACAAHN CC1CCN(C(=O)C(C)(C)N)CC1 19672341 343058181 /nfs/dbraw/zinc/05/81/81/343058181.db2.gz WHSIGGAMYXJHLL-UHFFFAOYSA-N 0 3 184.283 0.982 50 0 ACAAHN Cc1nc([C@@H]2CCC[NH2+]2)cc(=O)[n-]1 19685941 343058214 /nfs/dbraw/zinc/05/82/14/343058214.db2.gz PSNBYAKIOBJSPM-ZETCQYMHSA-N 0 3 179.223 0.503 50 0 ACAAHN Cc1cc(=O)cc([C@H]2CNCCO2)[nH]1 19686701 343058467 /nfs/dbraw/zinc/05/84/67/343058467.db2.gz FIKMOWLWEIFIPV-SNVBAGLBSA-N 0 3 194.234 0.757 50 0 ACAAHN CN1CCN(CCCCO)CC1 19691574 343058515 /nfs/dbraw/zinc/05/85/15/343058515.db2.gz GSFOUKVQYFLTRA-UHFFFAOYSA-N 0 3 172.272 0.006 50 0 in-vitro ACAAHN Cc1cc(=O)cc([C@@H]2CNCCO2)[nH]1 19686699 343058543 /nfs/dbraw/zinc/05/85/43/343058543.db2.gz FIKMOWLWEIFIPV-JTQLQIEISA-N 0 3 194.234 0.757 50 0 ACAAHN CNC(=O)CCNCc1ccccc1 19736947 343059450 /nfs/dbraw/zinc/05/94/50/343059450.db2.gz KQCWGCBBBFZBCI-UHFFFAOYSA-N 0 3 192.262 0.912 50 0 ACAAHN CNC(=O)CCNCc1cccnc1 19737024 343060009 /nfs/dbraw/zinc/06/00/09/343060009.db2.gz NVWNLSPWFUKHIH-UHFFFAOYSA-N 0 3 193.250 0.307 50 0 ACAAHN C[C@H]1Nc2ccncc2NC1=O 19763832 343060055 /nfs/dbraw/zinc/06/00/55/343060055.db2.gz QMYSSJDBKNGLKT-RXMQYKEDSA-N 0 3 163.180 0.834 50 0 in-vitro ACAAHN CCCNC(=O)[C@H](N)C(C)C 19802715 343060874 /nfs/dbraw/zinc/06/08/74/343060874.db2.gz ZJBQYKNGNZERTC-SSDOTTSWSA-N 0 3 158.245 0.496 50 0 ACAAHN CNCC(=O)Nc1cccc(C)n1 19814010 343061201 /nfs/dbraw/zinc/06/12/01/343061201.db2.gz RFNHHYNATRILNG-UHFFFAOYSA-N 0 3 179.223 0.548 50 0 ACAAHN CNCC(=O)N(C)c1ccccn1 19814208 343061343 /nfs/dbraw/zinc/06/13/43/343061343.db2.gz NMGYUUWTXRESMX-UHFFFAOYSA-N 0 3 179.223 0.264 50 0 in-vitro ACAAHN CNCC(=O)Nc1ccc(C)cn1 19814040 343061429 /nfs/dbraw/zinc/06/14/29/343061429.db2.gz PREWFIYFJIZHFL-UHFFFAOYSA-N 0 3 179.223 0.548 50 0 ACAAHN CN(C)CCn1cc(N)cn1 19810540 343061577 /nfs/dbraw/zinc/06/15/77/343061577.db2.gz DDAAGLMJYOHBDU-UHFFFAOYSA-N 0 3 154.217 0.027 50 0 ACAAHN CN(CCc1ccccn1)C(=O)CN 19844207 343061933 /nfs/dbraw/zinc/06/19/33/343061933.db2.gz UARNXSMQUXNNEP-UHFFFAOYSA-N 0 3 193.250 0.041 50 0 in-vitro ACAAHN CNCC(=O)Nc1cc(C)ccn1 19844240 343062126 /nfs/dbraw/zinc/06/21/26/343062126.db2.gz MKMXMYQLOQBORD-UHFFFAOYSA-N 0 3 179.223 0.548 50 0 in-vitro ACAAHN CC(C)N1CCOCC1 19872674 343062331 /nfs/dbraw/zinc/06/23/31/343062331.db2.gz XLZMWNWNBXSZKF-UHFFFAOYSA-N 0 3 129.203 0.727 50 0 ACAAHN Cc1ccc(CN)nc1 20357695 343071960 /nfs/dbraw/zinc/07/19/60/343071960.db2.gz NXTVBKWLOZSCQE-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN CN(C)CCNCC(F)(F)F 20056930 343066647 /nfs/dbraw/zinc/06/66/47/343066647.db2.gz XNVDYEHMNIUSNW-UHFFFAOYSA-N 0 3 170.178 0.700 50 0 ACAAHN CN(C)c1ncccc1CN 20215608 343069381 /nfs/dbraw/zinc/06/93/81/343069381.db2.gz LRMLNAXJNYRHHZ-UHFFFAOYSA-N 0 3 151.213 0.606 50 0 in-vitro ACAAHN C[C@H]1CO[C@H](C)CN1 20282330 343070718 /nfs/dbraw/zinc/07/07/18/343070718.db2.gz RPSYMAMREDJAES-NTSWFWBYSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN C[C@H]1CO[C@@H](C)CN1 20282320 343070840 /nfs/dbraw/zinc/07/08/40/343070840.db2.gz RPSYMAMREDJAES-WDSKDSINSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN Cc1nc(C)c(CN)c(C)n1 20274297 343070894 /nfs/dbraw/zinc/07/08/94/343070894.db2.gz BGQDMYHHPFXIPJ-UHFFFAOYSA-N 0 3 151.213 0.861 50 0 in-vitro ACAAHN CC(C)c1nnc(N2CCNCC2)o1 20270614 343070914 /nfs/dbraw/zinc/07/09/14/343070914.db2.gz IQGYCJGHHHJXEF-UHFFFAOYSA-N 0 3 196.254 0.603 50 0 ACAAHN CCc1nnc(N2CCNCC2)o1 20270613 343070925 /nfs/dbraw/zinc/07/09/25/343070925.db2.gz LXZHDYUUZFQRQX-UHFFFAOYSA-N 0 3 182.227 0.042 50 0 ACAAHN CN(C)C(=O)c1cccc(CN)c1 20282784 343070954 /nfs/dbraw/zinc/07/09/54/343070954.db2.gz WONKHTATCMFVOA-UHFFFAOYSA-N 0 3 178.235 0.847 50 0 in-vitro ACAAHN CN(C)CCNc1ncccc1N 20278694 343070999 /nfs/dbraw/zinc/07/09/99/343070999.db2.gz PQGRFOOHSZILMA-UHFFFAOYSA-N 0 3 180.255 0.637 50 0 ACAAHN Cc1ncc2c(n1)CCNC2 20286071 343071324 /nfs/dbraw/zinc/07/13/24/343071324.db2.gz WFGUTPUYXDVQLK-UHFFFAOYSA-N 0 3 149.197 0.431 50 0 in-vitro ACAAHN Cc1cc(CN)nc(N(C)C)n1 20383565 343072419 /nfs/dbraw/zinc/07/24/19/343072419.db2.gz QUTNNKVOFOZWEM-UHFFFAOYSA-N 0 3 166.228 0.310 50 0 in-vitro ACAAHN Cc1nccnc1CN 20418236 343072651 /nfs/dbraw/zinc/07/26/51/343072651.db2.gz UTUQJIYKGCKQHD-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN Cc1nccnc1[C@@H](C)N 20418005 343072897 /nfs/dbraw/zinc/07/28/97/343072897.db2.gz ZSXDATROELJNEU-RXMQYKEDSA-N 0 3 137.186 0.805 50 0 ACAAHN Cc1cc(CN)ncn1 20388253 343072951 /nfs/dbraw/zinc/07/29/51/343072951.db2.gz ZYQONZLGCFLFIG-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN CC1=NO[C@H](CN)C1 20439513 343073139 /nfs/dbraw/zinc/07/31/39/343073139.db2.gz WGEHEKHOMIDZQR-YFKPBYRVSA-N 0 3 114.148 0.110 50 0 in-vitro ACAAHN CC1=NO[C@@H](CN)C1 20439509 343073168 /nfs/dbraw/zinc/07/31/68/343073168.db2.gz WGEHEKHOMIDZQR-RXMQYKEDSA-N 0 3 114.148 0.110 50 0 in-vitro ACAAHN Cc1ncc(CN)cn1 20439187 343073243 /nfs/dbraw/zinc/07/32/43/343073243.db2.gz OYRGKUTZSTXSQS-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN CN(C)c1nc(CN)cs1 20439873 343073399 /nfs/dbraw/zinc/07/33/99/343073399.db2.gz IOXPXNBQZCSGME-UHFFFAOYSA-N 0 3 157.242 0.668 50 0 in-vitro ACAAHN Cc1ccc(CN)c(=O)[nH]1 20438787 343073411 /nfs/dbraw/zinc/07/34/11/343073411.db2.gz JQXJUWBJDXAIEA-UHFFFAOYSA-N 0 3 138.170 0.142 50 0 in-vitro ACAAHN Cc1[nH]nc2c1CNC2 20441128 343073433 /nfs/dbraw/zinc/07/34/33/343073433.db2.gz BRIYFUKTRQTBLR-UHFFFAOYSA-N 0 3 123.159 0.321 50 0 in-vitro ACAAHN CC(C)n1cncc1CN 20440727 343073463 /nfs/dbraw/zinc/07/34/63/343073463.db2.gz MXUAITAQQWCJAR-UHFFFAOYSA-N 0 3 139.202 0.923 50 0 ACAAHN C[C@H]1CNCc2cncnc21 20973376 343074659 /nfs/dbraw/zinc/07/46/59/343074659.db2.gz GPEPSROJJDAKPD-LURJTMIESA-N 0 3 149.197 0.683 50 0 ACAAHN C[C@@H]1CNCc2cncnc21 20973371 343074799 /nfs/dbraw/zinc/07/47/99/343074799.db2.gz GPEPSROJJDAKPD-ZCFIWIBFSA-N 0 3 149.197 0.683 50 0 ACAAHN CN(C)CCNc1ncccn1 21009509 343075279 /nfs/dbraw/zinc/07/52/79/343075279.db2.gz SVSHSGMJDGVZGF-UHFFFAOYSA-N 0 3 166.228 0.450 50 0 ACAAHN Cc1ccc([C@H](O)CN)o1 21949781 343075959 /nfs/dbraw/zinc/07/59/59/343075959.db2.gz LOUYNTQIAKVVPZ-ZCFIWIBFSA-N 0 3 141.170 0.580 50 0 in-vitro ACAAHN Cc1ccc([C@@H](O)CN)o1 21949779 343076198 /nfs/dbraw/zinc/07/61/98/343076198.db2.gz LOUYNTQIAKVVPZ-LURJTMIESA-N 0 3 141.170 0.580 50 0 in-vitro ACAAHN CCC1=NO[C@H](CN)C1 21953382 343076525 /nfs/dbraw/zinc/07/65/25/343076525.db2.gz OSTRPKKMBVWFFI-LURJTMIESA-N 0 3 128.175 0.500 50 0 in-vitro ACAAHN CCC1=NO[C@@H](CN)C1 21953379 343076562 /nfs/dbraw/zinc/07/65/62/343076562.db2.gz OSTRPKKMBVWFFI-ZCFIWIBFSA-N 0 3 128.175 0.500 50 0 in-vitro ACAAHN CCc1[nH]nc2c1CNCC2 21953415 343076578 /nfs/dbraw/zinc/07/65/78/343076578.db2.gz ZLDCRTPWKGHTNK-UHFFFAOYSA-N 0 3 151.213 0.618 50 0 ACAAHN CCc1n[nH]c2c1CNCC2 21953415 343076579 /nfs/dbraw/zinc/07/65/79/343076579.db2.gz ZLDCRTPWKGHTNK-UHFFFAOYSA-N 0 3 151.213 0.618 50 0 ACAAHN CN(C)Cn1ccnc1 22000980 343077739 /nfs/dbraw/zinc/07/77/39/343077739.db2.gz VANQIHUBDZAOOM-UHFFFAOYSA-N 0 3 125.175 0.402 50 0 ACAAHN CN1CCN([C@H]2CCSC2)CC1 22586947 343081594 /nfs/dbraw/zinc/08/15/94/343081594.db2.gz HLTFNMSHGMDKJD-VIFPVBQESA-N 0 3 186.324 0.739 50 0 ACAAHN CN1CCN([C@@H]2CCSC2)CC1 22586943 343081658 /nfs/dbraw/zinc/08/16/58/343081658.db2.gz HLTFNMSHGMDKJD-SECBINFHSA-N 0 3 186.324 0.739 50 0 ACAAHN CC(C)N1CCN(CCO)CC1 22579861 343081798 /nfs/dbraw/zinc/08/17/98/343081798.db2.gz KDYNMWFSJAIPSW-UHFFFAOYSA-N 0 3 172.272 0.005 50 0 in-vitro ACAAHN CC[C@H](C)N1CCN(CCO)CC1 22787018 343082167 /nfs/dbraw/zinc/08/21/67/343082167.db2.gz QCHFTLQCZUMQKJ-JTQLQIEISA-N 0 3 186.299 0.395 50 0 in-vitro ACAAHN CCc1nccc(CN)n1 22861491 343082197 /nfs/dbraw/zinc/08/21/97/343082197.db2.gz UEIRIBHCHQFDDF-UHFFFAOYSA-N 0 3 137.186 0.498 50 0 ACAAHN CC(C)NCc1ncc[nH]1 22861372 343082422 /nfs/dbraw/zinc/08/24/22/343082422.db2.gz OBUWQYBSQNRPLZ-UHFFFAOYSA-N 0 3 139.202 0.908 50 0 ACAAHN CN1CCN([C@@H]2CCC[C@@H]2O)CC1 22936001 343082837 /nfs/dbraw/zinc/08/28/37/343082837.db2.gz QKAMIGVRCHNECO-ZJUUUORDSA-N 0 3 184.283 0.147 50 0 in-vitro ACAAHN CN1CCN([C@@H]2CCC[C@H]2O)CC1 22936006 343082888 /nfs/dbraw/zinc/08/28/88/343082888.db2.gz QKAMIGVRCHNECO-NXEZZACHSA-N 0 3 184.283 0.147 50 0 in-vitro ACAAHN CN1CCN([C@H]2CCC[C@@H]2O)CC1 22936004 343083021 /nfs/dbraw/zinc/08/30/21/343083021.db2.gz QKAMIGVRCHNECO-UWVGGRQHSA-N 0 3 184.283 0.147 50 0 in-vitro ACAAHN CN(C)[C@@H](CN)c1ccccn1 23093905 343083340 /nfs/dbraw/zinc/08/33/40/343083340.db2.gz NBDXPIRRODJPLL-VIFPVBQESA-N 0 3 165.240 0.643 50 0 in-vitro ACAAHN CN(C)[C@H](CN)c1ccccn1 23093908 343083550 /nfs/dbraw/zinc/08/35/50/343083550.db2.gz NBDXPIRRODJPLL-SECBINFHSA-N 0 3 165.240 0.643 50 0 in-vitro ACAAHN CN(C)[C@@H](CN)c1cccnc1 23363450 343083631 /nfs/dbraw/zinc/08/36/31/343083631.db2.gz PEQPPVGTDBKQPE-VIFPVBQESA-N 0 3 165.240 0.643 50 0 in-vitro ACAAHN Cc1cc(O)cc(=O)n1CCN(C)C 23550040 343084106 /nfs/dbraw/zinc/08/41/06/343084106.db2.gz WQVXYKGMAZPAIU-UHFFFAOYSA-N 0 3 196.250 0.424 50 0 ACAAHN c1cc2c(nn1)CCNC2 24190143 343085251 /nfs/dbraw/zinc/08/52/51/343085251.db2.gz WPKKYTFIJLZVPP-UHFFFAOYSA-N 0 3 135.170 0.122 50 0 ACAAHN Cc1ncnc2c1CNCC2 24625305 343086337 /nfs/dbraw/zinc/08/63/37/343086337.db2.gz YYZDYNSUOPWBRV-UHFFFAOYSA-N 0 3 149.197 0.431 50 0 ACAAHN Cc1cc(NN)ncn1 25491323 343086471 /nfs/dbraw/zinc/08/64/71/343086471.db2.gz QZWHXGZANIHORL-UHFFFAOYSA-N 0 3 124.147 0.071 50 0 in-vitro ACAAHN O=c1cc[nH]c2c1CNCC2 24625071 343086574 /nfs/dbraw/zinc/08/65/74/343086574.db2.gz NFECZQYPXCGRHI-UHFFFAOYSA-N 0 3 150.181 0.021 50 0 ACAAHN Cc1cc(N(C)C)nc(N)n1 25494529 343087025 /nfs/dbraw/zinc/08/70/25/343087025.db2.gz RMTCWOLYVMOKBR-UHFFFAOYSA-N 0 3 152.201 0.433 50 0 in-vitro ACAAHN Cc1[nH]nc2c1CNCC2 26051128 343087497 /nfs/dbraw/zinc/08/74/97/343087497.db2.gz SKNBYROUCJKRDB-UHFFFAOYSA-N 0 3 137.186 0.364 50 0 in-vitro ACAAHN Cc1n[nH]c2c1CNCC2 26051128 343087500 /nfs/dbraw/zinc/08/75/00/343087500.db2.gz SKNBYROUCJKRDB-UHFFFAOYSA-N 0 3 137.186 0.364 50 0 in-vitro ACAAHN Cc1cc(C)c(N)c(N)n1 26438408 343087759 /nfs/dbraw/zinc/08/77/59/343087759.db2.gz KOFVAOOMAVAGHM-UHFFFAOYSA-N 0 3 137.186 0.863 50 0 ACAAHN Cc1cncc(CN)c1 26461312 343088480 /nfs/dbraw/zinc/08/84/80/343088480.db2.gz ZKAUZQFUIATOQP-UHFFFAOYSA-N 0 3 122.171 0.849 50 0 in-vitro ACAAHN CNCC(=O)NCc1cccs1 26475986 343088787 /nfs/dbraw/zinc/08/87/87/343088787.db2.gz KIRHOFNHFIIWTR-UHFFFAOYSA-N 0 3 184.264 0.584 50 0 ACAAHN CC(C)n1nccc1CN 26546955 343089939 /nfs/dbraw/zinc/08/99/39/343089939.db2.gz NUVNGCYOZPTKQS-UHFFFAOYSA-N 0 3 139.202 0.923 50 0 ACAAHN CCc1nn(C)cc1CN 26545424 343089989 /nfs/dbraw/zinc/08/99/89/343089989.db2.gz OMBFBHQSTJWJJK-UHFFFAOYSA-N 0 3 139.202 0.441 50 0 in-vitro ACAAHN CC(C)n1ccc(CN)n1 26547103 343090425 /nfs/dbraw/zinc/09/04/25/343090425.db2.gz DWVZJJWBGYDTEZ-UHFFFAOYSA-N 0 3 139.202 0.923 50 0 in-vitro ACAAHN Cc1cnc(N2CCNCC2)s1 26898768 343090810 /nfs/dbraw/zinc/09/08/10/343090810.db2.gz QBAIDZGUOXGFNA-UHFFFAOYSA-N 0 3 183.280 0.861 50 0 in-vitro ACAAHN CC[C@@H](N)C(=O)N1CCCCC1 27555344 343091273 /nfs/dbraw/zinc/09/12/73/343091273.db2.gz ZCICKIPNYNVXMI-MRVPVSSYSA-N 0 3 170.256 0.736 50 0 ACAAHN C[C@H]1CCc2n[nH]c(CN)c21 28378448 343091923 /nfs/dbraw/zinc/09/19/23/343091923.db2.gz TUTVKVDUCUQWSK-YFKPBYRVSA-N 0 3 151.213 0.918 50 0 ACAAHN Cc1c[nH]c(CN)c(C)c1=O 30714347 343092747 /nfs/dbraw/zinc/09/27/47/343092747.db2.gz FRFBKMMQVOHTOP-UHFFFAOYSA-N 0 3 152.197 0.450 50 0 ACAAHN CN(C)Cc1nc(CN)cs1 30714450 343092789 /nfs/dbraw/zinc/09/27/89/343092789.db2.gz RVBGKHIIBCJMIE-UHFFFAOYSA-N 0 3 171.269 0.663 50 0 in-vitro ACAAHN CC1(C)CNCc2c[nH]nc21 30678297 343093067 /nfs/dbraw/zinc/09/30/67/343093067.db2.gz AWAIVNAATBOZNA-UHFFFAOYSA-N 0 3 151.213 0.791 50 0 in-vitro ACAAHN Cc1nnc(N2CCNCC2)s1 31978339 343094810 /nfs/dbraw/zinc/09/48/10/343094810.db2.gz AXYOQFCCRRADTR-UHFFFAOYSA-N 0 3 184.268 0.256 50 0 ACAAHN C[C@H]1COC(C)(C)CN1 32005357 343095261 /nfs/dbraw/zinc/09/52/61/343095261.db2.gz PTLYPPYIFLTLSU-LURJTMIESA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN C[C@H]1C[C@@H](C)CN([C@@H](C)C(N)=O)C1 32023648 343097115 /nfs/dbraw/zinc/09/71/15/343097115.db2.gz NEMZPKYPNPZWHB-YIZRAAEISA-N 0 3 184.283 0.838 50 0 ACAAHN CC1CCN([C@H](C)C(N)=O)CC1 32023547 343097123 /nfs/dbraw/zinc/09/71/23/343097123.db2.gz HUBXBOUOLUITDJ-MRVPVSSYSA-N 0 3 170.256 0.592 50 0 ACAAHN C[C@H]1CCCN([C@@H](C)C(N)=O)C1 32023535 343097288 /nfs/dbraw/zinc/09/72/88/343097288.db2.gz PNFJLSHWBWNVQQ-YUMQZZPRSA-N 0 3 170.256 0.592 50 0 ACAAHN C[C@H](C(N)=O)N1CCCCC1 32016253 343097315 /nfs/dbraw/zinc/09/73/15/343097315.db2.gz HUKJYNXDTWJWQN-SSDOTTSWSA-N 0 3 156.229 0.346 50 0 ACAAHN CC(C)[C@@H]1CC(=O)CCN1 32299189 343102042 /nfs/dbraw/zinc/10/20/42/343102042.db2.gz XIZBDGDHOCXWOJ-QMMMGPOBSA-N 0 3 141.214 0.964 50 0 in-vitro ACAAHN C[C@H]1NCCO[C@@H]1C 32302115 343102131 /nfs/dbraw/zinc/10/21/31/343102131.db2.gz LTJFPCBECZHXNS-PHDIDXHHSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN CNC(=O)CN1CCC(C)CC1 32668150 343103032 /nfs/dbraw/zinc/10/30/32/343103032.db2.gz WJSITFWMUQEBDZ-UHFFFAOYSA-N 0 3 170.256 0.464 50 0 in-vitro ACAAHN CNC(=O)CN1CCCCCC1 32668101 343103107 /nfs/dbraw/zinc/10/31/07/343103107.db2.gz BKCGBGGLOJSPJA-UHFFFAOYSA-N 0 3 170.256 0.608 50 0 ACAAHN CN(CC(N)=O)C1CCCC1 32843183 343103395 /nfs/dbraw/zinc/10/33/95/343103395.db2.gz UAHZKFSPRMQRTQ-UHFFFAOYSA-N 0 3 156.229 0.346 50 0 in-vitro ACAAHN C[C@H]1CCCC[C@@H]1N(C)CC(N)=O 32777660 343103448 /nfs/dbraw/zinc/10/34/48/343103448.db2.gz XSFNDOMZJAFXNW-IUCAKERBSA-N 0 3 184.283 0.982 50 0 ACAAHN C[C@H]1CCCC[C@H]1N(C)CC(N)=O 32777663 343103518 /nfs/dbraw/zinc/10/35/18/343103518.db2.gz XSFNDOMZJAFXNW-DTWKUNHWSA-N 0 3 184.283 0.982 50 0 ACAAHN Cc1cc2n(n1)CCCNC2 33414686 343104616 /nfs/dbraw/zinc/10/46/16/343104616.db2.gz OJZBMSBCDUGTHS-UHFFFAOYSA-N 0 3 151.213 0.685 50 0 ACAAHN CC1=NO[C@@](C)(CN)C1 33414646 343104750 /nfs/dbraw/zinc/10/47/50/343104750.db2.gz GDFCBGWOVRCZAD-ZCFIWIBFSA-N 0 3 128.175 0.500 50 0 ACAAHN CN(C)C[C@@H]1CCCO1 33506139 343104978 /nfs/dbraw/zinc/10/49/78/343104978.db2.gz JKAJLDZOBJSTEW-ZETCQYMHSA-N 0 3 129.203 0.727 50 0 ACAAHN CN(C)C[C@H]1CCCO1 33506140 343105241 /nfs/dbraw/zinc/10/52/41/343105241.db2.gz JKAJLDZOBJSTEW-SSDOTTSWSA-N 0 3 129.203 0.727 50 0 ACAAHN Cc1nc(Cl)cc(NN)n1 34100878 343110540 /nfs/dbraw/zinc/11/05/40/343110540.db2.gz FSVBHXYINVNNKS-UHFFFAOYSA-N 0 3 158.592 0.724 50 0 ACAAHN CN1C(=O)[C@H](N)CCc2ccccc21 34188485 343112852 /nfs/dbraw/zinc/11/28/52/343112852.db2.gz RMKCDKXXFTYREG-SECBINFHSA-N 0 3 190.246 0.923 50 0 in-vitro ACAAHN CN1C(=O)[C@@H](N)CCc2ccccc21 34188484 343113000 /nfs/dbraw/zinc/11/30/00/343113000.db2.gz RMKCDKXXFTYREG-VIFPVBQESA-N 0 3 190.246 0.923 50 0 in-vitro ACAAHN Cc1cccc(C(=N)N)n1 34257769 343114858 /nfs/dbraw/zinc/11/48/58/343114858.db2.gz PIZYALZCFPRXAD-UHFFFAOYSA-N 0 3 135.170 0.674 50 0 in-vitro ACAAHN CNCC(=O)Nc1ccc(O)cc1 35047772 343127414 /nfs/dbraw/zinc/12/74/14/343127414.db2.gz PRHFXMQJARQDAU-UHFFFAOYSA-N 0 3 180.207 0.550 50 0 in-vitro ACAAHN CN(C(=O)CN)C1CCCCC1 35219717 343130248 /nfs/dbraw/zinc/13/02/48/343130248.db2.gz MGXJYIVUEUQMEP-UHFFFAOYSA-N 0 3 170.256 0.736 50 0 in-vitro ACAAHN C[C@H](N)c1ncc[nH]1 35255571 343130856 /nfs/dbraw/zinc/13/08/56/343130856.db2.gz IIRFPANPYNPFMC-BYPYZUCNSA-N 0 3 111.148 0.429 50 0 in-vitro ACAAHN CN(C)[C@@H](CN)c1ccncc1 35287514 343131744 /nfs/dbraw/zinc/13/17/44/343131744.db2.gz OOPUPYCUQJHUPK-VIFPVBQESA-N 0 3 165.240 0.643 50 0 in-vitro ACAAHN CN(C)[C@H](CN)c1ccncc1 35287515 343131820 /nfs/dbraw/zinc/13/18/20/343131820.db2.gz OOPUPYCUQJHUPK-SECBINFHSA-N 0 3 165.240 0.643 50 0 in-vitro ACAAHN C[S@](=O)c1ccc(CN)cc1 35287563 343131905 /nfs/dbraw/zinc/13/19/05/343131905.db2.gz OVDPJXUHQXPHIX-LLVKDONJSA-N 0 3 169.249 0.883 50 0 in-vitro ACAAHN Cc1ccc([C@@H](N)CN)o1 35677099 343136560 /nfs/dbraw/zinc/13/65/60/343136560.db2.gz HVRFFLOYIZGOTK-LURJTMIESA-N 0 3 140.186 0.547 50 0 in-vitro ACAAHN C[C@H](NC(=O)CN)c1ccccn1 35694999 343137031 /nfs/dbraw/zinc/13/70/31/343137031.db2.gz GEASRHSCIVTSMS-ZETCQYMHSA-N 0 3 179.223 0.218 50 0 ACAAHN CN(C)C[C@H](O)c1ccc(O)cc1 35986313 343140060 /nfs/dbraw/zinc/14/00/60/343140060.db2.gz WMSYKJQBWJUMLL-JTQLQIEISA-N 0 3 181.235 0.987 50 0 ACAAHN CN(C)C1CC[NH+](CC(=O)[O-])CC1 36192544 343141626 /nfs/dbraw/zinc/14/16/26/343141626.db2.gz CFNRPCZEHZEFLA-UHFFFAOYSA-N 0 3 186.255 0.097 50 0 ACAAHN C[N@H+](CCC(=O)[O-])C1CCNCC1 36301532 343143306 /nfs/dbraw/zinc/14/33/06/343143306.db2.gz YUKYIMWACWFALZ-UHFFFAOYSA-N 0 3 186.255 0.145 50 0 ACAAHN C[N@@H+](CCC(=O)[O-])C1CCNCC1 36301532 343143309 /nfs/dbraw/zinc/14/33/09/343143309.db2.gz YUKYIMWACWFALZ-UHFFFAOYSA-N 0 3 186.255 0.145 50 0 ACAAHN CN(CCC(=O)[O-])C1CC[NH2+]CC1 36301532 343143310 /nfs/dbraw/zinc/14/33/10/343143310.db2.gz YUKYIMWACWFALZ-UHFFFAOYSA-N 0 3 186.255 0.145 50 0 ACAAHN C[C@@H]1O[C@H](O)CC[C@H]1N(C)C 36404186 343144805 /nfs/dbraw/zinc/14/48/05/343144805.db2.gz OSOMGRACWFYJNS-RNJXMRFFSA-N 0 3 159.229 0.434 50 0 ACAAHN Cc1nn(C)c2ncc(CN)cc12 36379955 343144989 /nfs/dbraw/zinc/14/49/89/343144989.db2.gz QBNWQDQVJPAFGA-UHFFFAOYSA-N 0 3 176.223 0.735 50 0 ACAAHN CC[C@@H]1CNC[C@@H](C)O1 36673146 343147014 /nfs/dbraw/zinc/14/70/14/343147014.db2.gz JEIHFHDCQHZFAO-RNFRBKRXSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC[C@H]1CNC[C@H](C)O1 36673145 343147079 /nfs/dbraw/zinc/14/70/79/343147079.db2.gz JEIHFHDCQHZFAO-BQBZGAKWSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC[C@H]1CNC[C@@H](C)O1 36673147 343147319 /nfs/dbraw/zinc/14/73/19/343147319.db2.gz JEIHFHDCQHZFAO-RQJHMYQMSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC[C@@H]1CNC[C@H](C)O1 36673144 343147353 /nfs/dbraw/zinc/14/73/53/343147353.db2.gz JEIHFHDCQHZFAO-NKWVEPMBSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC[C@@H](N)C(=O)N1CCCC1 36870991 343151299 /nfs/dbraw/zinc/15/12/99/343151299.db2.gz LSMYTQPMEHMSCJ-SSDOTTSWSA-N 0 3 156.229 0.346 50 0 ACAAHN CC[C@H](N)C(=O)N1CCCC1 36870990 343151302 /nfs/dbraw/zinc/15/13/02/343151302.db2.gz LSMYTQPMEHMSCJ-ZETCQYMHSA-N 0 3 156.229 0.346 50 0 ACAAHN CC[C@@H](N)C(=O)N(C)Cc1ccco1 36871720 343151657 /nfs/dbraw/zinc/15/16/57/343151657.db2.gz KESOUVLTWJENSJ-SECBINFHSA-N 0 3 196.250 0.975 50 0 ACAAHN CC[C@H](N)C(=O)N(C)Cc1ccco1 36871719 343151663 /nfs/dbraw/zinc/15/16/63/343151663.db2.gz KESOUVLTWJENSJ-VIFPVBQESA-N 0 3 196.250 0.975 50 0 ACAAHN CC[C@H](N)C(=O)NC(C)C 36871010 343151782 /nfs/dbraw/zinc/15/17/82/343151782.db2.gz NBUVGYHBTQAFMN-LURJTMIESA-N 0 3 144.218 0.248 50 0 ACAAHN CCC[C@H](N)C(=O)NCC(F)(F)F 36873000 343152051 /nfs/dbraw/zinc/15/20/51/343152051.db2.gz FEUKZZYQNQEDSE-YFKPBYRVSA-N 0 3 198.188 0.792 50 0 ACAAHN CC(C)[C@@H](N)c1nnc2n1CCC2 36896129 343153094 /nfs/dbraw/zinc/15/30/94/343153094.db2.gz DVVZQDQWNMAEIH-MRVPVSSYSA-N 0 3 180.255 0.880 50 0 in-vitro ACAAHN CC(C)[C@H](N)c1nnc2n1CCC2 36896128 343153349 /nfs/dbraw/zinc/15/33/49/343153349.db2.gz DVVZQDQWNMAEIH-QMMMGPOBSA-N 0 3 180.255 0.880 50 0 in-vitro ACAAHN Cc1n[nH]cc1CN[C@@H](C)CO 36901751 343153605 /nfs/dbraw/zinc/15/36/05/343153605.db2.gz RTEGGKHVTAVZQY-LURJTMIESA-N 0 3 169.228 0.189 50 0 ACAAHN Cc1n[nH]cc1CN[C@H](C)CO 36901752 343153996 /nfs/dbraw/zinc/15/39/96/343153996.db2.gz RTEGGKHVTAVZQY-ZCFIWIBFSA-N 0 3 169.228 0.189 50 0 ACAAHN CC[C@H](N)c1ncc[nH]1 36912367 343154285 /nfs/dbraw/zinc/15/42/85/343154285.db2.gz IAADPEJYEZPFOT-YFKPBYRVSA-N 0 3 125.175 0.820 50 0 in-vitro ACAAHN CC[C@@H]1CN[C@@H](C)CO1 36986448 343156678 /nfs/dbraw/zinc/15/66/78/343156678.db2.gz WISZZHKHSREDOZ-NKWVEPMBSA-N 0 3 129.203 0.773 50 0 ACAAHN CC[C@H]1CN[C@H](C)CO1 36986447 343156837 /nfs/dbraw/zinc/15/68/37/343156837.db2.gz WISZZHKHSREDOZ-RQJHMYQMSA-N 0 3 129.203 0.773 50 0 ACAAHN CC[C@@H]1CN[C@H](C)CO1 36986446 343156887 /nfs/dbraw/zinc/15/68/87/343156887.db2.gz WISZZHKHSREDOZ-RNFRBKRXSA-N 0 3 129.203 0.773 50 0 ACAAHN CC[C@H]1CN[C@@H](C)CO1 36986449 343156940 /nfs/dbraw/zinc/15/69/40/343156940.db2.gz WISZZHKHSREDOZ-BQBZGAKWSA-N 0 3 129.203 0.773 50 0 ACAAHN CC[C@H]1CCCCN1C(=O)CNC 37022411 343157493 /nfs/dbraw/zinc/15/74/93/343157493.db2.gz SBCVYJRPZBKSQP-VIFPVBQESA-N 0 3 184.283 0.997 50 0 ACAAHN CC[C@@H]1CCCCN1C(=O)CN 37022788 343157760 /nfs/dbraw/zinc/15/77/60/343157760.db2.gz ZREYPZSYOSDWQM-MRVPVSSYSA-N 0 3 170.256 0.736 50 0 ACAAHN CC[C@H]1CCCCN1C(=O)CN 37022789 343158118 /nfs/dbraw/zinc/15/81/18/343158118.db2.gz ZREYPZSYOSDWQM-QMMMGPOBSA-N 0 3 170.256 0.736 50 0 ACAAHN CNCC(=O)NCC1CCCCC1 37247583 343164418 /nfs/dbraw/zinc/16/44/18/343164418.db2.gz PNOUVJAHTPRAOK-UHFFFAOYSA-N 0 3 184.283 0.902 50 0 ACAAHN CN(C)Cc1ccc(C(N)=O)cc1N 37272765 343165392 /nfs/dbraw/zinc/16/53/92/343165392.db2.gz UGHUFQTXEZGDKQ-UHFFFAOYSA-N 0 3 193.250 0.429 50 0 in-vitro ACAAHN Cc1c[nH]c([C@H](C)N)n1 37412393 343168092 /nfs/dbraw/zinc/16/80/92/343168092.db2.gz KLZMGVSSVJMZJW-YFKPBYRVSA-N 0 3 125.175 0.738 50 0 ACAAHN CN(C)CCn1ccc(N)n1 37418668 343168222 /nfs/dbraw/zinc/16/82/22/343168222.db2.gz QKZGPGWTHXRTLI-UHFFFAOYSA-N 0 3 154.217 0.027 50 0 in-vitro ACAAHN Cc1c[nH]c([C@@H](C)N)n1 37412391 343168293 /nfs/dbraw/zinc/16/82/93/343168293.db2.gz KLZMGVSSVJMZJW-RXMQYKEDSA-N 0 3 125.175 0.738 50 0 ACAAHN C[C@H](N)c1cnccn1 37467081 343169606 /nfs/dbraw/zinc/16/96/06/343169606.db2.gz IIGXIHLJMZQHJY-YFKPBYRVSA-N 0 3 123.159 0.496 50 0 in-vitro ACAAHN CC[C@H](N)c1cnccn1 37467057 343169636 /nfs/dbraw/zinc/16/96/36/343169636.db2.gz UIIGJODTCNZNMA-LURJTMIESA-N 0 3 137.186 0.886 50 0 in-vitro ACAAHN CC[C@@H](N)c1cnccn1 37467059 343169644 /nfs/dbraw/zinc/16/96/44/343169644.db2.gz UIIGJODTCNZNMA-ZCFIWIBFSA-N 0 3 137.186 0.886 50 0 in-vitro ACAAHN CNC(=O)C1(N)CCCC1 37479354 343171032 /nfs/dbraw/zinc/17/10/32/343171032.db2.gz NUFPVTFPTQJADB-UHFFFAOYSA-N 0 3 142.202 0.004 50 0 in-vitro ACAAHN C[C@H](O)COc1ccccc1CN 37698940 343176389 /nfs/dbraw/zinc/17/63/89/343176389.db2.gz NRKBCUWYPHVOOA-QMMMGPOBSA-N 0 3 181.235 0.905 50 0 in-vitro ACAAHN CN(CCO)c1ccccc1CN 37899042 343179610 /nfs/dbraw/zinc/17/96/10/343179610.db2.gz SDLNERINWWHAQF-UHFFFAOYSA-N 0 3 180.251 0.574 50 0 ACAAHN CC[C@@](N)(C(N)=O)C(C)C 37941142 343182478 /nfs/dbraw/zinc/18/24/78/343182478.db2.gz VQRGIKOEKZMKNF-ZETCQYMHSA-N 0 3 144.218 0.235 50 0 in-vitro ACAAHN CC[C@](N)(C(N)=O)C(C)C 37941141 343182507 /nfs/dbraw/zinc/18/25/07/343182507.db2.gz VQRGIKOEKZMKNF-SSDOTTSWSA-N 0 3 144.218 0.235 50 0 in-vitro ACAAHN Cc1cccc([C@@H](N)CO)c1 38124649 343185346 /nfs/dbraw/zinc/18/53/46/343185346.db2.gz RJJLTGSKFNJQCZ-VIFPVBQESA-N 0 3 151.209 0.987 50 0 ACAAHN CC[C@@H]1CNCCC1=O 38250897 343186331 /nfs/dbraw/zinc/18/63/31/343186331.db2.gz OIKJFJVXBZTLGL-ZCFIWIBFSA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN Cc1ccn2cc(CN)nc2n1 38549152 343189540 /nfs/dbraw/zinc/18/95/40/343189540.db2.gz KGRHXISGGVDCLF-UHFFFAOYSA-N 0 3 162.196 0.496 50 0 ACAAHN CCc1cccc(C(=N)N)n1 39049936 343193846 /nfs/dbraw/zinc/19/38/46/343193846.db2.gz HHFXGWXBMIOISW-UHFFFAOYSA-N 0 3 149.197 0.928 50 0 ACAAHN C[C@]1(C(N)=O)CCCCN1 39064154 343195466 /nfs/dbraw/zinc/19/54/66/343195466.db2.gz UJJZRIQSYSSYFS-SSDOTTSWSA-N 0 3 142.202 0.004 50 0 in-vitro ACAAHN CC(C)N1CCC[C@H]1C(N)=O 39065080 343195974 /nfs/dbraw/zinc/19/59/74/343195974.db2.gz HRJKYJQVBJYEBH-ZETCQYMHSA-N 0 3 156.229 0.345 50 0 ACAAHN Cc1ncn(C)c1N 39122782 343202730 /nfs/dbraw/zinc/20/27/30/343202730.db2.gz GHXKHKWEVUKGHR-UHFFFAOYSA-N 0 3 111.148 0.311 50 0 in-vitro ACAAHN C[C@H](N)c1c[nH]cn1 39132791 343203119 /nfs/dbraw/zinc/20/31/19/343203119.db2.gz ZHELUGTZRQNNNL-BYPYZUCNSA-N 0 3 111.148 0.429 50 0 in-vitro ACAAHN CN(C)c1ccc(N)c(N)n1 39310574 343210328 /nfs/dbraw/zinc/21/03/28/343210328.db2.gz SBFIIMQCNYORSQ-UHFFFAOYSA-N 0 3 152.201 0.312 50 0 ACAAHN NCc1cc[nH]n1 39363549 343211183 /nfs/dbraw/zinc/21/11/83/343211183.db2.gz NFVHOMLFDUHIEV-SCSAIBSYSA-N 0 3 97.121 0.293 50 0 ACAAHN NCc1cc[nH]n1 39363548 343211281 /nfs/dbraw/zinc/21/12/81/343211281.db2.gz NFVHOMLFDUHIEV-BYPYZUCNSA-N 0 3 97.121 0.293 50 0 ACAAHN C[C@H]1CCCN(CC(=O)N(C)C)C1 40161804 343215326 /nfs/dbraw/zinc/21/53/26/343215326.db2.gz HOBYEBJOSXGTHC-VIFPVBQESA-N 0 3 184.283 0.807 50 0 ACAAHN CC(C)[C@@H]1COCCN1 40449034 343218629 /nfs/dbraw/zinc/21/86/29/343218629.db2.gz ICNOQWMTDGMVGW-ZETCQYMHSA-N 0 3 129.203 0.631 50 0 in-vitro ACAAHN CC(C)[C@H]1COCCN1 40449035 343218765 /nfs/dbraw/zinc/21/87/65/343218765.db2.gz ICNOQWMTDGMVGW-SSDOTTSWSA-N 0 3 129.203 0.631 50 0 in-vitro ACAAHN Cc1nc2c([nH]1)CNCC2 40448756 343218922 /nfs/dbraw/zinc/21/89/22/343218922.db2.gz CVDDYBUFDUAOJL-UHFFFAOYSA-N 0 3 137.186 0.364 50 0 in-vitro ACAAHN CC(C)OC[C@@H]1CNCCO1 40542840 343220048 /nfs/dbraw/zinc/22/00/48/343220048.db2.gz SLPUHYSYZSKHFL-QMMMGPOBSA-N 0 3 159.229 0.400 50 0 in-vitro ACAAHN Cc1ncncc1[C@@H](C)N 40542616 343220174 /nfs/dbraw/zinc/22/01/74/343220174.db2.gz PDRFTFDMIONXGA-RXMQYKEDSA-N 0 3 137.186 0.805 50 0 in-vitro ACAAHN CC(C)OC[C@H]1CNCCO1 40542843 343220215 /nfs/dbraw/zinc/22/02/15/343220215.db2.gz SLPUHYSYZSKHFL-MRVPVSSYSA-N 0 3 159.229 0.400 50 0 in-vitro ACAAHN CC(C)c1nnc([C@H](C)N)[nH]1 41058550 343228873 /nfs/dbraw/zinc/22/88/73/343228873.db2.gz DRBNIMQCGWBAAI-YFKPBYRVSA-N 0 3 154.217 0.948 50 0 in-vitro ACAAHN CC(C)c1nnc([C@H](C)[NH3+])[n-]1 41058550 343228875 /nfs/dbraw/zinc/22/88/75/343228875.db2.gz DRBNIMQCGWBAAI-YFKPBYRVSA-N 0 3 154.217 0.948 50 0 in-vitro ACAAHN CC(C)c1nnc([C@@H](C)N)[nH]1 41058549 343229261 /nfs/dbraw/zinc/22/92/61/343229261.db2.gz DRBNIMQCGWBAAI-RXMQYKEDSA-N 0 3 154.217 0.948 50 0 in-vitro ACAAHN CC(C)c1nnc([C@@H](C)[NH3+])[n-]1 41058549 343229263 /nfs/dbraw/zinc/22/92/63/343229263.db2.gz DRBNIMQCGWBAAI-RXMQYKEDSA-N 0 3 154.217 0.948 50 0 in-vitro ACAAHN CC(C)c1nnc(C[NH3+])[n-]1 41058547 343229423 /nfs/dbraw/zinc/22/94/23/343229423.db2.gz FRHFXFXZSQDYBC-UHFFFAOYSA-N 0 3 140.190 0.387 50 0 ACAAHN CC1(CN)OCCCO1 41125616 343230469 /nfs/dbraw/zinc/23/04/69/343230469.db2.gz IOKSMCQYNCJYHC-UHFFFAOYSA-N 0 3 131.175 0.098 50 0 in-vitro ACAAHN C[C@H](c1ccccc1)[C@@H](N)C(N)=O 41085125 343230583 /nfs/dbraw/zinc/23/05/83/343230583.db2.gz BUQIBZOVGKPKSN-VXNVDRBHSA-N 0 3 178.235 0.603 50 0 in-vitro ACAAHN C[C@H](c1ccccc1)[C@H](N)C(N)=O 41085122 343230729 /nfs/dbraw/zinc/23/07/29/343230729.db2.gz BUQIBZOVGKPKSN-APPZFPTMSA-N 0 3 178.235 0.603 50 0 in-vitro ACAAHN C[C@H]1CCCCN1CC(=O)N(C)C 41362576 343233143 /nfs/dbraw/zinc/23/31/43/343233143.db2.gz ASZORCMRTYJNPV-VIFPVBQESA-N 0 3 184.283 0.949 50 0 ACAAHN CNC(=O)CN1C[C@@H](C)C[C@H](C)C1 41363032 343233206 /nfs/dbraw/zinc/23/32/06/343233206.db2.gz OQDNVVQCKWELKM-IUCAKERBSA-N 0 3 184.283 0.710 50 0 ACAAHN CC(C)[C@H](N)c1nc[nH]n1 42040908 343237500 /nfs/dbraw/zinc/23/75/00/343237500.db2.gz JNAWOXFYVZVZJF-YFKPBYRVSA-N 0 3 140.190 0.461 50 0 in-vitro ACAAHN CC(C)[C@H](N)c1nnc[nH]1 42040908 343237501 /nfs/dbraw/zinc/23/75/01/343237501.db2.gz JNAWOXFYVZVZJF-YFKPBYRVSA-N 0 3 140.190 0.461 50 0 in-vitro ACAAHN CC[C@@H](N)c1nc[nH]n1 42041085 343237573 /nfs/dbraw/zinc/23/75/73/343237573.db2.gz JVRJGKGIUIZPDE-SCSAIBSYSA-N 0 3 126.163 0.215 50 0 in-vitro ACAAHN CC[C@@H](N)c1nnc[nH]1 42041085 343237575 /nfs/dbraw/zinc/23/75/75/343237575.db2.gz JVRJGKGIUIZPDE-SCSAIBSYSA-N 0 3 126.163 0.215 50 0 in-vitro ACAAHN CC[C@H](N)c1nc[nH]n1 42041082 343237600 /nfs/dbraw/zinc/23/76/00/343237600.db2.gz JVRJGKGIUIZPDE-BYPYZUCNSA-N 0 3 126.163 0.215 50 0 in-vitro ACAAHN CC[C@H](N)c1nnc[nH]1 42041082 343237602 /nfs/dbraw/zinc/23/76/02/343237602.db2.gz JVRJGKGIUIZPDE-BYPYZUCNSA-N 0 3 126.163 0.215 50 0 in-vitro ACAAHN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@H](N)C1 42289074 343239728 /nfs/dbraw/zinc/23/97/28/343239728.db2.gz LGHNCFBUACNWBQ-SFYZADRCSA-N 0 3 186.255 0.273 50 0 ACAAHN C[C@H](CC(=O)[O-])[N@H+]1CCC[C@H](N)C1 42289074 343239729 /nfs/dbraw/zinc/23/97/29/343239729.db2.gz LGHNCFBUACNWBQ-SFYZADRCSA-N 0 3 186.255 0.273 50 0 ACAAHN CN(Cc1cnn(C)c1)CC(C)(C)O 42489179 343244260 /nfs/dbraw/zinc/24/42/60/343244260.db2.gz IPPKBDYTUWMVIV-UHFFFAOYSA-N 0 3 197.282 0.623 50 0 ACAAHN CCCCOC1CNC1 42769767 343249035 /nfs/dbraw/zinc/24/90/35/343249035.db2.gz XOQLHGDEBDNAFS-UHFFFAOYSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN CCCCN1CCNCCC1=O 42784333 343249704 /nfs/dbraw/zinc/24/97/04/343249704.db2.gz JMUKCQSAVQHDQY-UHFFFAOYSA-N 0 3 170.256 0.608 50 0 ACAAHN CCc1nc([C@@H]2CNCCO2)n[nH]1 43705450 343259361 /nfs/dbraw/zinc/25/93/61/343259361.db2.gz RUOBZLJWEMZMRP-LURJTMIESA-N 0 3 182.227 0.028 50 0 in-vitro ACAAHN CCc1nnc([C@@H]2CNCCO2)[nH]1 43705450 343259364 /nfs/dbraw/zinc/25/93/64/343259364.db2.gz RUOBZLJWEMZMRP-LURJTMIESA-N 0 3 182.227 0.028 50 0 in-vitro ACAAHN CCc1nnc([C@@H]2C[NH2+]CCO2)[n-]1 43705450 343259367 /nfs/dbraw/zinc/25/93/67/343259367.db2.gz RUOBZLJWEMZMRP-LURJTMIESA-N 0 3 182.227 0.028 50 0 in-vitro ACAAHN CC(C)c1nc([C@@H]2CNCCO2)n[nH]1 43705454 343259525 /nfs/dbraw/zinc/25/95/25/343259525.db2.gz LHFXYMDEEGINSH-ZETCQYMHSA-N 0 3 196.254 0.589 50 0 in-vitro ACAAHN CC(C)c1nnc([C@@H]2CNCCO2)[nH]1 43705454 343259527 /nfs/dbraw/zinc/25/95/27/343259527.db2.gz LHFXYMDEEGINSH-ZETCQYMHSA-N 0 3 196.254 0.589 50 0 in-vitro ACAAHN CC(C)c1n[nH]c([C@@H]2CNCCO2)n1 43705454 343259528 /nfs/dbraw/zinc/25/95/28/343259528.db2.gz LHFXYMDEEGINSH-ZETCQYMHSA-N 0 3 196.254 0.589 50 0 in-vitro ACAAHN CCc1nc([C@H]2CNCCO2)n[nH]1 43705451 343259548 /nfs/dbraw/zinc/25/95/48/343259548.db2.gz RUOBZLJWEMZMRP-ZCFIWIBFSA-N 0 3 182.227 0.028 50 0 in-vitro ACAAHN CCc1nnc([C@H]2CNCCO2)[nH]1 43705451 343259550 /nfs/dbraw/zinc/25/95/50/343259550.db2.gz RUOBZLJWEMZMRP-ZCFIWIBFSA-N 0 3 182.227 0.028 50 0 in-vitro ACAAHN CCc1nnc([C@H]2C[NH2+]CCO2)[n-]1 43705451 343259552 /nfs/dbraw/zinc/25/95/52/343259552.db2.gz RUOBZLJWEMZMRP-ZCFIWIBFSA-N 0 3 182.227 0.028 50 0 in-vitro ACAAHN CCCCNC(=O)CNCC 44288809 343263248 /nfs/dbraw/zinc/26/32/48/343263248.db2.gz CJMHQOWLQPPKBG-UHFFFAOYSA-N 0 3 158.245 0.512 50 0 ACAAHN CC[C@H](N)c1nnc(C)[nH]1 48630571 343275146 /nfs/dbraw/zinc/27/51/46/343275146.db2.gz KWCLNZQGWCJRBO-YFKPBYRVSA-N 0 3 140.190 0.523 50 0 in-vitro ACAAHN CC[C@H]([NH3+])c1nnc(C)[n-]1 48630571 343275147 /nfs/dbraw/zinc/27/51/47/343275147.db2.gz KWCLNZQGWCJRBO-YFKPBYRVSA-N 0 3 140.190 0.523 50 0 in-vitro ACAAHN Cc1ccc(CN)nn1 44682204 343268013 /nfs/dbraw/zinc/26/80/13/343268013.db2.gz VEVZZZIAWSOTML-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN CC1(NC(=O)CN)CCCCC1 45046897 343270533 /nfs/dbraw/zinc/27/05/33/343270533.db2.gz XVTVRSRZFVUZGG-UHFFFAOYSA-N 0 3 170.256 0.784 50 0 in-vitro ACAAHN Cc1ncc(CN)n1C 45206338 343271566 /nfs/dbraw/zinc/27/15/66/343271566.db2.gz YGAHXOAPDMHPMD-UHFFFAOYSA-N 0 3 125.175 0.187 50 0 in-vitro ACAAHN CN1C[C@@H]2C[C@H](C1)C2=O 47845149 343273105 /nfs/dbraw/zinc/27/31/05/343273105.db2.gz SAWKZFSKZRHOJA-OLQVQODUSA-N 0 3 125.171 0.137 50 0 in-vitro ACAAHN CC[C@]1(C)CNCCO1 47845179 343273244 /nfs/dbraw/zinc/27/32/44/343273244.db2.gz DMUXSRMSHNYAGZ-SSDOTTSWSA-N 0 3 129.203 0.775 50 0 in-vitro ACAAHN C[C@H](C1CC1)N(C)CC(=O)NC1CC1 48341302 343274122 /nfs/dbraw/zinc/27/41/22/343274122.db2.gz GJCSFSGDBXWOAT-MRVPVSSYSA-N 0 3 196.294 0.995 50 0 ACAAHN Cc1nnc([C@@H](N)C(C)C)[nH]1 48630518 343274956 /nfs/dbraw/zinc/27/49/56/343274956.db2.gz DAMUUYPNNBQPAR-LURJTMIESA-N 0 3 154.217 0.769 50 0 in-vitro ACAAHN Cc1nnc([C@@H]([NH3+])C(C)C)[n-]1 48630518 343274957 /nfs/dbraw/zinc/27/49/57/343274957.db2.gz DAMUUYPNNBQPAR-LURJTMIESA-N 0 3 154.217 0.769 50 0 in-vitro ACAAHN CC[C@@H](N)c1nnc(C)[nH]1 48630572 343274960 /nfs/dbraw/zinc/27/49/60/343274960.db2.gz KWCLNZQGWCJRBO-RXMQYKEDSA-N 0 3 140.190 0.523 50 0 in-vitro ACAAHN CC[C@@H]([NH3+])c1nnc(C)[n-]1 48630572 343274962 /nfs/dbraw/zinc/27/49/62/343274962.db2.gz KWCLNZQGWCJRBO-RXMQYKEDSA-N 0 3 140.190 0.523 50 0 in-vitro ACAAHN Cc1nc([C@H]2CCCCN2)n[nH]1 48630555 343274982 /nfs/dbraw/zinc/27/49/82/343274982.db2.gz UBKCTLGZRHZIND-SSDOTTSWSA-N 0 3 166.228 0.928 50 0 in-vitro ACAAHN CCc1nnc([C@@H](C)N)[nH]1 48630929 343274989 /nfs/dbraw/zinc/27/49/89/343274989.db2.gz JYXQLWGUUVLZPQ-SCSAIBSYSA-N 0 3 140.190 0.387 50 0 in-vitro ACAAHN CCc1nnc([C@@H](C)[NH3+])[n-]1 48630929 343274991 /nfs/dbraw/zinc/27/49/91/343274991.db2.gz JYXQLWGUUVLZPQ-SCSAIBSYSA-N 0 3 140.190 0.387 50 0 in-vitro ACAAHN CC(C)OCCN1CCC(O)CC1 48695170 343275066 /nfs/dbraw/zinc/27/50/66/343275066.db2.gz ZXOJWVUCNGXOLV-UHFFFAOYSA-N 0 3 187.283 0.868 50 0 in-vitro ACAAHN Cc1nnc([C@H](N)C(C)C)[nH]1 48630517 343275095 /nfs/dbraw/zinc/27/50/95/343275095.db2.gz DAMUUYPNNBQPAR-ZCFIWIBFSA-N 0 3 154.217 0.769 50 0 in-vitro ACAAHN Cc1nnc([C@H]([NH3+])C(C)C)[n-]1 48630517 343275097 /nfs/dbraw/zinc/27/50/97/343275097.db2.gz DAMUUYPNNBQPAR-ZCFIWIBFSA-N 0 3 154.217 0.769 50 0 in-vitro ACAAHN Cc1nnc([C@H]2CCC[NH2+]2)[n-]1 48630553 343275156 /nfs/dbraw/zinc/27/51/56/343275156.db2.gz NYWMQSMKGVCQED-ZCFIWIBFSA-N 0 3 152.201 0.538 50 0 in-vitro ACAAHN CCc1nnc([C@H](C)N)[nH]1 48630930 343275218 /nfs/dbraw/zinc/27/52/18/343275218.db2.gz JYXQLWGUUVLZPQ-BYPYZUCNSA-N 0 3 140.190 0.387 50 0 in-vitro ACAAHN CCc1nnc([C@H](C)[NH3+])[n-]1 48630930 343275220 /nfs/dbraw/zinc/27/52/20/343275220.db2.gz JYXQLWGUUVLZPQ-BYPYZUCNSA-N 0 3 140.190 0.387 50 0 in-vitro ACAAHN Cc1nc([C@@H]2CCCCN2)n[nH]1 48630554 343275252 /nfs/dbraw/zinc/27/52/52/343275252.db2.gz UBKCTLGZRHZIND-ZETCQYMHSA-N 0 3 166.228 0.928 50 0 in-vitro ACAAHN CC(C)n1cc(CN)nn1 50224556 343279766 /nfs/dbraw/zinc/27/97/66/343279766.db2.gz MLGQMJALMNGPSR-UHFFFAOYSA-N 0 3 140.190 0.318 50 0 in-vitro ACAAHN CN(C)Cc1ccc(N)nc1 50792919 343285895 /nfs/dbraw/zinc/28/58/95/343285895.db2.gz SDVRXHFNSQTUGR-UHFFFAOYSA-N 0 3 151.213 0.725 50 0 in-vitro ACAAHN C[C@H](N)C(=O)N1Cc2ccccc2C1 50912408 343287209 /nfs/dbraw/zinc/28/72/09/343287209.db2.gz ROGSNODZJLQUKG-QMMMGPOBSA-N 0 3 190.246 0.876 50 0 in-vitro ACAAHN CN(C)c1cccc(CN)n1 51396487 343290012 /nfs/dbraw/zinc/29/00/12/343290012.db2.gz WSDSLOJOKKCEHE-UHFFFAOYSA-N 0 3 151.213 0.606 50 0 in-vitro ACAAHN CCC(CC)(CN)S(C)(=O)=O 52788910 343306872 /nfs/dbraw/zinc/30/68/72/343306872.db2.gz MRVFJNVEYZQCKW-UHFFFAOYSA-N 0 3 179.285 0.549 50 0 in-vitro ACAAHN CNC(=O)[C@H](N)Cc1ccccc1 52961953 343311873 /nfs/dbraw/zinc/31/18/73/343311873.db2.gz BVRKOQJETMBIDK-SECBINFHSA-N 0 3 178.235 0.302 50 0 in-vitro ACAAHN CNC(=O)[C@@H](N)Cc1ccccc1 52961954 343312184 /nfs/dbraw/zinc/31/21/84/343312184.db2.gz BVRKOQJETMBIDK-VIFPVBQESA-N 0 3 178.235 0.302 50 0 in-vitro ACAAHN Cc1c[nH]c(=O)c(CN)c1 54159002 343319002 /nfs/dbraw/zinc/31/90/02/343319002.db2.gz KHFUKIQTEKCDAF-UHFFFAOYSA-N 0 3 138.170 0.142 50 0 in-vitro ACAAHN Cc1nc[nH]c1CN 54793415 343329225 /nfs/dbraw/zinc/32/92/25/343329225.db2.gz XPOZILPQFAIBOC-UHFFFAOYSA-N 0 3 111.148 0.177 50 0 in-vitro ACAAHN Cc1nnc(SC2CNC2)s1 54931805 343331554 /nfs/dbraw/zinc/33/15/54/343331554.db2.gz VSYXQAQUFLZINT-UHFFFAOYSA-N 0 3 187.293 0.910 50 0 ACAAHN C[C@H]1OCCNC1(C)C 57935222 343338122 /nfs/dbraw/zinc/33/81/22/343338122.db2.gz OAHWEYXHLNJBRW-ZCFIWIBFSA-N 0 3 129.203 0.773 50 0 ACAAHN CC(C)[C@@H]1CNCCO1 57935226 343338146 /nfs/dbraw/zinc/33/81/46/343338146.db2.gz DNBOOEPFXFVICE-ZETCQYMHSA-N 0 3 129.203 0.631 50 0 in-vitro ACAAHN CC(C)[C@H]1CNCCO1 57935229 343338259 /nfs/dbraw/zinc/33/82/59/343338259.db2.gz DNBOOEPFXFVICE-SSDOTTSWSA-N 0 3 129.203 0.631 50 0 in-vitro ACAAHN CC(C)N(C)CC(=O)N1CCCC1 58430720 343339559 /nfs/dbraw/zinc/33/95/59/343339559.db2.gz RRBFGYMWQZNHCL-UHFFFAOYSA-N 0 3 184.283 0.949 50 0 ACAAHN CC(C)N(CC(=O)NC(N)=O)C1CC1 58343378 343339759 /nfs/dbraw/zinc/33/97/59/343339759.db2.gz VNFABKCBZMYSNU-UHFFFAOYSA-N 0 3 199.254 0.054 50 0 ACAAHN CCc1ncc(CN)c(N)n1 59558678 343345793 /nfs/dbraw/zinc/34/57/93/343345793.db2.gz PYPKAWOQNRFELL-UHFFFAOYSA-N 0 3 152.201 0.080 50 0 ACAAHN Nc1ccc([C@H]2CNCCO2)cc1 59704803 343347046 /nfs/dbraw/zinc/34/70/46/343347046.db2.gz GXWFKPDLDBPQEW-SNVBAGLBSA-N 0 3 178.235 0.930 50 0 ACAAHN Nc1ccc([C@@H]2CNCCO2)cc1 59704801 343347095 /nfs/dbraw/zinc/34/70/95/343347095.db2.gz GXWFKPDLDBPQEW-JTQLQIEISA-N 0 3 178.235 0.930 50 0 ACAAHN CN(C)C(=O)[C@H](CN)c1ccccc1 61610966 343357815 /nfs/dbraw/zinc/35/78/15/343357815.db2.gz JVBUGQVYMKHASD-SNVBAGLBSA-N 0 3 192.262 0.817 50 0 in-vitro ACAAHN Cc1cnn(C[C@H]2CNCCO2)c1 62150958 343371815 /nfs/dbraw/zinc/37/18/15/343371815.db2.gz HWQFITQMUYFYKG-SECBINFHSA-N 0 3 181.239 0.180 50 0 in-vitro ACAAHN Cc1cc(C)n(C[C@@H]2CNCCO2)n1 62150959 343371821 /nfs/dbraw/zinc/37/18/21/343371821.db2.gz OGQYGLMJTYQJDL-JTQLQIEISA-N 0 3 195.266 0.488 50 0 in-vitro ACAAHN Cc1cnn(C[C@@H]2CNCCO2)c1 62150956 343372012 /nfs/dbraw/zinc/37/20/12/343372012.db2.gz HWQFITQMUYFYKG-VIFPVBQESA-N 0 3 181.239 0.180 50 0 in-vitro ACAAHN Cc1cc(C)n(C[C@H]2CNCCO2)n1 62150960 343372023 /nfs/dbraw/zinc/37/20/23/343372023.db2.gz OGQYGLMJTYQJDL-SNVBAGLBSA-N 0 3 195.266 0.488 50 0 in-vitro ACAAHN CN1C(=O)C[C@H](N)[C@H]1c1ccccc1 62208807 343372211 /nfs/dbraw/zinc/37/22/11/343372211.db2.gz UTZZNLNGGAJGIA-GXSJLCMTSA-N 0 3 190.246 0.917 50 0 ACAAHN Cc1ccc(CN)c(=O)n1C 62198840 343372398 /nfs/dbraw/zinc/37/23/98/343372398.db2.gz JCSKKGLIARCELD-UHFFFAOYSA-N 0 3 152.197 0.152 50 0 in-vitro ACAAHN CCn1cccc(CN)c1=O 62171183 343372498 /nfs/dbraw/zinc/37/24/98/343372498.db2.gz XYZKSNZMRVOGQA-UHFFFAOYSA-N 0 3 152.197 0.327 50 0 in-vitro ACAAHN Cc1cc(C)n(C)c(=O)c1CN 62198806 343372521 /nfs/dbraw/zinc/37/25/21/343372521.db2.gz XATKIQNSVGLPJO-UHFFFAOYSA-N 0 3 166.224 0.461 50 0 ACAAHN CN1C(=O)C[C@H](N)[C@H]1c1cccnc1 62208991 343372872 /nfs/dbraw/zinc/37/28/72/343372872.db2.gz BOXJMJPCKDUFDJ-WCBMZHEXSA-N 0 3 191.234 0.312 50 0 ACAAHN CC1(C)CN(C(=O)C2CC2)CCN1 62566874 343375117 /nfs/dbraw/zinc/37/51/17/343375117.db2.gz MFLLUTUMZCKQQF-UHFFFAOYSA-N 0 3 182.267 0.607 50 0 in-vitro ACAAHN Cc1nc(N)cc(N(C)C)n1 62715682 343378199 /nfs/dbraw/zinc/37/81/99/343378199.db2.gz DPNVRXQEEAKXSJ-UHFFFAOYSA-N 0 3 152.201 0.433 50 0 ACAAHN CCc1nc(CN)c[nH]1 62820771 343382800 /nfs/dbraw/zinc/38/28/00/343382800.db2.gz YDCBPRUBLDZYBI-UHFFFAOYSA-N 0 3 125.175 0.431 50 0 ACAAHN CC(C)c1nc(CN)c[nH]1 62820772 343382836 /nfs/dbraw/zinc/38/28/36/343382836.db2.gz DLICJYJVGOAGEB-UHFFFAOYSA-N 0 3 139.202 0.992 50 0 ACAAHN C[C@H](C1CC1)N(C)CC(=O)N1CCC1 65564769 343408456 /nfs/dbraw/zinc/40/84/56/343408456.db2.gz OLIGKWVMXYVEKB-SECBINFHSA-N 0 3 196.294 0.949 50 0 ACAAHN CNC(=O)CN(C)[C@H](C)C1CC1 65575320 343408487 /nfs/dbraw/zinc/40/84/87/343408487.db2.gz FNEMRLPVHLIRMU-SSDOTTSWSA-N 0 3 170.256 0.463 50 0 ACAAHN CNC(=O)CN(C)[C@@H](C)C1CC1 65575319 343408561 /nfs/dbraw/zinc/40/85/61/343408561.db2.gz FNEMRLPVHLIRMU-ZETCQYMHSA-N 0 3 170.256 0.463 50 0 ACAAHN CC(C)[C@@H]1CNCCC1=O 66339372 343410354 /nfs/dbraw/zinc/41/03/54/343410354.db2.gz HBVHMFOBWBIFIC-ZETCQYMHSA-N 0 3 141.214 0.821 50 0 in-vitro ACAAHN CC(C)[C@H]1CNCCC1=O 66339376 343410430 /nfs/dbraw/zinc/41/04/30/343410430.db2.gz HBVHMFOBWBIFIC-SSDOTTSWSA-N 0 3 141.214 0.821 50 0 in-vitro ACAAHN CN(C)c1cc2c(nn1)CCNC2 68587327 343411685 /nfs/dbraw/zinc/41/16/85/343411685.db2.gz FUKIEUOIMIWRNK-UHFFFAOYSA-N 0 3 178.239 0.188 50 0 ACAAHN CCn1ccnc1[C@@H](C)N 69048038 343423510 /nfs/dbraw/zinc/42/35/10/343423510.db2.gz SMYLQNPARGATRV-ZCFIWIBFSA-N 0 3 139.202 0.923 50 0 in-vitro ACAAHN CCn1ccnc1[C@H](C)N 69048039 343423519 /nfs/dbraw/zinc/42/35/19/343423519.db2.gz SMYLQNPARGATRV-LURJTMIESA-N 0 3 139.202 0.923 50 0 in-vitro ACAAHN CC(C)(O)c1cnccc1N 69842483 343445450 /nfs/dbraw/zinc/44/54/50/343445450.db2.gz DQIVTQPOFYMBNA-UHFFFAOYSA-N 0 3 152.197 0.891 50 0 ACAAHN NC[C@H]1CC(C2CC2)=NO1 69978211 343463389 /nfs/dbraw/zinc/46/33/89/343463389.db2.gz DRPLXDIHSDKTFX-ZCFIWIBFSA-N 0 3 140.186 0.500 50 0 ACAAHN NC[C@@H]1CC(C2CC2)=NO1 69978209 343463407 /nfs/dbraw/zinc/46/34/07/343463407.db2.gz DRPLXDIHSDKTFX-LURJTMIESA-N 0 3 140.186 0.500 50 0 ACAAHN CC(C)(C)N1CCC[C@@H](N)C1=O 70061965 343471639 /nfs/dbraw/zinc/47/16/39/343471639.db2.gz PXGBGPDRDABIBM-SSDOTTSWSA-N 0 3 170.256 0.735 50 0 ACAAHN CC(C)(C)N1CCC[C@H](N)C1=O 70061964 343471838 /nfs/dbraw/zinc/47/18/38/343471838.db2.gz PXGBGPDRDABIBM-ZETCQYMHSA-N 0 3 170.256 0.735 50 0 ACAAHN CN(C)c1cnc(CN)cn1 70581152 343495125 /nfs/dbraw/zinc/49/51/25/343495125.db2.gz JBICIOACIKMMJM-UHFFFAOYSA-N 0 3 152.201 0.001 50 0 ACAAHN [NH3+]Cc1cc(=O)[n-]c(C2CC2)n1 70628607 343508170 /nfs/dbraw/zinc/50/81/70/343508170.db2.gz NYADEMPSBIUASI-UHFFFAOYSA-N 0 3 165.196 0.106 50 0 ACAAHN CC1(C)CCC(N)(C(N)=O)CC1 70654445 343520345 /nfs/dbraw/zinc/52/03/45/343520345.db2.gz SCEKEGZXSWOPCH-UHFFFAOYSA-N 0 3 170.256 0.769 50 0 ACAAHN CC[C@](C)(CO)NCc1cnn(C)c1 70898579 343540447 /nfs/dbraw/zinc/54/04/47/343540447.db2.gz ODLXIBTZTHYMHZ-SNVBAGLBSA-N 0 3 197.282 0.671 50 0 ACAAHN CC[C@@](C)(CO)NCc1cnn(C)c1 70898572 343540547 /nfs/dbraw/zinc/54/05/47/343540547.db2.gz ODLXIBTZTHYMHZ-JTQLQIEISA-N 0 3 197.282 0.671 50 0 ACAAHN CC[C@@H](N)C(=O)N[C@H]1CCCOC1 71023777 343548745 /nfs/dbraw/zinc/54/87/45/343548745.db2.gz ZPESVZMFGMSOLR-JGVFFNPUSA-N 0 3 186.255 0.019 50 0 ACAAHN CC[C@H](N)C(=O)N[C@@H]1CCCOC1 71023768 343548844 /nfs/dbraw/zinc/54/88/44/343548844.db2.gz ZPESVZMFGMSOLR-SFYZADRCSA-N 0 3 186.255 0.019 50 0 ACAAHN CC[C@H](N)C(=O)N[C@H]1CCCOC1 71023776 343548904 /nfs/dbraw/zinc/54/89/04/343548904.db2.gz ZPESVZMFGMSOLR-YUMQZZPRSA-N 0 3 186.255 0.019 50 0 ACAAHN CC(C)[C@H]1CC(=O)CCN1 71250576 343551146 /nfs/dbraw/zinc/55/11/46/343551146.db2.gz XIZBDGDHOCXWOJ-MRVPVSSYSA-N 0 3 141.214 0.964 50 0 in-vitro ACAAHN CC(C)(C)OC(=O)[C@](C)(N)CN 71186617 343551472 /nfs/dbraw/zinc/55/14/72/343551472.db2.gz BHPYSCPIJNKEPC-MRVPVSSYSA-N 0 3 174.244 0.004 50 0 ACAAHN CN1CCN(C2CCC(=O)CC2)CC1 71256927 343551895 /nfs/dbraw/zinc/55/18/95/343551895.db2.gz NAOHDHPUKPYRAO-UHFFFAOYSA-N 0 3 196.294 0.746 50 0 ACAAHN Cc1ccc([C@](C)(O)CN)o1 71372342 343552176 /nfs/dbraw/zinc/55/21/76/343552176.db2.gz KWVBLNLMSMEPMJ-MRVPVSSYSA-N 0 3 155.197 0.754 50 0 in-vitro ACAAHN C[C@](O)(CN)c1ccco1 71372527 343552405 /nfs/dbraw/zinc/55/24/05/343552405.db2.gz HCEFDRFLECEKNL-ZETCQYMHSA-N 0 3 141.170 0.446 50 0 in-vitro ACAAHN Cc1cc(N2CCNCC2)no1 71478401 343553633 /nfs/dbraw/zinc/55/36/33/343553633.db2.gz XIZNVTWUUCDIDW-UHFFFAOYSA-N 0 3 167.212 0.393 50 0 ACAAHN CC[C@H](N)C(N)=O 71621752 343556877 /nfs/dbraw/zinc/55/68/77/343556877.db2.gz HNNJFUDLLWOVKZ-VKHMYHEASA-N 0 3 102.137 0.259 50 0 in-vitro ACAAHN CCc1nsc(N2CCNCC2)n1 71790742 343559001 /nfs/dbraw/zinc/55/90/01/343559001.db2.gz XWASAOJLRJWZHK-UHFFFAOYSA-N 0 3 198.295 0.510 50 0 in-vitro ACAAHN CC(C)Cn1ccc(CN)n1 72207578 343562487 /nfs/dbraw/zinc/56/24/87/343562487.db2.gz XIIKZYQRJMZSSN-UHFFFAOYSA-N 0 3 153.229 0.998 50 0 ACAAHN CC(C)n1nc2c(cc1=O)CNCC2 72297732 343568439 /nfs/dbraw/zinc/56/84/39/343568439.db2.gz UDXBSHHCONFBBW-UHFFFAOYSA-N 0 3 193.250 0.470 50 0 in-vitro ACAAHN CC[C@H]1CN(C(C)=O)[C@@H](CC)CN1 72293303 343568516 /nfs/dbraw/zinc/56/85/16/343568516.db2.gz WRNDYNIWQCAYOR-UWVGGRQHSA-N 0 3 184.283 0.995 50 0 in-vitro ACAAHN Cc1nc2n(n1)CCC[C@@H]2N 72297334 343568567 /nfs/dbraw/zinc/56/85/67/343568567.db2.gz GREJTVKJTDGUQI-LURJTMIESA-N 0 3 152.201 0.380 50 0 in-vitro ACAAHN Cc1nc2n(n1)CCC[C@H]2N 72297335 343568577 /nfs/dbraw/zinc/56/85/77/343568577.db2.gz GREJTVKJTDGUQI-ZCFIWIBFSA-N 0 3 152.201 0.380 50 0 in-vitro ACAAHN CC[C@H]1CN(C(C)=O)[C@H](CC)CN1 72293302 343568592 /nfs/dbraw/zinc/56/85/92/343568592.db2.gz WRNDYNIWQCAYOR-VHSXEESVSA-N 0 3 184.283 0.995 50 0 in-vitro ACAAHN CC[C@@H]1CN(C(C)=O)[C@H](CC)CN1 72293300 343568711 /nfs/dbraw/zinc/56/87/11/343568711.db2.gz WRNDYNIWQCAYOR-NXEZZACHSA-N 0 3 184.283 0.995 50 0 in-vitro ACAAHN CC[C@H]1CN[C@H](CC)CN1C(C)=O 72293301 343568818 /nfs/dbraw/zinc/56/88/18/343568818.db2.gz WRNDYNIWQCAYOR-ZJUUUORDSA-N 0 3 184.283 0.995 50 0 in-vitro ACAAHN Cc1nnc2n1CCC[C@@H]2N 72313242 343569232 /nfs/dbraw/zinc/56/92/32/343569232.db2.gz YRQUFBNVMMTCEX-LURJTMIESA-N 0 3 152.201 0.380 50 0 in-vitro ACAAHN Cc1nnc2n1CCC[C@H]2N 72313243 343569304 /nfs/dbraw/zinc/56/93/04/343569304.db2.gz YRQUFBNVMMTCEX-ZCFIWIBFSA-N 0 3 152.201 0.380 50 0 in-vitro ACAAHN CN1C(=O)[C@@H]2CCC[C@H]1CNC2 72362057 343569868 /nfs/dbraw/zinc/56/98/68/343569868.db2.gz XVEWOCXKHJFPCH-SFYZADRCSA-N 0 3 168.240 0.217 50 0 ACAAHN Cc1ccc2nc(CN)cn2n1 74341426 343572565 /nfs/dbraw/zinc/57/25/65/343572565.db2.gz GPISNHXVZGEQCC-UHFFFAOYSA-N 0 3 162.196 0.496 50 0 ACAAHN CC(C)N1CCC[C@@H]1C(N)=O 74934377 343574756 /nfs/dbraw/zinc/57/47/56/343574756.db2.gz HRJKYJQVBJYEBH-SSDOTTSWSA-N 0 3 156.229 0.345 50 0 ACAAHN CCc1nc2n(n1)CCC[C@H]2N 74941688 343574964 /nfs/dbraw/zinc/57/49/64/343574964.db2.gz YURCFQNMXAHZRU-ZCFIWIBFSA-N 0 3 166.228 0.634 50 0 in-vitro ACAAHN CCc1nc2n(n1)CCC[C@@H]2N 74941686 343575038 /nfs/dbraw/zinc/57/50/38/343575038.db2.gz YURCFQNMXAHZRU-LURJTMIESA-N 0 3 166.228 0.634 50 0 in-vitro ACAAHN Cc1cc(CN)ccc1S(C)(=O)=O 75772137 343578064 /nfs/dbraw/zinc/57/80/64/343578064.db2.gz XFGZTRLOUKGEBC-UHFFFAOYSA-N 0 3 199.275 0.857 50 0 in-vitro ACAAHN C[C@H]1CCNCCC1=O 76571782 343579396 /nfs/dbraw/zinc/57/93/96/343579396.db2.gz IEUKKRQMRVLHEH-LURJTMIESA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN C[C@H]1CNCCCC1=O 76571773 343579616 /nfs/dbraw/zinc/57/96/16/343579616.db2.gz ITSNSGVYIGJVRI-LURJTMIESA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN C[C@H]1CN[C@H](C(F)(F)F)CN1 77011970 343580014 /nfs/dbraw/zinc/58/00/14/343580014.db2.gz XXGGQLZIMGIVTM-WHFBIAKZSA-N 0 3 168.162 0.499 50 0 in-vitro ACAAHN C[C@H]1CN[C@@H](C(F)(F)F)CN1 77011975 343580188 /nfs/dbraw/zinc/58/01/88/343580188.db2.gz XXGGQLZIMGIVTM-CRCLSJGQSA-N 0 3 168.162 0.499 50 0 in-vitro ACAAHN Cc1ncc([C@@H](C)N)cn1 77303287 343581039 /nfs/dbraw/zinc/58/10/39/343581039.db2.gz SIJDBWQOOLPSIM-RXMQYKEDSA-N 0 3 137.186 0.805 50 0 in-vitro ACAAHN Cc1ncc([C@H](C)N)cn1 77303294 343581101 /nfs/dbraw/zinc/58/11/01/343581101.db2.gz SIJDBWQOOLPSIM-YFKPBYRVSA-N 0 3 137.186 0.805 50 0 in-vitro ACAAHN CCc1n[nH]c(=O)c(CN)c1CC 78210659 343582287 /nfs/dbraw/zinc/58/22/87/343582287.db2.gz GXYDRMDRTXLIHI-UHFFFAOYSA-N 0 3 181.239 0.353 50 0 in-vitro ACAAHN C[C@H](O)CCNCc1cnn(C)c1 78781733 343585187 /nfs/dbraw/zinc/58/51/87/343585187.db2.gz BMZSHCJGZXDYHY-QMMMGPOBSA-N 0 3 183.255 0.281 50 0 ACAAHN CC[C@H](C)[C@H](N)C(N)=O 82077250 343595535 /nfs/dbraw/zinc/59/55/35/343595535.db2.gz JDAMFKGXSUOWBV-WHFBIAKZSA-N 0 3 130.191 0.895 50 0 in-vitro ACAAHN C[C@H]1[C@@H](N)CN1C(=O)OC(C)(C)C 82392158 343600065 /nfs/dbraw/zinc/60/00/65/343600065.db2.gz KMNTYEYDNBONGP-BQBZGAKWSA-N 0 3 186.255 0.953 50 0 in-vitro ACAAHN C[C@H]1[C@H](N)CN1C(=O)OC(C)(C)C 82392156 343600200 /nfs/dbraw/zinc/60/02/00/343600200.db2.gz KMNTYEYDNBONGP-NKWVEPMBSA-N 0 3 186.255 0.953 50 0 in-vitro ACAAHN C[C@H]1CNC[C@@H](C(F)(F)F)N1C 82395420 343600829 /nfs/dbraw/zinc/60/08/29/343600829.db2.gz XEFMLFFPIDIMHK-WDSKDSINSA-N 0 3 182.189 0.841 50 0 ACAAHN C[C@H]1CNC[C@H](C(F)(F)F)N1C 82395418 343600847 /nfs/dbraw/zinc/60/08/47/343600847.db2.gz XEFMLFFPIDIMHK-NTSWFWBYSA-N 0 3 182.189 0.841 50 0 ACAAHN Cc1nn(C)c2c1CCNC2 82407971 343602566 /nfs/dbraw/zinc/60/25/66/343602566.db2.gz HNBHVZUDKSBQAR-UHFFFAOYSA-N 0 3 151.213 0.374 50 0 ACAAHN CC1(C)NCCC1=O 82411791 343602873 /nfs/dbraw/zinc/60/28/73/343602873.db2.gz YFFJIYOTKSKXLV-UHFFFAOYSA-N 0 3 113.160 0.327 50 0 ACAAHN C[C@H](N)c1cn(C)cn1 82411445 343602910 /nfs/dbraw/zinc/60/29/10/343602910.db2.gz ICKXLSHRBIKQFM-YFKPBYRVSA-N 0 3 125.175 0.440 50 0 ACAAHN Cc1nccc([C@@H](C)N)n1 82410785 343602951 /nfs/dbraw/zinc/60/29/51/343602951.db2.gz PVQOVOHQLRIHEA-RXMQYKEDSA-N 0 3 137.186 0.805 50 0 in-vitro ACAAHN CC1(C)CNCCC1=O 82411297 343602978 /nfs/dbraw/zinc/60/29/78/343602978.db2.gz KXBPUMSPCLLXRZ-UHFFFAOYSA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN CC[C@H](N)c1ccn(C)n1 82410427 343603043 /nfs/dbraw/zinc/60/30/43/343603043.db2.gz PYYIDDAEMNSXFF-LURJTMIESA-N 0 3 139.202 0.830 50 0 ACAAHN CC1(C)CC(=O)CCN1 82411300 343603163 /nfs/dbraw/zinc/60/31/63/343603163.db2.gz NPANULWSOUGZFU-UHFFFAOYSA-N 0 3 127.187 0.718 50 0 in-vitro ACAAHN CCn1cncc1N 82411831 343603167 /nfs/dbraw/zinc/60/31/67/343603167.db2.gz FRGOABOETDHPKC-UHFFFAOYSA-N 0 3 111.148 0.485 50 0 ACAAHN CC[C@@H](N)c1ccn(C)n1 82410428 343603172 /nfs/dbraw/zinc/60/31/72/343603172.db2.gz PYYIDDAEMNSXFF-ZCFIWIBFSA-N 0 3 139.202 0.830 50 0 ACAAHN Cc1c[nH]c(C(C)(C)N)n1 82410450 343603192 /nfs/dbraw/zinc/60/31/92/343603192.db2.gz VEXJYFSHOQIULY-UHFFFAOYSA-N 0 3 139.202 0.912 50 0 ACAAHN Cc1nccc([C@H](C)N)n1 82410786 343603261 /nfs/dbraw/zinc/60/32/61/343603261.db2.gz PVQOVOHQLRIHEA-YFKPBYRVSA-N 0 3 137.186 0.805 50 0 in-vitro ACAAHN CCn1cnc(CN)c1 82522248 343605918 /nfs/dbraw/zinc/60/59/18/343605918.db2.gz DQCATUYBSDRAKY-UHFFFAOYSA-N 0 3 125.175 0.362 50 0 ACAAHN CC(C)n1cnc(CN)c1 82522313 343605975 /nfs/dbraw/zinc/60/59/75/343605975.db2.gz KOWMCNHQFPFVHI-UHFFFAOYSA-N 0 3 139.202 0.923 50 0 ACAAHN CN(C)C(=O)c1ccc(CN)cn1 82568840 343606997 /nfs/dbraw/zinc/60/69/97/343606997.db2.gz SXJGFOLVXPKWKE-UHFFFAOYSA-N 0 3 179.223 0.242 50 0 ACAAHN Cc1nc2n(c1CN)CCCC2 82632785 343608347 /nfs/dbraw/zinc/60/83/47/343608347.db2.gz RLEUFJPXWWWIEV-UHFFFAOYSA-N 0 3 165.240 0.987 50 0 ACAAHN CC(C)c1n[nH]cc1CN 82631489 343608538 /nfs/dbraw/zinc/60/85/38/343608538.db2.gz SOMHWZAUGMPKMA-UHFFFAOYSA-N 0 3 139.202 0.992 50 0 ACAAHN Cc1n[nH]cc1CNCC(C)(C)O 82687375 343610138 /nfs/dbraw/zinc/61/01/38/343610138.db2.gz ZSOPFZLOYUJDFW-UHFFFAOYSA-N 0 3 183.255 0.579 50 0 ACAAHN CN(C)c1cccc(N)n1 82707686 343610697 /nfs/dbraw/zinc/61/06/97/343610697.db2.gz QFUOHXVQTQKZRB-UHFFFAOYSA-N 0 3 137.186 0.730 50 0 in-vitro ACAAHN Cc1ccc([C@H](N)CO)cn1 82841442 343613477 /nfs/dbraw/zinc/61/34/77/343613477.db2.gz UOABAZVGJCSWOV-MRVPVSSYSA-N 0 3 152.197 0.382 50 0 ACAAHN CCc1nocc1CNC 82838094 343613562 /nfs/dbraw/zinc/61/35/62/343613562.db2.gz RUQFAHFBVJQBIR-UHFFFAOYSA-N 0 3 140.186 0.956 50 0 ACAAHN Cc1nc2c(n1C)CNCC2 82841167 343613566 /nfs/dbraw/zinc/61/35/66/343613566.db2.gz ZOSKVIRKDRGEHE-UHFFFAOYSA-N 0 3 151.213 0.374 50 0 in-vitro ACAAHN Cc1ccc([C@@H](N)CO)cn1 82841444 343613651 /nfs/dbraw/zinc/61/36/51/343613651.db2.gz UOABAZVGJCSWOV-QMMMGPOBSA-N 0 3 152.197 0.382 50 0 ACAAHN Cc1nc(CN)c2n1CCCC2 82851777 343614141 /nfs/dbraw/zinc/61/41/41/343614141.db2.gz LUPCBMFTKUPWAZ-UHFFFAOYSA-N 0 3 165.240 0.987 50 0 in-vitro ACAAHN Cc1cn(C)nc1CN 82848128 343614229 /nfs/dbraw/zinc/61/42/29/343614229.db2.gz AXACLKOUNGBFMU-UHFFFAOYSA-N 0 3 125.175 0.187 50 0 ACAAHN Cc1n[nH]c(C)c1N1CCNCC1 82873040 343614565 /nfs/dbraw/zinc/61/45/65/343614565.db2.gz YKRUVXPOPBITEA-UHFFFAOYSA-N 0 3 180.255 0.436 50 0 ACAAHN [NH3+]Cc1cc(=O)[n-]c(C2CCC2)n1 83137489 343616715 /nfs/dbraw/zinc/61/67/15/343616715.db2.gz CYVHDBGXINFZOG-UHFFFAOYSA-N 0 3 179.223 0.496 50 0 ACAAHN CN1CCC[C@@H]1[C@@H]1COCCN1 83271545 343618362 /nfs/dbraw/zinc/61/83/62/343618362.db2.gz GWIBYLUSICZUEF-DTWKUNHWSA-N 0 3 170.256 0.069 50 0 ACAAHN CN1CCC[C@H]1[C@@H]1COCCN1 83271546 343618394 /nfs/dbraw/zinc/61/83/94/343618394.db2.gz GWIBYLUSICZUEF-IUCAKERBSA-N 0 3 170.256 0.069 50 0 ACAAHN Cc1nc([C@H](N)CN)cs1 83428643 343619620 /nfs/dbraw/zinc/61/96/20/343619620.db2.gz UZNHKDKVSKTIHY-RXMQYKEDSA-N 0 3 157.242 0.410 50 0 in-vitro ACAAHN Cc1nc([C@@H](N)CN)cs1 83428644 343620064 /nfs/dbraw/zinc/62/00/64/343620064.db2.gz UZNHKDKVSKTIHY-YFKPBYRVSA-N 0 3 157.242 0.410 50 0 in-vitro ACAAHN CC[C@@H]1CNC[C@]2(CCOC2)O1 83472543 343620681 /nfs/dbraw/zinc/62/06/81/343620681.db2.gz CDYCWZNLDCNPTB-BDAKNGLRSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN CC1(C)CNC[C@@]2(CCCOC2)O1 83472933 343620652 /nfs/dbraw/zinc/62/06/52/343620652.db2.gz NCWMLZSTQKSBMD-SNVBAGLBSA-N 0 3 185.267 0.934 50 0 in-vitro ACAAHN CC[C@@H]1CNC[C@]2(CCCOC2)O1 83472284 343620661 /nfs/dbraw/zinc/62/06/61/343620661.db2.gz WHSSJFUJDIVDQW-ZJUUUORDSA-N 0 3 185.267 0.934 50 0 in-vitro ACAAHN C[C@H]1CNC[C@@]2(CCO[C@H](C)C2)O1 83471510 343620666 /nfs/dbraw/zinc/62/06/66/343620666.db2.gz ZVKOJCDGGWSBNL-UTLUCORTSA-N 0 3 185.267 0.932 50 0 in-vitro ACAAHN CC[C@H]1CNC[C@@]2(CCOC2)O1 83472550 343620670 /nfs/dbraw/zinc/62/06/70/343620670.db2.gz CDYCWZNLDCNPTB-DTWKUNHWSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@H]1CNC[C@@]2(CCOC2)O1 83471824 343620674 /nfs/dbraw/zinc/62/06/74/343620674.db2.gz PTBMPLQSWYVVMM-JGVFFNPUSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN CC1(C)CNC[C@]2(CCCOC2)O1 83472931 343620693 /nfs/dbraw/zinc/62/06/93/343620693.db2.gz NCWMLZSTQKSBMD-JTQLQIEISA-N 0 3 185.267 0.934 50 0 in-vitro ACAAHN CC[C@@H]1CNC[C@@]2(CCOC2)O1 83472548 343620717 /nfs/dbraw/zinc/62/07/17/343620717.db2.gz CDYCWZNLDCNPTB-RKDXNWHRSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@H]1CNC[C@]2(CCOC2)O1 83471822 343620762 /nfs/dbraw/zinc/62/07/62/343620762.db2.gz PTBMPLQSWYVVMM-YUMQZZPRSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN CC[C@H]1CNC[C@@]2(CCCOC2)O1 83472289 343620771 /nfs/dbraw/zinc/62/07/71/343620771.db2.gz WHSSJFUJDIVDQW-VHSXEESVSA-N 0 3 185.267 0.934 50 0 in-vitro ACAAHN CC[C@H]1CNC[C@]2(CCCOC2)O1 83472286 343620924 /nfs/dbraw/zinc/62/09/24/343620924.db2.gz WHSSJFUJDIVDQW-UWVGGRQHSA-N 0 3 185.267 0.934 50 0 in-vitro ACAAHN CC1(C)CNC[C@]2(CCOC2)O1 83473055 343620958 /nfs/dbraw/zinc/62/09/58/343620958.db2.gz XVWWSNZAULFPFL-VIFPVBQESA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN CC1(C)CNC[C@@]2(CCOC2)O1 83473059 343620991 /nfs/dbraw/zinc/62/09/91/343620991.db2.gz XVWWSNZAULFPFL-SECBINFHSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@H]1CNC[C@]2(CCO[C@H](C)C2)O1 83471514 343621026 /nfs/dbraw/zinc/62/10/26/343621026.db2.gz ZVKOJCDGGWSBNL-KXUCPTDWSA-N 0 3 185.267 0.932 50 0 in-vitro ACAAHN C[C@H]1CNC[C@@]2(CCCOC2)O1 83471629 343621041 /nfs/dbraw/zinc/62/10/41/343621041.db2.gz WECVITHMQNGXJT-DTWKUNHWSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@H]1CNC[C@]2(CCCOC2)O1 83471624 343621051 /nfs/dbraw/zinc/62/10/51/343621051.db2.gz WECVITHMQNGXJT-IUCAKERBSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN CC[C@H]1CNC[C@]2(CCOC2)O1 83472546 343621065 /nfs/dbraw/zinc/62/10/65/343621065.db2.gz CDYCWZNLDCNPTB-IUCAKERBSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@H](N)c1ccnnc1 83591679 343621564 /nfs/dbraw/zinc/62/15/64/343621564.db2.gz KUXWBGLSIGPVNA-YFKPBYRVSA-N 0 3 123.159 0.496 50 0 in-vitro ACAAHN CCC(=O)CNC 83961895 343628833 /nfs/dbraw/zinc/62/88/33/343628833.db2.gz INIRAEKEVJJFAU-UHFFFAOYSA-N 0 3 101.149 0.185 50 0 ACAAHN COCc1cccc([C@H](N)CO)c1 83968767 343629417 /nfs/dbraw/zinc/62/94/17/343629417.db2.gz HJXHPUKDNNSWHS-SNVBAGLBSA-N 0 3 181.235 0.825 50 0 ACAAHN CCN1C[C@@H](C)NCCC1=O 84427097 343636435 /nfs/dbraw/zinc/63/64/35/343636435.db2.gz LDRWMNJTKLPJIF-SSDOTTSWSA-N 0 3 156.229 0.217 50 0 ACAAHN CCN1C[C@H](C)NCCC1=O 84427096 343636644 /nfs/dbraw/zinc/63/66/44/343636644.db2.gz LDRWMNJTKLPJIF-ZETCQYMHSA-N 0 3 156.229 0.217 50 0 ACAAHN CCCn1cncc1CN 85185935 343641401 /nfs/dbraw/zinc/64/14/01/343641401.db2.gz CPTIZMDUZMPFOG-UHFFFAOYSA-N 0 3 139.202 0.752 50 0 ACAAHN C[C@H]1CC[S@](=O)CCN1 85318101 343642269 /nfs/dbraw/zinc/64/22/69/343642269.db2.gz QPIBDXWIHXCSIZ-IMTBSYHQSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@H]1CCNCC[S@]1=O 85343998 343642733 /nfs/dbraw/zinc/64/27/33/343642733.db2.gz QANGRKHESHOTPV-RCOVLWMOSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@H]1CCNCC[S@@]1=O 85343993 343642832 /nfs/dbraw/zinc/64/28/32/343642832.db2.gz QANGRKHESHOTPV-IMTBSYHQSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@H](OC1CNC1)C(F)(F)F 85422059 343643966 /nfs/dbraw/zinc/64/39/66/343643966.db2.gz SODVEOFMHDTURM-BYPYZUCNSA-N 0 3 169.146 0.926 50 0 in-vitro ACAAHN Cc1ncccc1NC(=O)[C@H](C)N 85727867 343647135 /nfs/dbraw/zinc/64/71/35/343647135.db2.gz ZGFQDCVGSLTQHZ-LURJTMIESA-N 0 3 179.223 0.676 50 0 ACAAHN Cc1ncccc1NC(=O)[C@@H](C)N 85727775 343647270 /nfs/dbraw/zinc/64/72/70/343647270.db2.gz ZGFQDCVGSLTQHZ-ZCFIWIBFSA-N 0 3 179.223 0.676 50 0 ACAAHN Cc1ccc([O-])c(C[NH3+])n1 85971850 343648653 /nfs/dbraw/zinc/64/86/53/343648653.db2.gz HYBSRKXKMIPKHG-UHFFFAOYSA-N 0 3 138.170 0.554 50 0 ACAAHN Nc1ccnc(Cn2cccn2)c1 86134729 343649955 /nfs/dbraw/zinc/64/99/55/343649955.db2.gz NCCFENFWJICNAH-UHFFFAOYSA-N 0 3 174.207 0.909 50 0 ACAAHN CN(C)Cc1cc(N)ccn1 86134419 343650089 /nfs/dbraw/zinc/65/00/89/343650089.db2.gz YNPUVQQTJNVFFL-UHFFFAOYSA-N 0 3 151.213 0.725 50 0 in-vitro ACAAHN CC(C)NC(=O)OC1CNC1 86230770 343650407 /nfs/dbraw/zinc/65/04/07/343650407.db2.gz ZMSIIICZVIHEDO-UHFFFAOYSA-N 0 3 158.201 0.093 50 0 in-vitro ACAAHN NC1(C(F)F)CCOCC1 87688020 343663333 /nfs/dbraw/zinc/66/33/33/343663333.db2.gz GGVLUEZGBJWERZ-UHFFFAOYSA-N 0 3 151.156 0.759 50 0 ACAAHN FCCCOC1CNC1 88025936 343666202 /nfs/dbraw/zinc/66/62/02/343666202.db2.gz BETYDMHNZHWAJT-UHFFFAOYSA-N 0 3 133.166 0.334 50 0 ACAAHN CC1(C)CC(CN)=NO1 88189568 343668668 /nfs/dbraw/zinc/66/86/68/343668668.db2.gz JBFDQWSJHZEMIB-UHFFFAOYSA-N 0 3 128.175 0.500 50 0 ACAAHN CC1(C)CC(=O)CN1 88189681 343668926 /nfs/dbraw/zinc/66/89/26/343668926.db2.gz ZTXSXVWHVLDJQB-UHFFFAOYSA-N 0 3 113.160 0.327 50 0 in-vitro ACAAHN Cc1nc(CN)ccc1[C@H](C)O 88613710 343671642 /nfs/dbraw/zinc/67/16/42/343671642.db2.gz DHGBTEWYRLRIBA-ZETCQYMHSA-N 0 3 166.224 0.902 50 0 in-vitro ACAAHN CNCCC[NH2+]CCCC(=O)[O-] 88613613 343671662 /nfs/dbraw/zinc/67/16/62/343671662.db2.gz MZDCDJTWWWGCHT-UHFFFAOYSA-N 0 3 174.244 0.050 50 0 ACAAHN Cc1nc(CN)ccc1[C@@H](C)O 88613709 343671829 /nfs/dbraw/zinc/67/18/29/343671829.db2.gz DHGBTEWYRLRIBA-SSDOTTSWSA-N 0 3 166.224 0.902 50 0 in-vitro ACAAHN CN(C)CCNCc1ccncc1 90225615 343675063 /nfs/dbraw/zinc/67/50/63/343675063.db2.gz QQSDZNWIOXPTLT-UHFFFAOYSA-N 0 3 179.267 0.733 50 0 in-vitro ACAAHN CN(C)CCNCc1ccccn1 90225624 343675115 /nfs/dbraw/zinc/67/51/15/343675115.db2.gz DBEIHURZAFSRSR-UHFFFAOYSA-N 0 3 179.267 0.733 50 0 in-vitro ACAAHN Cc1ccnnc1NN 91365488 343677470 /nfs/dbraw/zinc/67/74/70/343677470.db2.gz RMYDJKBGPHPHFX-UHFFFAOYSA-N 0 3 124.147 0.071 50 0 in-vitro ACAAHN CN(C)CCNCc1cccnc1 95212895 343682376 /nfs/dbraw/zinc/68/23/76/343682376.db2.gz XYGQVQONQGFXFY-UHFFFAOYSA-N 0 3 179.267 0.733 50 0 in-vitro ACAAHN CC12CN3CCN(C1)CC(C)(C3)C2=O 95171463 343682531 /nfs/dbraw/zinc/68/25/31/343682531.db2.gz RDDACAGJHXCPJL-UHFFFAOYSA-N 0 3 194.278 0.213 50 0 in-vitro ACAAHN Cc1cc(F)cnc1CN 95616405 343684416 /nfs/dbraw/zinc/68/44/16/343684416.db2.gz SBZUVOUQFLIBKX-UHFFFAOYSA-N 0 3 140.161 0.988 50 0 in-vitro ACAAHN NCc1cccc2c1CCNC2=O 95726807 343685922 /nfs/dbraw/zinc/68/59/22/343685922.db2.gz CDYUOFPONXGQTN-UHFFFAOYSA-N 0 3 176.219 0.431 50 0 ACAAHN Cc1cnncc1CN 95743040 343686925 /nfs/dbraw/zinc/68/69/25/343686925.db2.gz ZXSZWZBAMSAIHU-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 ACAAHN Cc1cnnc(CN)c1 95743290 343686969 /nfs/dbraw/zinc/68/69/69/343686969.db2.gz GNFXRLQXISLJFE-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 in-vitro ACAAHN Cc1ccnnc1CN 95743166 343686987 /nfs/dbraw/zinc/68/69/87/343686987.db2.gz FKZGBUUSOKEAIC-UHFFFAOYSA-N 0 3 123.159 0.244 50 0 ACAAHN CC(C)c1nnc2n1CCNCC2 95762357 343687805 /nfs/dbraw/zinc/68/78/05/343687805.db2.gz WJRLHQFGRRXEEQ-UHFFFAOYSA-N 0 3 180.255 0.547 50 0 ACAAHN Cc1nc(C)c(CN)nc1C 95829536 343687991 /nfs/dbraw/zinc/68/79/91/343687991.db2.gz GUZIZKBRHBGPOS-UHFFFAOYSA-N 0 3 151.213 0.861 50 0 ACAAHN CCC1(CC)CNCC[S@@]1=O 95883477 343689174 /nfs/dbraw/zinc/68/91/74/343689174.db2.gz PBFHCDHJDQMZAZ-LLVKDONJSA-N 0 3 175.297 0.897 50 0 in-vitro ACAAHN CN(C)c1noc([C@H]2CCCN2)n1 95883438 343689232 /nfs/dbraw/zinc/68/92/32/343689232.db2.gz DHXLEVPVBKFTTR-ZCFIWIBFSA-N 0 3 182.227 0.560 50 0 in-vitro ACAAHN CN(C)c1noc([C@@H]2CCCN2)n1 95883437 343689248 /nfs/dbraw/zinc/68/92/48/343689248.db2.gz DHXLEVPVBKFTTR-LURJTMIESA-N 0 3 182.227 0.560 50 0 in-vitro ACAAHN Cc1cc2ncc3c(n2n1)CCNC3 95908660 343689274 /nfs/dbraw/zinc/68/92/74/343689274.db2.gz BIZHUZDBEIGYLH-UHFFFAOYSA-N 0 3 188.234 0.683 50 0 ACAAHN CCC1(CC)CNCC[S@]1=O 95883478 343689283 /nfs/dbraw/zinc/68/92/83/343689283.db2.gz PBFHCDHJDQMZAZ-NSHDSACASA-N 0 3 175.297 0.897 50 0 in-vitro ACAAHN Cc1cc(OC2CNC2)cc(=O)o1 96034692 343694555 /nfs/dbraw/zinc/69/45/55/343694555.db2.gz URPCEVQQXFJZGV-UHFFFAOYSA-N 0 3 181.191 0.299 50 0 ACAAHN CN1CCNCc2cccnc21 96260838 343695003 /nfs/dbraw/zinc/69/50/03/343695003.db2.gz UFQXWWKYVBMLOE-UHFFFAOYSA-N 0 3 163.224 0.621 50 0 in-vitro ACAAHN CCc1ncc2c(n1)CCNC2 96517160 343697616 /nfs/dbraw/zinc/69/76/16/343697616.db2.gz WDJNDQGEKXHNNJ-UHFFFAOYSA-N 0 3 163.224 0.685 50 0 in-vitro ACAAHN CCC12CN3CCN(CC(C3)C1=O)C2 96905016 343701275 /nfs/dbraw/zinc/70/12/75/343701275.db2.gz UUKFJOGVNIJILH-UHFFFAOYSA-N 0 3 194.278 0.213 50 0 in-vitro ACAAHN C[C@H]1C[C@@H]1CN(C)CC(=O)N(C)C 97105592 343701896 /nfs/dbraw/zinc/70/18/96/343701896.db2.gz AVIRGOOLHIXTQY-DTWKUNHWSA-N 0 3 184.283 0.662 50 0 ACAAHN C[C@H]1C[C@H]1CN(C)CC(=O)N(C)C 97105595 343701937 /nfs/dbraw/zinc/70/19/37/343701937.db2.gz AVIRGOOLHIXTQY-IUCAKERBSA-N 0 3 184.283 0.662 50 0 ACAAHN O[C@@]1(C(F)(F)F)CCNC[C@H]1F 97759082 343703784 /nfs/dbraw/zinc/70/37/84/343703784.db2.gz KJZOLOJJHHQFKF-UHNVWZDZSA-N 0 3 187.136 0.611 50 0 ACAAHN C[C@H]1OCC[C@]12CNCCO2 98210099 343706966 /nfs/dbraw/zinc/70/69/66/343706966.db2.gz QFQKSHBHJGQPPT-SFYZADRCSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C[C@H]1OCC[C@@]12CNCCO2 98210097 343707022 /nfs/dbraw/zinc/70/70/22/343707022.db2.gz QFQKSHBHJGQPPT-HTQZYQBOSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN CCC1(NC)COC1 98214189 343707465 /nfs/dbraw/zinc/70/74/65/343707465.db2.gz YIVXCHVNGUOMHA-UHFFFAOYSA-N 0 3 115.176 0.385 50 0 ACAAHN CC(C)Oc1cc(CN)ncn1 98214006 343707661 /nfs/dbraw/zinc/70/76/61/343707661.db2.gz DWTURWRVTCCMIS-UHFFFAOYSA-N 0 3 167.212 0.723 50 0 ACAAHN CC(C)Oc1nccc(CN)n1 98214035 343707718 /nfs/dbraw/zinc/70/77/18/343707718.db2.gz IKABMLSATSMTCO-UHFFFAOYSA-N 0 3 167.212 0.723 50 0 ACAAHN Cc1ncc(N)n1C[C@@H](C)O 100202649 343712688 /nfs/dbraw/zinc/71/26/88/343712688.db2.gz VVFIBQVZLQFZSZ-RXMQYKEDSA-N 0 3 155.201 0.155 50 0 in-vitro ACAAHN Cc1ncc(N)n1C[C@H](C)O 100202653 343712740 /nfs/dbraw/zinc/71/27/40/343712740.db2.gz VVFIBQVZLQFZSZ-YFKPBYRVSA-N 0 3 155.201 0.155 50 0 in-vitro ACAAHN CC1=CN2C[C@H](O)CN=C2C=C1 100441106 343716956 /nfs/dbraw/zinc/71/69/56/343716956.db2.gz ZXHXLZFWEYQXTL-MRVPVSSYSA-N 0 3 164.208 0.535 50 0 in-vitro ACAAHN CC1=CN2C[C@@H](O)CN=C2C=C1 100441107 343716995 /nfs/dbraw/zinc/71/69/95/343716995.db2.gz ZXHXLZFWEYQXTL-QMMMGPOBSA-N 0 3 164.208 0.535 50 0 in-vitro ACAAHN CC1=CC2=NC[C@@H](O)CN2C=C1 100612860 343719019 /nfs/dbraw/zinc/71/90/19/343719019.db2.gz XQLHYHNIRQARDR-MRVPVSSYSA-N 0 3 164.208 0.535 50 0 biogenic ACAAHN CC1=CC2=NC[C@H](O)CN2C=C1 100612857 343719000 /nfs/dbraw/zinc/71/90/00/343719000.db2.gz XQLHYHNIRQARDR-QMMMGPOBSA-N 0 3 164.208 0.535 50 0 biogenic ACAAHN CN1CC=C(N2CCN(C)CC2)CC1 100911975 343721114 /nfs/dbraw/zinc/72/11/14/343721114.db2.gz KKKIRHHSASWSGN-UHFFFAOYSA-N 0 3 195.310 0.453 50 0 ACAAHN CN1CC(C(N)=S)=C(N)C1(C)C 101101010 343722541 /nfs/dbraw/zinc/72/25/41/343722541.db2.gz KXYANZQOMCFPHS-UHFFFAOYSA-N 0 3 185.296 0.209 50 0 ACAAHN CCCN[C@@H]1CC(=O)N(C(C)C)C1=O 102665116 343726142 /nfs/dbraw/zinc/72/61/42/343726142.db2.gz GFKQJIZVNYZKGS-MRVPVSSYSA-N 0 3 198.266 0.522 50 0 in-vitro ACAAHN CC1(CN)N=N1 104648175 343734723 /nfs/dbraw/zinc/73/47/23/343734723.db2.gz RBEZPIXVRXSSDI-UHFFFAOYSA-N 0 3 85.110 0.127 50 0 in-vitro ACAAHN CC(C)[C@H]1NCCCNC1=O 107089316 343739603 /nfs/dbraw/zinc/73/96/03/343739603.db2.gz IVKXSIOJGWJYDA-SSDOTTSWSA-N 0 3 156.229 0.121 50 0 ACAAHN CC(C)[C@@H]1NCCCNC1=O 107089320 343739721 /nfs/dbraw/zinc/73/97/21/343739721.db2.gz IVKXSIOJGWJYDA-ZETCQYMHSA-N 0 3 156.229 0.121 50 0 ACAAHN NCC1(F)CC1 107255948 343748023 /nfs/dbraw/zinc/74/80/23/343748023.db2.gz RGPSNMVRDPZUDL-UHFFFAOYSA-N 0 3 89.113 0.447 50 0 ACAAHN FC[C@@H]1C[C@H](F)CN1 110915856 343753713 /nfs/dbraw/zinc/75/37/13/343753713.db2.gz JUXVGSGJXVFAJY-WHFBIAKZSA-N 0 3 121.130 0.656 50 0 ACAAHN Cc1cc(C(=N)NO)ccn1 115413591 343766760 /nfs/dbraw/zinc/76/67/60/343766760.db2.gz WVKVBHMGTJPGAI-UHFFFAOYSA-N 0 3 151.169 0.694 50 0 ACAAHN CC1(C)CN(CCO)CC(C)(C)O1 117951893 343773897 /nfs/dbraw/zinc/77/38/97/343773897.db2.gz QFSMGOXFJZEISJ-UHFFFAOYSA-N 0 3 187.283 0.868 50 0 ACAAHN CNC(=O)NCCN1CCCC1 135893154 343971283 /nfs/dbraw/zinc/97/12/83/343971283.db2.gz AFWXOCILGKTSBW-UHFFFAOYSA-N 0 3 171.244 0.011 50 0 ACAAHN CNC(=O)NCCN1CCCCC1 136042608 343973428 /nfs/dbraw/zinc/97/34/28/343973428.db2.gz QEVLLGNGYGEZSU-UHFFFAOYSA-N 0 3 185.271 0.401 50 0 ACAAHN COC(=O)c1ccc(CN)c(N)c1 142124405 344010209 /nfs/dbraw/zinc/01/02/09/344010209.db2.gz GASCKTFGJNNFTO-UHFFFAOYSA-N 0 3 180.207 0.514 50 0 ACAAHN CN[C@@H](Cc1ccc(O)cc1)C(N)=O 142921335 344015819 /nfs/dbraw/zinc/01/58/19/344015819.db2.gz SPHOSEJPAXZFCB-VIFPVBQESA-N 0 3 194.234 0.008 50 0 ACAAHN CCN1CC[C@@H]1CO 143268722 344017675 /nfs/dbraw/zinc/01/76/75/344017675.db2.gz CFRRLXPXVFVIGU-ZCFIWIBFSA-N 0 3 115.176 0.073 50 0 ACAAHN CCN1CC[C@H]1CO 143268928 344017994 /nfs/dbraw/zinc/01/79/94/344017994.db2.gz CFRRLXPXVFVIGU-LURJTMIESA-N 0 3 115.176 0.073 50 0 ACAAHN N#C[C@]12CNC[C@H]1C2 143414571 344018784 /nfs/dbraw/zinc/01/87/84/344018784.db2.gz ZMMHJHWUKIEUJA-PHDIDXHHSA-N 0 3 108.144 0.119 50 0 ACAAHN N#C[C@@]12CNC[C@@H]1C2 143415130 344018807 /nfs/dbraw/zinc/01/88/07/344018807.db2.gz ZMMHJHWUKIEUJA-WDSKDSINSA-N 0 3 108.144 0.119 50 0 ACAAHN COC(=O)C1CCCN(C)C1=O 148661028 344056930 /nfs/dbraw/zinc/05/69/30/344056930.db2.gz GFCZCYCTEGTOBA-LURJTMIESA-N 0 3 171.196 0.028 50 0 in-vitro ACAAHN COC(=O)C1CCCN(C)C1=O 148660842 344057121 /nfs/dbraw/zinc/05/71/21/344057121.db2.gz GFCZCYCTEGTOBA-ZCFIWIBFSA-N 0 3 171.196 0.028 50 0 in-vitro ACAAHN CC(C)(O)[C@H](F)CN 149559952 344067538 /nfs/dbraw/zinc/06/75/38/344067538.db2.gz QNFKDKWENVIYDB-SCSAIBSYSA-N 0 3 121.155 0.054 50 0 in-vitro ACAAHN COCc1ncc2c(n1)CCNC2 161818502 344198759 /nfs/dbraw/zinc/19/87/59/344198759.db2.gz WPQXVOVMAFZVRM-UHFFFAOYSA-N 0 3 179.223 0.269 50 0 in-vitro ACAAHN COC(=O)c1cc(CN)ccn1 167995101 344318008 /nfs/dbraw/zinc/31/80/08/344318008.db2.gz MLZFVVRIOABMMA-UHFFFAOYSA-N 0 3 166.180 0.327 50 0 ACAAHN O[C@@H]1CNC[C@H](C(F)(F)F)C1 169023618 344342722 /nfs/dbraw/zinc/34/27/22/344342722.db2.gz ZNWMHVACINVUCM-UHNVWZDZSA-N 0 3 169.146 0.519 50 0 ACAAHN NCc1cncn1CCF 211780627 344378621 /nfs/dbraw/zinc/37/86/21/344378621.db2.gz HRZQXZYQFPBCMQ-UHFFFAOYSA-N 0 3 143.165 0.311 50 0 ACAAHN NCc1cn(C2CCC2)nn1 211886374 344379063 /nfs/dbraw/zinc/37/90/63/344379063.db2.gz YSSUITIGNQEFTG-UHFFFAOYSA-N 0 3 152.201 0.462 50 0 ACAAHN COC(=O)CO[C@H]1CCCN(C)C1 212081730 344379589 /nfs/dbraw/zinc/37/95/89/344379589.db2.gz PAHVXYRCEQLZQS-QMMMGPOBSA-N 0 3 187.239 0.270 50 0 ACAAHN COC(=O)CO[C@@H]1CCCN(C)C1 212081786 344379598 /nfs/dbraw/zinc/37/95/98/344379598.db2.gz PAHVXYRCEQLZQS-MRVPVSSYSA-N 0 3 187.239 0.270 50 0 ACAAHN NCC(=O)N1CCC(F)(F)CC1 212672042 344380451 /nfs/dbraw/zinc/38/04/51/344380451.db2.gz ZAILTSQNHCUFAH-UHFFFAOYSA-N 0 3 178.182 0.203 50 0 ACAAHN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@@H](N)C1 217518566 344402140 /nfs/dbraw/zinc/40/21/40/344402140.db2.gz LGHNCFBUACNWBQ-HTQZYQBOSA-N 0 3 186.255 0.273 50 0 ACAAHN C[C@H](CC(=O)[O-])[N@H+]1CCC[C@@H](N)C1 217518566 344402141 /nfs/dbraw/zinc/40/21/41/344402141.db2.gz LGHNCFBUACNWBQ-HTQZYQBOSA-N 0 3 186.255 0.273 50 0 ACAAHN C[C@@]1(O)CCNC[C@@H]1F 221997581 344447930 /nfs/dbraw/zinc/44/79/30/344447930.db2.gz RTWXDUHAJIXSQL-NTSWFWBYSA-N 0 3 133.166 0.069 50 0 in-vitro ACAAHN C[C@]1(O)CCNC[C@@H]1F 221997528 344447971 /nfs/dbraw/zinc/44/79/71/344447971.db2.gz RTWXDUHAJIXSQL-WDSKDSINSA-N 0 3 133.166 0.069 50 0 ACAAHN C1COC[C@H]([C@@H]2CCOC2)N1 225831605 344488108 /nfs/dbraw/zinc/48/81/08/344488108.db2.gz MRHSKTDCPXBFDX-HTQZYQBOSA-N 0 3 157.213 0.011 50 0 ACAAHN C1COC[C@H]([C@H]2CCOC2)N1 225831619 344488185 /nfs/dbraw/zinc/48/81/85/344488185.db2.gz MRHSKTDCPXBFDX-JGVFFNPUSA-N 0 3 157.213 0.011 50 0 ACAAHN C1COC[C@@H]([C@@H]2CCOC2)N1 225831580 344488438 /nfs/dbraw/zinc/48/84/38/344488438.db2.gz MRHSKTDCPXBFDX-SFYZADRCSA-N 0 3 157.213 0.011 50 0 ACAAHN C1COC[C@@H]([C@H]2CCOC2)N1 225831592 344488449 /nfs/dbraw/zinc/48/84/49/344488449.db2.gz MRHSKTDCPXBFDX-YUMQZZPRSA-N 0 3 157.213 0.011 50 0 ACAAHN FC(F)(F)C[C@H]1CNCCO1 231376849 344652259 /nfs/dbraw/zinc/65/22/59/344652259.db2.gz IUMOJDDZEUIYNK-YFKPBYRVSA-N 0 3 169.146 0.927 50 0 in-vitro ACAAHN FC(F)(F)C[C@@H]1CNCCO1 231376821 344652351 /nfs/dbraw/zinc/65/23/51/344652351.db2.gz IUMOJDDZEUIYNK-RXMQYKEDSA-N 0 3 169.146 0.927 50 0 in-vitro ACAAHN NCc1ccn(-c2cccnc2)n1 232083426 344671759 /nfs/dbraw/zinc/67/17/59/344671759.db2.gz NJDGSGMIKZNVLW-UHFFFAOYSA-N 0 3 174.207 0.726 50 0 ACAAHN CC(C)(C)N1CCCNC(=O)C1 238090256 344792647 /nfs/dbraw/zinc/79/26/47/344792647.db2.gz SXSXBMSPPIHAPQ-UHFFFAOYSA-N 0 3 170.256 0.607 50 0 ACAAHN CCc1cncnc1N1CCNCC1 238325443 344800854 /nfs/dbraw/zinc/80/08/54/344800854.db2.gz MHVMKYWJWNXDLP-UHFFFAOYSA-N 0 3 192.266 0.449 50 0 ACAAHN CN(C)Cc1cc2n(n1)CCCNC2 238334554 344801559 /nfs/dbraw/zinc/80/15/59/344801559.db2.gz PHHWYFFNYJMVNX-UHFFFAOYSA-N 0 3 194.282 0.438 50 0 ACAAHN COC(=O)C[C@H](N)c1cc[nH]c(=O)c1 238363306 344803260 /nfs/dbraw/zinc/80/32/60/344803260.db2.gz LGCIBTRJQICHBI-ZETCQYMHSA-N 0 3 196.206 0.350 50 0 ACAAHN CCOC(=O)[C@@H]1CNCCC1(F)F 238796127 344822557 /nfs/dbraw/zinc/82/25/57/344822557.db2.gz RTZFFPLJSYELAC-LURJTMIESA-N 0 3 193.193 0.794 50 0 in-vitro ACAAHN CC1(C)CCNCC[S@]1=O 238854038 344823995 /nfs/dbraw/zinc/82/39/95/344823995.db2.gz MHKDUWUTBYSSPA-SNVBAGLBSA-N 0 3 161.270 0.507 50 0 ACAAHN Cc1nncc(CN)c1C 238855232 344824008 /nfs/dbraw/zinc/82/40/08/344824008.db2.gz QVRWFZAQGMKCRZ-UHFFFAOYSA-N 0 3 137.186 0.552 50 0 in-vitro ACAAHN CC1(C)CCNCC[S@@]1=O 238854039 344824035 /nfs/dbraw/zinc/82/40/35/344824035.db2.gz MHKDUWUTBYSSPA-JTQLQIEISA-N 0 3 161.270 0.507 50 0 ACAAHN CO[C@@H]1CC[C@H]2N=C(N)S[C@H]2C1 248249765 344827353 /nfs/dbraw/zinc/82/73/53/344827353.db2.gz OLNCYHQZQCNBQH-QYNIQEEDSA-N 0 3 186.280 0.984 50 0 ACAAHN CO[C@@H]1CC[C@@H]2N=C(N)S[C@H]2C1 248249766 344827461 /nfs/dbraw/zinc/82/74/61/344827461.db2.gz OLNCYHQZQCNBQH-VQVTYTSYSA-N 0 3 186.280 0.984 50 0 ACAAHN CN1CCC[C@H]1[C@H]1COCCN1 250587535 344836921 /nfs/dbraw/zinc/83/69/21/344836921.db2.gz GWIBYLUSICZUEF-BDAKNGLRSA-N 0 3 170.256 0.069 50 0 ACAAHN CN1CCC[C@@H]1[C@H]1COCCN1 250587538 344836959 /nfs/dbraw/zinc/83/69/59/344836959.db2.gz GWIBYLUSICZUEF-RKDXNWHRSA-N 0 3 170.256 0.069 50 0 ACAAHN NC(=O)CN1CC[C@H]2CCCC[C@H]2C1 250893453 344843295 /nfs/dbraw/zinc/84/32/95/344843295.db2.gz XZKFUKODIJEUCG-ZJUUUORDSA-N 0 3 196.294 0.984 50 0 ACAAHN Cn1c(N)nc2c1CCOC2 253183985 344930514 /nfs/dbraw/zinc/93/05/14/344930514.db2.gz MUPDMFBZUPTAAN-UHFFFAOYSA-N 0 3 153.185 0.075 50 0 ACAAHN CCN1CC(C)(C)NCCC1=O 259205397 344947898 /nfs/dbraw/zinc/94/78/98/344947898.db2.gz JHBYWJKGCRNFQM-UHFFFAOYSA-N 0 3 170.256 0.607 50 0 ACAAHN CN1CC(C)(C)NCCC1=O 259363273 344948440 /nfs/dbraw/zinc/94/84/40/344948440.db2.gz UQHCFVBFIIPBBV-UHFFFAOYSA-N 0 3 156.229 0.217 50 0 ACAAHN NCc1cnc(-n2cccn2)s1 306180571 345072005 /nfs/dbraw/zinc/07/20/05/345072005.db2.gz ZFQJRLNVZAQEKX-UHFFFAOYSA-N 0 3 180.236 0.788 50 0 ACAAHN COC[C@@]1(N)COc2ccccc2C1 306195170 345084494 /nfs/dbraw/zinc/08/44/94/345084494.db2.gz HVTCHUZKMRUOCB-LLVKDONJSA-N 0 3 193.246 0.965 50 0 ACAAHN CNCc1cc(OC)ns1 306221375 345114247 /nfs/dbraw/zinc/11/42/47/345114247.db2.gz SXMZDCBDOYOISD-UHFFFAOYSA-N 0 3 158.226 0.871 50 0 ACAAHN OCCN1CCN(C2CCC2)CC1 306450112 345310820 /nfs/dbraw/zinc/31/08/20/345310820.db2.gz OFQUARHRWXITTF-UHFFFAOYSA-N 0 3 184.283 0.149 50 0 ACAAHN N[C@@]1(CO)COc2ccccc2C1 306918600 345697866 /nfs/dbraw/zinc/69/78/66/345697866.db2.gz CQJFIAJXBYDQCF-JTQLQIEISA-N 0 3 179.219 0.311 50 0 ACAAHN N[C@]1(CO)COc2ccccc2C1 306918601 345697969 /nfs/dbraw/zinc/69/79/69/345697969.db2.gz CQJFIAJXBYDQCF-SNVBAGLBSA-N 0 3 179.219 0.311 50 0 ACAAHN NCc1ccc(N2CCC2)cn1 307142514 345835667 /nfs/dbraw/zinc/83/56/67/345835667.db2.gz FGQUPLMEDMRNEQ-UHFFFAOYSA-N 0 3 163.224 0.750 50 0 ACAAHN Nc1nc2c(n1C1CC1)CCOC2 307145394 345838635 /nfs/dbraw/zinc/83/86/35/345838635.db2.gz GKXYGZHBVUROPC-UHFFFAOYSA-N 0 3 179.223 0.873 50 0 ACAAHN CCn1c(N)nc2c1CCOC2 307347896 345985792 /nfs/dbraw/zinc/98/57/92/345985792.db2.gz NKAUULAQILBCNQ-UHFFFAOYSA-N 0 3 167.212 0.558 50 0 ACAAHN CCCn1c(N)nc2c1CCOC2 307366094 345997700 /nfs/dbraw/zinc/99/77/00/345997700.db2.gz KIJUVFXYFIUKHM-UHFFFAOYSA-N 0 3 181.239 0.948 50 0 ACAAHN NC(=O)[C@H]1CCCN1C1CCC1 307564592 346115540 /nfs/dbraw/zinc/11/55/40/346115540.db2.gz BLADZAUJBOAIQV-MRVPVSSYSA-N 0 3 168.240 0.489 50 0 ACAAHN NC(=O)[C@@H]1CCCN1C1CCC1 307564594 346115799 /nfs/dbraw/zinc/11/57/99/346115799.db2.gz BLADZAUJBOAIQV-QMMMGPOBSA-N 0 3 168.240 0.489 50 0 ACAAHN COC(=O)c1cc2n(n1)CCC[C@H]2N 390828511 346573161 /nfs/dbraw/zinc/57/31/61/346573161.db2.gz RNLQAPWBLYSJOL-ZCFIWIBFSA-N 0 3 195.222 0.463 50 0 ACAAHN CC1(C)CN[C@@H]2COC[C@H]2O1 390822159 346573312 /nfs/dbraw/zinc/57/33/12/346573312.db2.gz NFCIMLODCWRFAM-RNFRBKRXSA-N 0 3 157.213 0.152 50 0 ACAAHN C[C@H]1CNC2(CCC2)CO1 390822193 346573582 /nfs/dbraw/zinc/57/35/82/346573582.db2.gz PKOSNXIRJSEGDW-ZETCQYMHSA-N 0 3 141.214 0.917 50 0 ACAAHN CCC(=O)NCC1(N(C)C)CC1 397824469 346593927 /nfs/dbraw/zinc/59/39/27/346593927.db2.gz KYEBTCSZPVJLHA-UHFFFAOYSA-N 0 3 170.256 0.607 50 0 ACAAHN Cn1ccc2ccn(CCN)c(=O)c21 409422295 346678971 /nfs/dbraw/zinc/67/89/71/346678971.db2.gz DWNYAWZNGXDOFD-UHFFFAOYSA-N 0 3 191.234 0.299 50 0 ACAAHN Cn1cc(C(F)F)c(CN)n1 498036573 346709505 /nfs/dbraw/zinc/70/95/05/346709505.db2.gz LTMAZUMCWARELR-UHFFFAOYSA-N 0 3 161.155 0.816 50 0 ACAAHN NCc1cnn2c1OCC(F)(F)C2 521396064 346709889 /nfs/dbraw/zinc/70/98/89/346709889.db2.gz PXLNMHZJAAPSGH-UHFFFAOYSA-N 0 3 189.165 0.370 50 0 ACAAHN NCc1cc2n(n1)CC1(CCC1)CO2 521396041 346709906 /nfs/dbraw/zinc/70/99/06/346709906.db2.gz LSUDFOOUCVWUOB-UHFFFAOYSA-N 0 3 193.250 0.905 50 0 ACAAHN NCc1cnn2c1OCC1(CCC1)C2 521396054 346709912 /nfs/dbraw/zinc/70/99/12/346709912.db2.gz OHZMXEWJDUQXPS-UHFFFAOYSA-N 0 3 193.250 0.905 50 0 ACAAHN COC1(OC)CC[C@@H]1N 584879883 346746588 /nfs/dbraw/zinc/74/65/88/346746588.db2.gz HJVKCNDKSXKANP-YFKPBYRVSA-N 0 3 131.175 0.097 50 0 in-vitro ACAAHN COC1(OC)CC[C@H]1N 584879882 346746606 /nfs/dbraw/zinc/74/66/06/346746606.db2.gz HJVKCNDKSXKANP-RXMQYKEDSA-N 0 3 131.175 0.097 50 0 in-vitro ACAAHN O=C1CC2(CCC2)NCCN1 584879965 346746630 /nfs/dbraw/zinc/74/66/30/346746630.db2.gz XKAARPFMQOPKSJ-UHFFFAOYSA-N 0 3 154.213 0.019 50 0 ACAAHN CCN1CCc2c(ncn2C)C1 591922208 346826650 /nfs/dbraw/zinc/82/66/50/346826650.db2.gz MBNMDHKZNQYSNI-UHFFFAOYSA-N 0 3 165.240 0.798 50 0 ACAAHN C[C@H]1CN(CC2CC2)C(=O)CCN1 601012695 346918640 /nfs/dbraw/zinc/91/86/40/346918640.db2.gz XYLNHRMTZDBNCW-QMMMGPOBSA-N 0 3 182.267 0.607 50 0 ACAAHN CC1(C)CN(CC2CC2)C(=O)CCN1 601012544 346918687 /nfs/dbraw/zinc/91/86/87/346918687.db2.gz JKPHRLKTBMGJAX-UHFFFAOYSA-N 0 3 196.294 0.997 50 0 ACAAHN C[C@@H]1CN(CC2CC2)C(=O)CCN1 601012694 346918796 /nfs/dbraw/zinc/91/87/96/346918796.db2.gz XYLNHRMTZDBNCW-MRVPVSSYSA-N 0 3 182.267 0.607 50 0 ACAAHN CN(C)CCOC(=O)c1ccco1 187994 351273281 /nfs/dbraw/zinc/27/32/81/351273281.db2.gz OVRDRDFVGLJLNB-UHFFFAOYSA-N 0 3 183.207 0.998 50 0 biogenic ACAAHN OCCN(CCO)Cc1ccccc1 280543 351274532 /nfs/dbraw/zinc/27/45/32/351274532.db2.gz MIZIOHLLYXVEHJ-UHFFFAOYSA-N 0 3 195.262 0.473 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@@H](C)O1 388172 351276867 /nfs/dbraw/zinc/27/68/67/351276867.db2.gz HNVIQLPOGUDBSU-PHDIDXHHSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN c1cc2n(c1)CCNC2 1540515 351287252 /nfs/dbraw/zinc/28/72/52/351287252.db2.gz YZBDXDPBLIQCJY-UHFFFAOYSA-N 0 3 122.171 0.591 50 0 in-vitro ACAAHN O[C@H]1CN(Cc2ccccc2)C[C@H]1O 1608362 351290122 /nfs/dbraw/zinc/29/01/22/351290122.db2.gz QJRIUWQPJVPYSO-PHIMTYICSA-N 0 3 193.246 0.224 50 0 in-vitro ACAAHN OCCCNCc1cccnc1 1692504 351294615 /nfs/dbraw/zinc/29/46/15/351294615.db2.gz DKSQDSSMOUQQRK-UHFFFAOYSA-N 0 3 166.224 0.554 50 0 in-vitro ACAAHN OCCCNCc1ccncc1 1692505 351294642 /nfs/dbraw/zinc/29/46/42/351294642.db2.gz JCRHBJDXSHWFLX-UHFFFAOYSA-N 0 3 166.224 0.554 50 0 in-vitro ACAAHN OCCNCc1ccccc1 1712826 351296697 /nfs/dbraw/zinc/29/66/97/351296697.db2.gz XNIOWJUQPMKCIJ-UHFFFAOYSA-N 0 3 151.209 0.769 50 0 ACAAHN OCCNCc1ccc2c(c1)OCO2 1719343 351297624 /nfs/dbraw/zinc/29/76/24/351297624.db2.gz MDPPSAHGELKXFL-UHFFFAOYSA-N 0 3 195.218 0.497 50 0 ACAAHN C[C@@H]1NCCc2nc[nH]c21 1743375 351298565 /nfs/dbraw/zinc/29/85/65/351298565.db2.gz GJMRGFIGPFVORV-YFKPBYRVSA-N 0 3 137.186 0.616 50 0 in-vitro ACAAHN OCCNCc1ccccn1 1769282 351299480 /nfs/dbraw/zinc/29/94/80/351299480.db2.gz VLMNYMSCQPXJDR-UHFFFAOYSA-N 0 3 152.197 0.164 50 0 ACAAHN C[C@@H]1NCCS1 2014874 351301121 /nfs/dbraw/zinc/30/11/21/351301121.db2.gz DQMLFUMEBNHPPB-SCSAIBSYSA-N 0 3 103.190 0.669 50 0 endogenous,in-man ACAAHN OCCNCc1cccnc1 2388650 351307284 /nfs/dbraw/zinc/30/72/84/351307284.db2.gz QOBASENDLSYOKH-UHFFFAOYSA-N 0 3 152.197 0.164 50 0 in-vitro ACAAHN CC[C@@H](C)N[C@@H]1CCS(=O)(=O)C1 2458647 351307372 /nfs/dbraw/zinc/30/73/72/351307372.db2.gz IYMHRCANDIVXEC-HTQZYQBOSA-N 0 3 191.296 0.562 50 0 ACAAHN OCCN1CCSCC1 2513795 351308074 /nfs/dbraw/zinc/30/80/74/351308074.db2.gz QJYGLIBXIXQRHZ-UHFFFAOYSA-N 0 3 147.243 0.028 50 0 ACAAHN OCCCNCc1ccco1 2510456 351308179 /nfs/dbraw/zinc/30/81/79/351308179.db2.gz UCMRAPBPWXKDNL-UHFFFAOYSA-N 0 3 155.197 0.752 50 0 ACAAHN OCCNCc1cccs1 2511869 351308230 /nfs/dbraw/zinc/30/82/30/351308230.db2.gz LVERIHWIAUFVNE-UHFFFAOYSA-N 0 3 157.238 0.830 50 0 in-vitro ACAAHN OCCNCc1ccncc1 2522940 351308309 /nfs/dbraw/zinc/30/83/09/351308309.db2.gz KPFBTUXUBQAHJR-UHFFFAOYSA-N 0 3 152.197 0.164 50 0 in-vitro ACAAHN OCCNCc1ccc(F)cc1 2533906 351310104 /nfs/dbraw/zinc/31/01/04/351310104.db2.gz KWEPMOQQKUYWIN-UHFFFAOYSA-N 0 3 169.199 0.908 50 0 in-vitro ACAAHN CC[C@@H](C)[C@H](N)C(=O)NC 19439068 351390791 /nfs/dbraw/zinc/39/07/91/351390791.db2.gz PCWZFJQSFIEREL-RITPCOANSA-N 0 3 144.218 0.106 50 0 ACAAHN O[C@H]1CN(Cc2ccccc2)C[C@@H]1O 2572368 351313502 /nfs/dbraw/zinc/31/35/02/351313502.db2.gz QJRIUWQPJVPYSO-QWRGUYRKSA-N 0 3 193.246 0.224 50 0 in-vitro ACAAHN O[C@@H]1CN(Cc2ccccc2)C[C@H]1O 2572367 351313537 /nfs/dbraw/zinc/31/35/37/351313537.db2.gz QJRIUWQPJVPYSO-GHMZBOCLSA-N 0 3 193.246 0.224 50 0 in-vitro ACAAHN C[C@@H]1CC(=O)[C@H](C)CN1 3099911 351315920 /nfs/dbraw/zinc/31/59/20/351315920.db2.gz KZAGJHDAWXVDQX-PHDIDXHHSA-N 0 3 127.187 0.573 50 0 ACAAHN O=Cc1ccc(N2CCNCC2)s1 3346495 351317922 /nfs/dbraw/zinc/31/79/22/351317922.db2.gz HWRCNHFGKABYGW-UHFFFAOYSA-N 0 3 196.275 0.970 50 0 ACAAHN C[C@@H]1CNCS1 3609067 351318323 /nfs/dbraw/zinc/31/83/23/351318323.db2.gz WPSFOSFHXXIFDR-SCSAIBSYSA-N 0 3 103.190 0.669 50 0 ACAAHN CC[C@@H](C)N[C@H]1CCS(=O)(=O)C1 3866508 351322004 /nfs/dbraw/zinc/32/20/04/351322004.db2.gz IYMHRCANDIVXEC-SFYZADRCSA-N 0 3 191.296 0.562 50 0 ACAAHN C[C@@H]1COC[C@@H](C)N1 3875939 351322713 /nfs/dbraw/zinc/32/27/13/351322713.db2.gz MDKHWJFKHDRFFZ-PHDIDXHHSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN c1[nH]nc2c1CNCC2 4243542 351325842 /nfs/dbraw/zinc/32/58/42/351325842.db2.gz VGMJQHONPAXABH-UHFFFAOYSA-N 0 3 123.159 0.055 50 0 in-vitro ACAAHN c1cc2c(cn1)CNC2 4203918 351325858 /nfs/dbraw/zinc/32/58/58/351325858.db2.gz HIACNNDCIUUION-UHFFFAOYSA-N 0 3 120.155 0.685 50 0 in-vitro ACAAHN c1csc(N2CCNCC2)n1 4290090 351326808 /nfs/dbraw/zinc/32/68/08/351326808.db2.gz WQFWIVTXNKRNJZ-UHFFFAOYSA-N 0 3 169.253 0.553 50 0 in-vitro ACAAHN C[C@@H]1CC(=O)CCN1 4343350 351328242 /nfs/dbraw/zinc/32/82/42/351328242.db2.gz OFVHMZSKMQPCKB-RXMQYKEDSA-N 0 3 113.160 0.327 50 0 in-vitro ACAAHN Cc1ncc(N)n1C 5116468 351338515 /nfs/dbraw/zinc/33/85/15/351338515.db2.gz CNBBPEZNHKKEKJ-UHFFFAOYSA-N 0 3 111.148 0.311 50 0 ACAAHN OC12CCN(CC1)CC2 5134166 351339432 /nfs/dbraw/zinc/33/94/32/351339432.db2.gz RQRSQXFVRUWISR-UHFFFAOYSA-N 0 3 127.187 0.217 50 0 in-vitro ACAAHN CC(C)C(=O)NCCN(C)C 11638438 351361104 /nfs/dbraw/zinc/36/11/04/351361104.db2.gz PNFGNHGNXRWCQW-UHFFFAOYSA-N 0 3 158.245 0.320 50 0 in-vitro ACAAHN OCCOCCN1CCCCC1 5375444 351342727 /nfs/dbraw/zinc/34/27/27/351342727.db2.gz YVMNPPASXPOPIQ-UHFFFAOYSA-N 0 3 173.256 0.481 50 0 ACAAHN C[C@@H]1CCCCN1CC(N)=O 5672491 351346761 /nfs/dbraw/zinc/34/67/61/351346761.db2.gz APOFMXCNXQMJNH-SSDOTTSWSA-N 0 3 156.229 0.346 50 0 ACAAHN OCCNC[C@@H](O)c1ccccc1 6116199 351349922 /nfs/dbraw/zinc/34/99/22/351349922.db2.gz LHUDRSNXNPORPA-SNVBAGLBSA-N 0 3 181.235 0.302 50 0 in-vitro ACAAHN OCCNC[C@H](O)c1ccccc1 6116395 351350165 /nfs/dbraw/zinc/35/01/65/351350165.db2.gz LHUDRSNXNPORPA-JTQLQIEISA-N 0 3 181.235 0.302 50 0 in-vitro ACAAHN C[C@@H]1CCCN(CC(N)=O)C1 14193746 351372826 /nfs/dbraw/zinc/37/28/26/351372826.db2.gz VDUDAWJCIMSEDT-SSDOTTSWSA-N 0 3 156.229 0.204 50 0 in-vitro ACAAHN OCCNCc1ccsc1 7524971 351354934 /nfs/dbraw/zinc/35/49/34/351354934.db2.gz QAXSMAOCBFMSNC-UHFFFAOYSA-N 0 3 157.238 0.830 50 0 in-vitro ACAAHN CC(C)CNC(=O)[C@@H]1CCCCN1 19413016 351389589 /nfs/dbraw/zinc/38/95/89/351389589.db2.gz DRVXUMFNQUQULU-VIFPVBQESA-N 0 3 184.283 0.901 50 0 ACAAHN c1cn2c(n1)NCCC2 11920167 351362115 /nfs/dbraw/zinc/36/21/15/351362115.db2.gz VCZBRPRKZKPDQD-UHFFFAOYSA-N 0 3 123.159 0.699 50 0 in-vitro ACAAHN C[C@@H]1CNC(C)(C)CO1 11950126 351362020 /nfs/dbraw/zinc/36/20/20/351362020.db2.gz HNEUNOOQVVWQNF-ZCFIWIBFSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN CC(C)C[C@H](N)C(=O)NC1CC1 11960868 351362873 /nfs/dbraw/zinc/36/28/73/351362873.db2.gz AOCXGTGWKFAMDR-QMMMGPOBSA-N 0 3 170.256 0.638 50 0 ACAAHN CC(C)C[C@H](N)C(=O)NC(C)C 11960864 351362902 /nfs/dbraw/zinc/36/29/02/351362902.db2.gz AEIHZGOSMYYCAH-QMMMGPOBSA-N 0 3 172.272 0.884 50 0 ACAAHN CC[C@@H](C)[C@H](N)C(=O)NC(C)C 11959177 351363040 /nfs/dbraw/zinc/36/30/40/351363040.db2.gz VCUPSOZUSVGUIK-SFYZADRCSA-N 0 3 172.272 0.884 50 0 ACAAHN CC(C)CNC(=O)[C@@H](N)C(C)C 11958268 351363136 /nfs/dbraw/zinc/36/31/36/351363136.db2.gz GCNQFWALMAHDQL-QMMMGPOBSA-N 0 3 172.272 0.742 50 0 ACAAHN CC(C)CNC(=O)[C@H](C)N 11957325 351363147 /nfs/dbraw/zinc/36/31/47/351363147.db2.gz DOHLDWQZEPRKEW-LURJTMIESA-N 0 3 144.218 0.106 50 0 ACAAHN CC(C)C[C@H](N)C(=O)N1CCCC1 11960880 351363476 /nfs/dbraw/zinc/36/34/76/351363476.db2.gz SDPYMZWEYMJMGO-VIFPVBQESA-N 0 3 184.283 0.982 50 0 ACAAHN c1coc([C@@H]2CNCCN2)c1 19370456 351389591 /nfs/dbraw/zinc/38/95/91/351389591.db2.gz LOKVZWIGUJYFLY-ZETCQYMHSA-N 0 3 152.197 0.514 50 0 ACAAHN Oc1ccc2c(c1)CNCCN2 12650555 351366462 /nfs/dbraw/zinc/36/64/62/351366462.db2.gz JQYCOQDSDCFYKU-UHFFFAOYSA-N 0 3 164.208 0.907 50 0 in-vitro ACAAHN C[C@@H]1CNCCC1=O 12650056 351366594 /nfs/dbraw/zinc/36/65/94/351366594.db2.gz KTWRIXHINMYODR-RXMQYKEDSA-N 0 3 113.160 0.185 50 0 in-vitro ACAAHN C[C@@H]1O[C@@H](O)CC[C@H]1N(C)C 13357631 351368540 /nfs/dbraw/zinc/36/85/40/351368540.db2.gz OSOMGRACWFYJNS-XLPZGREQSA-N 0 3 159.229 0.434 50 0 ACAAHN C[C@@H]1O[C@@H](O)CC[C@@H]1N(C)C 13357637 351368580 /nfs/dbraw/zinc/36/85/80/351368580.db2.gz OSOMGRACWFYJNS-BIIVOSGPSA-N 0 3 159.229 0.434 50 0 ACAAHN C[C@@H]1C[C@@H](C)CN(CC(N)=O)C1 14194603 351372457 /nfs/dbraw/zinc/37/24/57/351372457.db2.gz NHJNWHCUXALULB-HTQZYQBOSA-N 0 3 170.256 0.450 50 0 ACAAHN C[C@@H]1O[C@H](O)CC[C@@H]1N(C)C 14420521 351373290 /nfs/dbraw/zinc/37/32/90/351373290.db2.gz OSOMGRACWFYJNS-FXQIFTODSA-N 0 3 159.229 0.434 50 0 ACAAHN OCCNc1ccncc1 15443514 351379204 /nfs/dbraw/zinc/37/92/04/351379204.db2.gz MGSLNQCOIOCSBQ-UHFFFAOYSA-N 0 3 138.170 0.486 50 0 in-vitro ACAAHN OCCNCc1ccccc1F 16449678 351380481 /nfs/dbraw/zinc/38/04/81/351380481.db2.gz KQBZLORTKBGHPZ-UHFFFAOYSA-N 0 3 169.199 0.908 50 0 in-vitro ACAAHN C[C@@H]1CCCN(CC(=O)NC2CC2)C1 16957852 351381241 /nfs/dbraw/zinc/38/12/41/351381241.db2.gz JQEVYGSMSXMWCB-SECBINFHSA-N 0 3 196.294 0.997 50 0 ACAAHN O=C(CN1CCCC1)NC1CC1 16957729 351381432 /nfs/dbraw/zinc/38/14/32/351381432.db2.gz HSKMXSHZHINELZ-UHFFFAOYSA-N 0 3 168.240 0.361 50 0 ACAAHN Oc1ccc2c(c1)CNC2 18530123 351385040 /nfs/dbraw/zinc/38/50/40/351385040.db2.gz URZKENDTAFDRKA-UHFFFAOYSA-N 0 3 135.166 0.995 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@@H](C2CC2)O1 18879429 351386566 /nfs/dbraw/zinc/38/65/66/351386566.db2.gz RNKRUMKDAJVRSL-SVRRBLITSA-N 0 3 141.214 0.773 50 0 in-vitro ACAAHN CCOc1ncccc1CN 19093251 351387234 /nfs/dbraw/zinc/38/72/34/351387234.db2.gz STCIIFCOOYREBT-UHFFFAOYSA-N 0 3 152.197 0.939 50 0 in-vitro ACAAHN CC(C)C[C@@H](N)c1ncnn1C 19091744 351387578 /nfs/dbraw/zinc/38/75/78/351387578.db2.gz YOIGCOHFFYEZLZ-SSDOTTSWSA-N 0 3 168.244 0.861 50 0 in-vitro ACAAHN CC(C)C[C@H](N)c1ncnn1C 19091748 351387921 /nfs/dbraw/zinc/38/79/21/351387921.db2.gz YOIGCOHFFYEZLZ-ZETCQYMHSA-N 0 3 168.244 0.861 50 0 in-vitro ACAAHN c1coc([C@H]2CNCCN2)c1 19370455 351389303 /nfs/dbraw/zinc/38/93/03/351389303.db2.gz LOKVZWIGUJYFLY-SSDOTTSWSA-N 0 3 152.197 0.514 50 0 ACAAHN CC[C@@H](C)NC(=O)CNC 19404625 351389547 /nfs/dbraw/zinc/38/95/47/351389547.db2.gz BISYWLMQJSJTNY-ZCFIWIBFSA-N 0 3 144.218 0.121 50 0 ACAAHN CC(C)CNC(=O)[C@H]1CCCCN1 19413018 351389556 /nfs/dbraw/zinc/38/95/56/351389556.db2.gz DRVXUMFNQUQULU-SECBINFHSA-N 0 3 184.283 0.901 50 0 ACAAHN C[C@@H]1CCCN(C(=O)[C@@H](C)N)C1 19475140 351390754 /nfs/dbraw/zinc/39/07/54/351390754.db2.gz RHRGYSCEYCBJMG-HTQZYQBOSA-N 0 3 170.256 0.592 50 0 ACAAHN CC(C)C[C@@H](N)C(=O)N(C)C 19472652 351390756 /nfs/dbraw/zinc/39/07/56/351390756.db2.gz VINQQWZFGIKZAZ-SSDOTTSWSA-N 0 3 158.245 0.448 50 0 in-vitro ACAAHN CC[C@@H](C)NC(=O)[C@@H](C)N 19475103 351390758 /nfs/dbraw/zinc/39/07/58/351390758.db2.gz MZBPIBHKPQRGGT-PHDIDXHHSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN CC(C)C[C@@H](N)C(=O)NC(C)C 19441203 351390799 /nfs/dbraw/zinc/39/07/99/351390799.db2.gz AEIHZGOSMYYCAH-MRVPVSSYSA-N 0 3 172.272 0.884 50 0 ACAAHN CC(C)CNC(=O)[C@H](N)C(C)C 19477126 351390828 /nfs/dbraw/zinc/39/08/28/351390828.db2.gz GCNQFWALMAHDQL-MRVPVSSYSA-N 0 3 172.272 0.742 50 0 ACAAHN CC[C@@H](C)[C@@H](N)C(=O)NC 19439064 351390864 /nfs/dbraw/zinc/39/08/64/351390864.db2.gz PCWZFJQSFIEREL-PHDIDXHHSA-N 0 3 144.218 0.106 50 0 ACAAHN CC[C@@H](C)NC(=O)[C@H](C)N 19475107 351390963 /nfs/dbraw/zinc/39/09/63/351390963.db2.gz MZBPIBHKPQRGGT-RITPCOANSA-N 0 3 144.218 0.248 50 0 in-vitro ACAAHN CC(C)C[C@@H](N)C(=O)NC1CC1 19476706 351391196 /nfs/dbraw/zinc/39/11/96/351391196.db2.gz AOCXGTGWKFAMDR-MRVPVSSYSA-N 0 3 170.256 0.638 50 0 ACAAHN C[C@@H]1CCCN(C(=O)CN)C1 19505028 351391301 /nfs/dbraw/zinc/39/13/01/351391301.db2.gz FTQDJJNFBVZHEN-SSDOTTSWSA-N 0 3 156.229 0.204 50 0 ACAAHN CC[C@@H](C)NC(=O)[C@H](N)C(C)C 19478754 351391610 /nfs/dbraw/zinc/39/16/10/351391610.db2.gz PJSLBNWKRDGEAM-HTQZYQBOSA-N 0 3 172.272 0.884 50 0 ACAAHN CC[C@@H](C)NC(=O)[C@@H](N)C(C)C 19478750 351391680 /nfs/dbraw/zinc/39/16/80/351391680.db2.gz PJSLBNWKRDGEAM-SFYZADRCSA-N 0 3 172.272 0.884 50 0 ACAAHN CC(C)C[C@H](N)C(=O)N(C)C 19472654 351391730 /nfs/dbraw/zinc/39/17/30/351391730.db2.gz VINQQWZFGIKZAZ-ZETCQYMHSA-N 0 3 158.245 0.448 50 0 in-vitro ACAAHN C[C@@H]1CCCCN1C(=O)CN 19514567 351392058 /nfs/dbraw/zinc/39/20/58/351392058.db2.gz PKURTDDRTXPMFY-SSDOTTSWSA-N 0 3 156.229 0.346 50 0 ACAAHN CC(C)CNC(=O)[C@@H](C)N 19508446 351392282 /nfs/dbraw/zinc/39/22/82/351392282.db2.gz DOHLDWQZEPRKEW-ZCFIWIBFSA-N 0 3 144.218 0.106 50 0 ACAAHN OCCc1cc([C@@H]2CCCN2)no1 19686288 351392942 /nfs/dbraw/zinc/39/29/42/351392942.db2.gz CPJIYFNFJJPELC-QMMMGPOBSA-N 0 3 182.223 0.634 50 0 ACAAHN OCCc1cc([C@@H]2CCCCN2)[nH]n1 19686252 351393041 /nfs/dbraw/zinc/39/30/41/351393041.db2.gz OOASKDDSXRVAAN-VIFPVBQESA-N 0 3 195.266 0.759 50 0 ACAAHN OCc1cc([C@H]2CCCCN2)[nH]n1 19686250 351393048 /nfs/dbraw/zinc/39/30/48/351393048.db2.gz DWKDEXSMFZHIBD-MRVPVSSYSA-N 0 3 181.239 0.717 50 0 ACAAHN OCCc1cc([C@H]2CCCN2)no1 19686290 351393150 /nfs/dbraw/zinc/39/31/50/351393150.db2.gz CPJIYFNFJJPELC-MRVPVSSYSA-N 0 3 182.223 0.634 50 0 ACAAHN OCCc1cc([C@H]2CCCCN2)[nH]n1 19686254 351393230 /nfs/dbraw/zinc/39/32/30/351393230.db2.gz OOASKDDSXRVAAN-SECBINFHSA-N 0 3 195.266 0.759 50 0 ACAAHN OCc1cc([C@@H]2CCCCN2)[nH]n1 19686248 351393246 /nfs/dbraw/zinc/39/32/46/351393246.db2.gz DWKDEXSMFZHIBD-QMMMGPOBSA-N 0 3 181.239 0.717 50 0 ACAAHN c1csc([C@@H]2CNCCN2)c1 19772828 351393811 /nfs/dbraw/zinc/39/38/11/351393811.db2.gz BFVCDPJJFUPNAQ-ZETCQYMHSA-N 0 3 168.265 0.982 50 0 in-vitro ACAAHN C[C@@H]1Nc2ccncc2NC1=O 19763830 351393886 /nfs/dbraw/zinc/39/38/86/351393886.db2.gz QMYSSJDBKNGLKT-YFKPBYRVSA-N 0 3 163.180 0.834 50 0 in-vitro ACAAHN c1csc([C@H]2CNCCN2)c1 19772827 351394412 /nfs/dbraw/zinc/39/44/12/351394412.db2.gz BFVCDPJJFUPNAQ-SSDOTTSWSA-N 0 3 168.265 0.982 50 0 in-vitro ACAAHN OC[C@H]1Cc2ccccc2CN1 19802513 351395362 /nfs/dbraw/zinc/39/53/62/351395362.db2.gz ZSKDXMLMMQFHGW-SNVBAGLBSA-N 0 3 163.220 0.693 50 0 in-vivo ACAAHN OC[C@@H]1Cc2ccccc2CN1 19798351 351395637 /nfs/dbraw/zinc/39/56/37/351395637.db2.gz ZSKDXMLMMQFHGW-JTQLQIEISA-N 0 3 163.220 0.693 50 0 in-vivo ACAAHN c1cncc([C@@H]2CNCCN2)c1 19850805 351395928 /nfs/dbraw/zinc/39/59/28/351395928.db2.gz CGUDKJYHYOYXAQ-VIFPVBQESA-N 0 3 163.224 0.316 50 0 in-vitro ACAAHN c1cncc([C@H]2CNCCN2)c1 19850803 351395941 /nfs/dbraw/zinc/39/59/41/351395941.db2.gz CGUDKJYHYOYXAQ-SECBINFHSA-N 0 3 163.224 0.316 50 0 in-vitro ACAAHN CC(C)CN1CCOCC1 19943523 351398748 /nfs/dbraw/zinc/39/87/48/351398748.db2.gz QKVSMSABRNCNRS-UHFFFAOYSA-N 0 3 143.230 0.975 50 0 in-vitro ACAAHN C[C@@H]1CN(C)CCN1C 20230763 351402815 /nfs/dbraw/zinc/40/28/15/351402815.db2.gz UAIVFDJJMVMUGY-SSDOTTSWSA-N 0 3 128.219 0.252 50 0 ACAAHN CCS(=O)(=O)c1cccc(CN)c1 20263249 351403154 /nfs/dbraw/zinc/40/31/54/351403154.db2.gz PATBAXHTZOVOMD-UHFFFAOYSA-N 0 3 199.275 0.939 50 0 ACAAHN CCS(=O)(=O)c1ccc(CN)cc1 20263247 351403320 /nfs/dbraw/zinc/40/33/20/351403320.db2.gz SLAFBMBRXKFTDS-UHFFFAOYSA-N 0 3 199.275 0.939 50 0 in-vitro ACAAHN C[C@@H]1CO[C@H](C)CN1 20282325 351404220 /nfs/dbraw/zinc/40/42/20/351404220.db2.gz RPSYMAMREDJAES-PHDIDXHHSA-N 0 3 115.176 0.383 50 0 ACAAHN c1ncc2c(n1)CCNC2 20383433 351404325 /nfs/dbraw/zinc/40/43/25/351404325.db2.gz STXKJIIHKFGUCY-UHFFFAOYSA-N 0 3 135.170 0.122 50 0 in-vitro ACAAHN CC(C)C1=NO[C@@H](CN)C1 20439517 351405281 /nfs/dbraw/zinc/40/52/81/351405281.db2.gz YGWFIJQFVZPVGH-ZCFIWIBFSA-N 0 3 142.202 0.746 50 0 ACAAHN CC(C)C1=NO[C@H](CN)C1 20439521 351405356 /nfs/dbraw/zinc/40/53/56/351405356.db2.gz YGWFIJQFVZPVGH-LURJTMIESA-N 0 3 142.202 0.746 50 0 ACAAHN c1cc2c(cn1)CNCC2 20446503 351405874 /nfs/dbraw/zinc/40/58/74/351405874.db2.gz OZTPQWRLHLQVBD-UHFFFAOYSA-N 0 3 134.182 0.727 50 0 in-vitro ACAAHN O[C@@H]1CNCc2ccccc21 20971900 351407999 /nfs/dbraw/zinc/40/79/99/351407999.db2.gz HTHIHJJKFYXSOQ-SECBINFHSA-N 0 3 149.193 0.823 50 0 in-vitro ACAAHN OCCCNc1ccncc1 21801695 351409062 /nfs/dbraw/zinc/40/90/62/351409062.db2.gz BPEXRVODEMJKPI-UHFFFAOYSA-N 0 3 152.197 0.876 50 0 in-vitro ACAAHN c1cc([C@H]2CNCCN2)cs1 22113713 351412070 /nfs/dbraw/zinc/41/20/70/351412070.db2.gz CNCNNYFNOXHYAC-MRVPVSSYSA-N 0 3 168.265 0.982 50 0 in-vitro ACAAHN c1cc([C@@H]2CNCCN2)cs1 22113717 351412782 /nfs/dbraw/zinc/41/27/82/351412782.db2.gz CNCNNYFNOXHYAC-QMMMGPOBSA-N 0 3 168.265 0.982 50 0 in-vitro ACAAHN CCOc1ccc(CN)cn1 22170963 351413340 /nfs/dbraw/zinc/41/33/40/351413340.db2.gz AMCRMLLUWGBHQF-UHFFFAOYSA-N 0 3 152.197 0.939 50 0 ACAAHN CCOc1cc(CN)ccn1 22170631 351413787 /nfs/dbraw/zinc/41/37/87/351413787.db2.gz HTHXFXLHFSGNOE-UHFFFAOYSA-N 0 3 152.197 0.939 50 0 in-vitro ACAAHN CC[C@@H](C)N1CCN(CCO)CC1 22786939 351414562 /nfs/dbraw/zinc/41/45/62/351414562.db2.gz QCHFTLQCZUMQKJ-SNVBAGLBSA-N 0 3 186.299 0.395 50 0 in-vitro ACAAHN c1cc2c(cn1)CCNC2 24190115 351415533 /nfs/dbraw/zinc/41/55/33/351415533.db2.gz KPZPSEIHRIDPKH-UHFFFAOYSA-N 0 3 134.182 0.727 50 0 in-vitro ACAAHN C[C@@]1(C2CC2)CNCCO1 23789592 351415697 /nfs/dbraw/zinc/41/56/97/351415697.db2.gz ADDYLHAEIGUETQ-QMMMGPOBSA-N 0 3 141.214 0.775 50 0 ACAAHN c1cc2c(cn1)OCCN2 24190271 351416201 /nfs/dbraw/zinc/41/62/01/351416201.db2.gz AMSFZNPHLRKOIB-UHFFFAOYSA-N 0 3 136.154 0.886 50 0 in-vitro ACAAHN O=c1[nH]ccc2c1CNCC2 24624527 351417002 /nfs/dbraw/zinc/41/70/02/351417002.db2.gz VMEJNHWPMWSWRE-UHFFFAOYSA-N 0 3 150.181 0.021 50 0 in-vitro ACAAHN c1ncn2c1CNCCC2 24532930 351416908 /nfs/dbraw/zinc/41/69/08/351416908.db2.gz ROBUFWGBHVMREY-UHFFFAOYSA-N 0 3 137.186 0.376 50 0 ACAAHN Nc1ccnc2c1CNCC2 24625064 351417190 /nfs/dbraw/zinc/41/71/90/351417190.db2.gz WQOCIAIXVFNOKT-UHFFFAOYSA-N 0 3 149.197 0.310 50 0 ACAAHN CC(C)CS(=O)(=O)CCN 26509257 351419395 /nfs/dbraw/zinc/41/93/95/351419395.db2.gz FROXWMDFGKVYPR-UHFFFAOYSA-N 0 3 165.258 0.016 50 0 in-vitro ACAAHN OCCNCc1cccc(F)c1 26515746 351419894 /nfs/dbraw/zinc/41/98/94/351419894.db2.gz NNDQECFRHRMOST-UHFFFAOYSA-N 0 3 169.199 0.908 50 0 in-vitro ACAAHN OC[C@@H]1CNCc2ccccc21 27517992 351420528 /nfs/dbraw/zinc/42/05/28/351420528.db2.gz YQDVXSZMLVXACO-VIFPVBQESA-N 0 3 163.220 0.866 50 0 ACAAHN C[C@@H]1CCc2n[nH]c(CN)c21 28378441 351420948 /nfs/dbraw/zinc/42/09/48/351420948.db2.gz TUTVKVDUCUQWSK-RXMQYKEDSA-N 0 3 151.213 0.918 50 0 ACAAHN OC[C@H]1CNCc2ccccc21 27517993 351420962 /nfs/dbraw/zinc/42/09/62/351420962.db2.gz YQDVXSZMLVXACO-SECBINFHSA-N 0 3 163.220 0.866 50 0 ACAAHN Oc1cnc2c(c1)CNCC2 30678257 351422354 /nfs/dbraw/zinc/42/23/54/351422354.db2.gz ZCZXOFXBMBTCKF-UHFFFAOYSA-N 0 3 150.181 0.433 50 0 in-vitro ACAAHN C[C@@H]1CNCC(C)(C)O1 32005360 351424797 /nfs/dbraw/zinc/42/47/97/351424797.db2.gz OQUWOWHKASMPNF-ZCFIWIBFSA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN c1c[nH]c([C@H]2CCCN2)n1 32914830 351428670 /nfs/dbraw/zinc/42/86/70/351428670.db2.gz JUJYNCPRVMVRCV-ZCFIWIBFSA-N 0 3 137.186 0.834 50 0 in-vitro ACAAHN C[C@@H]1CCCC[C@H]1N(C)CC(N)=O 32777662 351428766 /nfs/dbraw/zinc/42/87/66/351428766.db2.gz XSFNDOMZJAFXNW-RKDXNWHRSA-N 0 3 184.283 0.982 50 0 ACAAHN C[C@@H]1CCCC[C@@H]1N(C)CC(N)=O 32777658 351429107 /nfs/dbraw/zinc/42/91/07/351429107.db2.gz XSFNDOMZJAFXNW-BDAKNGLRSA-N 0 3 184.283 0.982 50 0 ACAAHN CC(C)C[C@H]1NCCCNC1=O 34079013 351434760 /nfs/dbraw/zinc/43/47/60/351434760.db2.gz NISDQXINCGKUDS-MRVPVSSYSA-N 0 3 170.256 0.511 50 0 in-vitro ACAAHN CC(C)C[C@@H]1NCCCNC1=O 34079014 351435151 /nfs/dbraw/zinc/43/51/51/351435151.db2.gz NISDQXINCGKUDS-QMMMGPOBSA-N 0 3 170.256 0.511 50 0 in-vitro ACAAHN CC(C)CN1CCN(CCO)CC1 35577861 351450287 /nfs/dbraw/zinc/45/02/87/351450287.db2.gz RLNYZCCAKAPCFX-UHFFFAOYSA-N 0 3 186.299 0.252 50 0 in-vitro ACAAHN CC(C)C[C@H](N)C(=O)Nc1cn[nH]c1 35764247 351454449 /nfs/dbraw/zinc/45/44/49/351454449.db2.gz ALGKOHNGIBYOCC-QMMMGPOBSA-N 0 3 196.254 0.722 50 0 ACAAHN C[C@@H]1CN[C@H]2COCC[C@@H]2O1 36306352 351455756 /nfs/dbraw/zinc/45/57/56/351455756.db2.gz PASSMWGQKXTUJS-CSMHCCOUSA-N 0 3 157.213 0.152 50 0 in-vitro ACAAHN C[C@@H]1CN[C@@H]2COCC[C@@H]2O1 36306348 351455856 /nfs/dbraw/zinc/45/58/56/351455856.db2.gz PASSMWGQKXTUJS-PRJMDXOYSA-N 0 3 157.213 0.152 50 0 in-vitro ACAAHN C[C@@H]1CCCN([C@H](C)C(N)=O)C1 36426219 351456657 /nfs/dbraw/zinc/45/66/57/351456657.db2.gz PNFJLSHWBWNVQQ-HTQZYQBOSA-N 0 3 170.256 0.592 50 0 ACAAHN CC(C)C[C@@](C)(N)C(N)=O 37870568 351474833 /nfs/dbraw/zinc/47/48/33/351474833.db2.gz FTJJDCJLMLWWPS-SSDOTTSWSA-N 0 3 144.218 0.235 50 0 in-vitro ACAAHN CC(C)C[C@](C)(N)C(N)=O 37870567 351474890 /nfs/dbraw/zinc/47/48/90/351474890.db2.gz FTJJDCJLMLWWPS-ZETCQYMHSA-N 0 3 144.218 0.235 50 0 in-vitro ACAAHN c1nc(C2CC2)nc2c1CNCC2 38579742 351482152 /nfs/dbraw/zinc/48/21/52/351482152.db2.gz ZDGDGQPIOQEJCQ-UHFFFAOYSA-N 0 3 175.235 1.000 50 0 in-vitro ACAAHN C[C@@]1(C(N)=O)CCCCN1 39064156 351486978 /nfs/dbraw/zinc/48/69/78/351486978.db2.gz UJJZRIQSYSSYFS-ZETCQYMHSA-N 0 3 142.202 0.004 50 0 in-vitro ACAAHN C[C@@H]1NC[C@@H](C)O[C@@H]1C 39220055 351497953 /nfs/dbraw/zinc/49/79/53/351497953.db2.gz MJGLVABJZDPYDJ-DSYKOEDSSA-N 0 3 129.203 0.772 50 0 in-vitro ACAAHN C[C@@H]1CN[C@H](C)[C@@H](C)O1 39220053 351497986 /nfs/dbraw/zinc/49/79/86/351497986.db2.gz MJGLVABJZDPYDJ-FSDSQADBSA-N 0 3 129.203 0.772 50 0 in-vitro ACAAHN C[C@@H]1O[C@H](C)CN[C@@H]1C 39220054 351498276 /nfs/dbraw/zinc/49/82/76/351498276.db2.gz MJGLVABJZDPYDJ-QYNIQEEDSA-N 0 3 129.203 0.772 50 0 in-vitro ACAAHN C[C@@H]1CCCN(CC(=O)N(C)C)C1 40161803 351504060 /nfs/dbraw/zinc/50/40/60/351504060.db2.gz HOBYEBJOSXGTHC-SECBINFHSA-N 0 3 184.283 0.807 50 0 ACAAHN CC(C)=CCN1CCN(CCO)CC1 40009427 351504201 /nfs/dbraw/zinc/50/42/01/351504201.db2.gz XOCJKASDYAELPW-UHFFFAOYSA-N 0 3 198.310 0.563 50 0 ACAAHN c1noc([C@@H]2CCCN2)n1 40454064 351507849 /nfs/dbraw/zinc/50/78/49/351507849.db2.gz ANLVMPLXUXEQBJ-YFKPBYRVSA-N 0 3 139.158 0.494 50 0 ACAAHN c1noc([C@H]2CCCN2)n1 40454065 351508021 /nfs/dbraw/zinc/50/80/21/351508021.db2.gz ANLVMPLXUXEQBJ-RXMQYKEDSA-N 0 3 139.158 0.494 50 0 ACAAHN C[C@@H]1CC(=O)C[C@@H](C)N1 40539473 351509346 /nfs/dbraw/zinc/50/93/46/351509346.db2.gz LVYOYMNCAWSORG-PHDIDXHHSA-N 0 3 127.187 0.716 50 0 in-vitro ACAAHN C[C@@H](c1ccccc1)[C@H](N)C(N)=O 41085119 351515776 /nfs/dbraw/zinc/51/57/76/351515776.db2.gz BUQIBZOVGKPKSN-CBAPKCEASA-N 0 3 178.235 0.603 50 0 in-vitro ACAAHN C[C@@H](c1ccccc1)[C@@H](N)C(N)=O 41085124 351516398 /nfs/dbraw/zinc/51/63/98/351516398.db2.gz BUQIBZOVGKPKSN-IONNQARKSA-N 0 3 178.235 0.603 50 0 in-vitro ACAAHN C[C@@H]1CCCCN1CC(=O)N(C)C 41362574 351518568 /nfs/dbraw/zinc/51/85/68/351518568.db2.gz ASZORCMRTYJNPV-SECBINFHSA-N 0 3 184.283 0.949 50 0 ACAAHN c1nc([C@@H]2CCCCN2)n[nH]1 42041029 351519710 /nfs/dbraw/zinc/51/97/10/351519710.db2.gz RONDMOYIJWDSEP-LURJTMIESA-N 0 3 152.201 0.619 50 0 in-vitro ACAAHN c1nnc([C@@H]2CCCC[NH2+]2)[n-]1 42041029 351519714 /nfs/dbraw/zinc/51/97/14/351519714.db2.gz RONDMOYIJWDSEP-LURJTMIESA-N 0 3 152.201 0.619 50 0 in-vitro ACAAHN c1nnc([C@@H]2CCCCN2)[nH]1 42041029 351519717 /nfs/dbraw/zinc/51/97/17/351519717.db2.gz RONDMOYIJWDSEP-LURJTMIESA-N 0 3 152.201 0.619 50 0 in-vitro ACAAHN c1nc([C@H]2CCCCN2)n[nH]1 42041032 351520164 /nfs/dbraw/zinc/52/01/64/351520164.db2.gz RONDMOYIJWDSEP-ZCFIWIBFSA-N 0 3 152.201 0.619 50 0 in-vitro ACAAHN c1nnc([C@H]2CCCC[NH2+]2)[n-]1 42041032 351520167 /nfs/dbraw/zinc/52/01/67/351520167.db2.gz RONDMOYIJWDSEP-ZCFIWIBFSA-N 0 3 152.201 0.619 50 0 in-vitro ACAAHN c1nnc([C@H]2CCCCN2)[nH]1 42041032 351520169 /nfs/dbraw/zinc/52/01/69/351520169.db2.gz RONDMOYIJWDSEP-ZCFIWIBFSA-N 0 3 152.201 0.619 50 0 in-vitro ACAAHN CC(C)C(=O)OC1CNC1 42769014 351524488 /nfs/dbraw/zinc/52/44/88/351524488.db2.gz NXKPVYKOZOIGBZ-UHFFFAOYSA-N 0 3 143.186 0.157 50 0 ACAAHN CC(C)CC(=O)OC1CNC1 42769097 351524898 /nfs/dbraw/zinc/52/48/98/351524898.db2.gz MWJVXASZPFAXNH-UHFFFAOYSA-N 0 3 157.213 0.548 50 0 ACAAHN CN(C)[C@H]1CCC/C=C\C(=O)NC1 43214863 351526058 /nfs/dbraw/zinc/52/60/58/351526058.db2.gz OSFRXVZCANLJKB-PGBBXKAQSA-N 0 3 182.267 0.773 50 0 ACAAHN O[C@@H]1CCCC[C@@]12NCCS2 43827793 351534215 /nfs/dbraw/zinc/53/42/15/351534215.db2.gz DZCJQVCQYHOUPW-SFYZADRCSA-N 0 3 173.281 0.954 50 0 ACAAHN O[C@H]1CCCC[C@@]12NCCS2 43827799 351534497 /nfs/dbraw/zinc/53/44/97/351534497.db2.gz DZCJQVCQYHOUPW-YUMQZZPRSA-N 0 3 173.281 0.954 50 0 ACAAHN O[C@H]1CCCC[C@]12NCCS2 43827796 351534619 /nfs/dbraw/zinc/53/46/19/351534619.db2.gz DZCJQVCQYHOUPW-JGVFFNPUSA-N 0 3 173.281 0.954 50 0 ACAAHN O[C@@H]1CCCC[C@]12NCCS2 43827789 351534685 /nfs/dbraw/zinc/53/46/85/351534685.db2.gz DZCJQVCQYHOUPW-HTQZYQBOSA-N 0 3 173.281 0.954 50 0 ACAAHN OCc1ccc2c(c1)CNCCO2 47218777 351544262 /nfs/dbraw/zinc/54/42/62/351544262.db2.gz LHGNLBBGAOCRJB-UHFFFAOYSA-N 0 3 179.219 0.661 50 0 in-vitro ACAAHN Oc1ccc2c(c1)CNCCO2 47218773 351544966 /nfs/dbraw/zinc/54/49/66/351544966.db2.gz AHEPIFWCUQGFQX-UHFFFAOYSA-N 0 3 165.192 0.874 50 0 ACAAHN O=Cc1ccc2c(c1)CNCCO2 47218775 351545083 /nfs/dbraw/zinc/54/50/83/351545083.db2.gz NRXCEWQBLXMIHP-UHFFFAOYSA-N 0 3 177.203 0.981 50 0 ACAAHN CC(C)=CCN(C)CCO 49633863 351548771 /nfs/dbraw/zinc/54/87/71/351548771.db2.gz MRMXXVUJOWHKMB-UHFFFAOYSA-N 0 3 143.230 0.877 50 0 in-vitro ACAAHN CN(CCO)CCOc1ccccc1 49633606 351548814 /nfs/dbraw/zinc/54/88/14/351548814.db2.gz HYGYCZYEPMSPAP-UHFFFAOYSA-N 0 3 195.262 0.990 50 0 ACAAHN CC(C)COC1CNC1 54931676 351576565 /nfs/dbraw/zinc/57/65/65/351576565.db2.gz HSLSAGACOQSNDF-UHFFFAOYSA-N 0 3 129.203 0.631 50 0 in-vitro ACAAHN O[C@]1(C(F)(F)F)CCCNC1 57218886 351577354 /nfs/dbraw/zinc/57/73/54/351577354.db2.gz SCISXSIATSHKKJ-RXMQYKEDSA-N 0 3 169.146 0.663 50 0 ACAAHN O[C@@]1(C(F)(F)F)CCCNC1 57218887 351577510 /nfs/dbraw/zinc/57/75/10/351577510.db2.gz SCISXSIATSHKKJ-YFKPBYRVSA-N 0 3 169.146 0.663 50 0 ACAAHN c1cc(OC2CNC2)ccn1 57218567 351577561 /nfs/dbraw/zinc/57/75/61/351577561.db2.gz RLQYIYTUKIVZKO-UHFFFAOYSA-N 0 3 150.181 0.432 50 0 in-vitro ACAAHN c1csc(OC2CNC2)n1 57218585 351577736 /nfs/dbraw/zinc/57/77/36/351577736.db2.gz YIOXSECGDVLEBV-UHFFFAOYSA-N 0 3 156.210 0.494 50 0 ACAAHN C[C@@H]1OCCNC1(C)C 57935224 351580186 /nfs/dbraw/zinc/58/01/86/351580186.db2.gz OAHWEYXHLNJBRW-LURJTMIESA-N 0 3 129.203 0.773 50 0 ACAAHN C[C@@H]1NCCO[C@@H]1C 57935220 351580133 /nfs/dbraw/zinc/58/01/33/351580133.db2.gz LTJFPCBECZHXNS-NTSWFWBYSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN OCc1ccc2c(c1)CNC2 58235688 351580311 /nfs/dbraw/zinc/58/03/11/351580311.db2.gz RNLBNPQIMFCASQ-UHFFFAOYSA-N 0 3 149.193 0.782 50 0 in-vitro ACAAHN c1ccc(OC2CNC2)nc1 62810099 351589946 /nfs/dbraw/zinc/58/99/46/351589946.db2.gz QQMCPYJKGBZIMO-UHFFFAOYSA-N 0 3 150.181 0.432 50 0 ACAAHN OC[C@H]1NCCc2ccccc21 66354520 351593929 /nfs/dbraw/zinc/59/39/29/351593929.db2.gz BGGIPVPHBWWEJT-SNVBAGLBSA-N 0 3 163.220 0.866 50 0 in-vitro ACAAHN OC[C@@H]1NCCc2ccccc21 66354521 351594166 /nfs/dbraw/zinc/59/41/66/351594166.db2.gz BGGIPVPHBWWEJT-JTQLQIEISA-N 0 3 163.220 0.866 50 0 in-vitro ACAAHN OC1CN(C2CCCC2)C1 67425168 351594328 /nfs/dbraw/zinc/59/43/28/351594328.db2.gz FNAYMOBMZYNSPJ-UHFFFAOYSA-N 0 3 141.214 0.606 50 0 in-vitro ACAAHN CCS(=O)(=O)C[C@@H](C)NC 68590557 351595576 /nfs/dbraw/zinc/59/55/76/351595576.db2.gz ZFMYMLQDWIHUGT-ZCFIWIBFSA-N 0 3 165.258 0.029 50 0 in-vitro ACAAHN CCS(=O)(=O)C[C@H](C)NC 68590559 351595949 /nfs/dbraw/zinc/59/59/49/351595949.db2.gz ZFMYMLQDWIHUGT-LURJTMIESA-N 0 3 165.258 0.029 50 0 in-vitro ACAAHN Cn1cc(C(C)(C)N)nn1 69680051 351598791 /nfs/dbraw/zinc/59/87/91/351598791.db2.gz MZJWDWXEZBZSID-UHFFFAOYSA-N 0 3 140.190 0.009 50 0 ACAAHN O=c1ccnc(C2CC[NH2+]CC2)[n-]1 71024790 351609647 /nfs/dbraw/zinc/60/96/47/351609647.db2.gz MJICLXPMCSTXOS-UHFFFAOYSA-N 0 3 179.223 0.237 50 0 ACAAHN C[C@@](O)(CN)c1ccco1 71372525 351610839 /nfs/dbraw/zinc/61/08/39/351610839.db2.gz HCEFDRFLECEKNL-SSDOTTSWSA-N 0 3 141.170 0.446 50 0 in-vitro ACAAHN N[C@@H](CO)c1ccncc1Cl 74309838 351620935 /nfs/dbraw/zinc/62/09/35/351620935.db2.gz PUAQERXTBTYTIB-ZETCQYMHSA-N 0 3 172.615 0.727 50 0 ACAAHN N[C@H](CO)c1ccncc1Cl 74309835 351621261 /nfs/dbraw/zinc/62/12/61/351621261.db2.gz PUAQERXTBTYTIB-SSDOTTSWSA-N 0 3 172.615 0.727 50 0 ACAAHN C[C@@H]1CCNCCC1=O 76571777 351624955 /nfs/dbraw/zinc/62/49/55/351624955.db2.gz IEUKKRQMRVLHEH-ZCFIWIBFSA-N 0 3 127.187 0.575 50 0 in-vitro ACAAHN C[C@@H]1NCCOC1(C)C 78210684 351625910 /nfs/dbraw/zinc/62/59/10/351625910.db2.gz UOIGEGHPYLYHLR-LURJTMIESA-N 0 3 129.203 0.773 50 0 in-vitro ACAAHN C[C@@H]1CN[C@@H](C(F)(F)F)CN1 77011972 351626461 /nfs/dbraw/zinc/62/64/61/351626461.db2.gz XXGGQLZIMGIVTM-RFZPGFLSSA-N 0 3 168.162 0.499 50 0 in-vitro ACAAHN C[C@@H]1CN[C@H](C(F)(F)F)CN1 77011966 351626534 /nfs/dbraw/zinc/62/65/34/351626534.db2.gz XXGGQLZIMGIVTM-UHNVWZDZSA-N 0 3 168.162 0.499 50 0 in-vitro ACAAHN C[C@@H]1[C@H](N)CN1C(=O)OC(C)(C)C 82392155 351636048 /nfs/dbraw/zinc/63/60/48/351636048.db2.gz KMNTYEYDNBONGP-RNFRBKRXSA-N 0 3 186.255 0.953 50 0 in-vitro ACAAHN C[C@@H]1[C@@H](N)CN1C(=O)OC(C)(C)C 82392157 351636135 /nfs/dbraw/zinc/63/61/35/351636135.db2.gz KMNTYEYDNBONGP-RQJHMYQMSA-N 0 3 186.255 0.953 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@H](C(F)(F)F)N1C 82395417 351636204 /nfs/dbraw/zinc/63/62/04/351636204.db2.gz XEFMLFFPIDIMHK-PHDIDXHHSA-N 0 3 182.189 0.841 50 0 ACAAHN C[C@@H]1CNC[C@@H](C(F)(F)F)N1C 82395419 351636249 /nfs/dbraw/zinc/63/62/49/351636249.db2.gz XEFMLFFPIDIMHK-RITPCOANSA-N 0 3 182.189 0.841 50 0 ACAAHN c1cc2c([nH]1)CCNC2 82411646 351637625 /nfs/dbraw/zinc/63/76/25/351637625.db2.gz YSKQDZSOABYDAG-UHFFFAOYSA-N 0 3 122.171 0.660 50 0 in-vitro ACAAHN CC(C)(N)c1ncc[nH]1 82522252 351639437 /nfs/dbraw/zinc/63/94/37/351639437.db2.gz BDBSRCUXKGLKOH-UHFFFAOYSA-N 0 3 125.175 0.604 50 0 ACAAHN CC(C)(N)c1ccon1 82836025 351642451 /nfs/dbraw/zinc/64/24/51/351642451.db2.gz NKFUPUJREUJDGV-UHFFFAOYSA-N 0 3 126.159 0.868 50 0 ACAAHN N[C@@H](CO)c1ccc(Cl)nc1 83272026 351644346 /nfs/dbraw/zinc/64/43/46/351644346.db2.gz ZZRYQEVGEQGEAS-LURJTMIESA-N 0 3 172.615 0.727 50 0 ACAAHN c1nnc([C@@H]2CCCN2)s1 83268764 351644568 /nfs/dbraw/zinc/64/45/68/351644568.db2.gz VUKRYBZSEXJSLP-YFKPBYRVSA-N 0 3 155.226 0.963 50 0 ACAAHN CC(C)(N)c1nnc2n1CCCC2 83273800 351644384 /nfs/dbraw/zinc/64/43/84/351644384.db2.gz WNUWTZJAGOULPQ-UHFFFAOYSA-N 0 3 180.255 0.808 50 0 in-vitro ACAAHN c1nnc([C@H]2CCCN2)s1 83268765 351644783 /nfs/dbraw/zinc/64/47/83/351644783.db2.gz VUKRYBZSEXJSLP-RXMQYKEDSA-N 0 3 155.226 0.963 50 0 ACAAHN C[C@@H]1CNCC2(CCOCC2)O1 83471563 351645278 /nfs/dbraw/zinc/64/52/78/351645278.db2.gz KFEHLGNNRIJKCV-MRVPVSSYSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@@]2(CCCOC2)O1 83471626 351645345 /nfs/dbraw/zinc/64/53/45/351645345.db2.gz WECVITHMQNGXJT-RKDXNWHRSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@@]2(CCOC2)O1 83471823 351645405 /nfs/dbraw/zinc/64/54/05/351645405.db2.gz PTBMPLQSWYVVMM-HTQZYQBOSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@]2(CCOC2)O1 83471821 351645440 /nfs/dbraw/zinc/64/54/40/351645440.db2.gz PTBMPLQSWYVVMM-SFYZADRCSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN C[C@@H]1CNC[C@]2(CCCOC2)O1 83471623 351645752 /nfs/dbraw/zinc/64/57/52/351645752.db2.gz WECVITHMQNGXJT-BDAKNGLRSA-N 0 3 171.240 0.544 50 0 in-vitro ACAAHN CC(C)COc1c[nH]c(CN)cc1=O 84968991 351651759 /nfs/dbraw/zinc/65/17/59/351651759.db2.gz GMHYKRZUYWXHQX-UHFFFAOYSA-N 0 3 196.250 0.868 50 0 ACAAHN C[C@@H]1CC[S@](=O)CCN1 85318100 351652911 /nfs/dbraw/zinc/65/29/11/351652911.db2.gz QPIBDXWIHXCSIZ-HZGVNTEJSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@@H]1CC[S@@](=O)CCN1 85318098 351653170 /nfs/dbraw/zinc/65/31/70/351653170.db2.gz QPIBDXWIHXCSIZ-MUWHJKNJSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@@H]1CCNCC[S@]1=O 85343996 351653661 /nfs/dbraw/zinc/65/36/61/351653661.db2.gz QANGRKHESHOTPV-MUWHJKNJSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN C[C@@H](OC1CNC1)C(F)(F)F 85422060 351653713 /nfs/dbraw/zinc/65/37/13/351653713.db2.gz SODVEOFMHDTURM-SCSAIBSYSA-N 0 3 169.146 0.926 50 0 in-vitro ACAAHN C[C@@H]1CCNCC[S@@]1=O 85343992 351654089 /nfs/dbraw/zinc/65/40/89/351654089.db2.gz QANGRKHESHOTPV-HZGVNTEJSA-N 0 3 147.243 0.117 50 0 in-vitro ACAAHN c1ccc([C@@H]2CNCCN2)cc1 94986201 351666147 /nfs/dbraw/zinc/66/61/47/351666147.db2.gz RIMRLBGNCLMSNH-JTQLQIEISA-N 0 3 162.236 0.921 50 0 in-vitro ACAAHN OC[C@]1(F)CCCNC1 91692699 351666176 /nfs/dbraw/zinc/66/61/76/351666176.db2.gz GLXPGATYWFFNOK-LURJTMIESA-N 0 3 133.166 0.070 50 0 in-vitro ACAAHN c1ccc([C@H]2CNCCN2)cc1 94986202 351666209 /nfs/dbraw/zinc/66/62/09/351666209.db2.gz RIMRLBGNCLMSNH-SNVBAGLBSA-N 0 3 162.236 0.921 50 0 in-vitro ACAAHN OC[C@@]1(F)CCCNC1 91692698 351666314 /nfs/dbraw/zinc/66/63/14/351666314.db2.gz GLXPGATYWFFNOK-ZCFIWIBFSA-N 0 3 133.166 0.070 50 0 in-vitro ACAAHN C[C@@H]1OCC[C@H]1NCc1ccnn1C 95431679 351670117 /nfs/dbraw/zinc/67/01/17/351670117.db2.gz DCKMTJMDQQJKPF-WCBMZHEXSA-N 0 3 195.266 0.687 50 0 ACAAHN C[C@@H]1OCC[C@@H]1NCc1ccnn1C 95431681 351670158 /nfs/dbraw/zinc/67/01/58/351670158.db2.gz DCKMTJMDQQJKPF-WPRPVWTQSA-N 0 3 195.266 0.687 50 0 ACAAHN C[C@@H]1CCNC[C@H]1F 95218378 351670358 /nfs/dbraw/zinc/67/03/58/351670358.db2.gz AJTJCPRPZUUJPS-PHDIDXHHSA-N 0 3 117.167 0.954 50 0 in-vitro ACAAHN c1cc([C@@H]2CNCCN2)ccn1 95691003 351671689 /nfs/dbraw/zinc/67/16/89/351671689.db2.gz QXMBJNMNHCGVDT-VIFPVBQESA-N 0 3 163.224 0.316 50 0 in-vitro ACAAHN c1cc([C@H]2CNCCN2)ccn1 95691673 351671810 /nfs/dbraw/zinc/67/18/10/351671810.db2.gz QXMBJNMNHCGVDT-SECBINFHSA-N 0 3 163.224 0.316 50 0 in-vitro ACAAHN CCOc1ccc([C@H](N)CO)cn1 95836526 351674934 /nfs/dbraw/zinc/67/49/34/351674934.db2.gz ITEQQVJEKLKGJF-MRVPVSSYSA-N 0 3 182.223 0.472 50 0 ACAAHN CC(C)CS(=O)(=O)C1CNC1 95908680 351675486 /nfs/dbraw/zinc/67/54/86/351675486.db2.gz WMBAMORKIGEUMI-UHFFFAOYSA-N 0 3 177.269 0.029 50 0 ACAAHN C[C@@H]1C[C@@H]1CN(C)CC(=O)N(C)C 97105591 351683967 /nfs/dbraw/zinc/68/39/67/351683967.db2.gz AVIRGOOLHIXTQY-RKDXNWHRSA-N 0 3 184.283 0.662 50 0 ACAAHN C[C@@H]1C[C@H]1CN(C)CC(=O)N(C)C 97105593 351684689 /nfs/dbraw/zinc/68/46/89/351684689.db2.gz AVIRGOOLHIXTQY-BDAKNGLRSA-N 0 3 184.283 0.662 50 0 ACAAHN CCOc1cc(CN)ncn1 98214032 351685217 /nfs/dbraw/zinc/68/52/17/351685217.db2.gz IXWKGCVXPXFBTG-UHFFFAOYSA-N 0 3 153.185 0.334 50 0 ACAAHN CC(C)COc1cc(CN)ncn1 98213989 351685359 /nfs/dbraw/zinc/68/53/59/351685359.db2.gz YVUTZNJAWDAIRF-UHFFFAOYSA-N 0 3 181.239 0.970 50 0 ACAAHN C[C@@H]1CNC[C@@]2(CCO[C@@H]2C)O1 98210042 351685466 /nfs/dbraw/zinc/68/54/66/351685466.db2.gz VQSCMTULQXPQSY-IWSPIJDZSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN C[C@@H]1OCC[C@@]12CNCCO2 98210098 351685591 /nfs/dbraw/zinc/68/55/91/351685591.db2.gz QFQKSHBHJGQPPT-JGVFFNPUSA-N 0 3 157.213 0.154 50 0 in-vitro ACAAHN CCOc1nccc(CN)n1 98214038 351685675 /nfs/dbraw/zinc/68/56/75/351685675.db2.gz MJHQGPSFDVIYLY-UHFFFAOYSA-N 0 3 153.185 0.334 50 0 ACAAHN C[C@@H]1CNC[C@]2(CCO[C@@H]2C)O1 98210040 351685710 /nfs/dbraw/zinc/68/57/10/351685710.db2.gz VQSCMTULQXPQSY-HLTSFMKQSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN O=c1cccc2n1CCN2 100022902 351687090 /nfs/dbraw/zinc/68/70/90/351687090.db2.gz MGUSLUFJIJLMMK-UHFFFAOYSA-N 0 3 136.154 0.274 50 0 in-vitro ACAAHN O=c1cccc2n1CCCN2 100022882 351687129 /nfs/dbraw/zinc/68/71/29/351687129.db2.gz CYRXXOKSUGGUPM-UHFFFAOYSA-N 0 3 150.181 0.664 50 0 in-vitro ACAAHN O[C@H]1CN=C2C=CC=CN2C1 100438837 351696461 /nfs/dbraw/zinc/69/64/61/351696461.db2.gz DPBHGWNPLYZDOZ-ZETCQYMHSA-N 0 3 150.181 0.145 50 0 biogenic,in-vitro ACAAHN O[C@@H]1CN=C2C=CC=CN2C1 100438840 351696441 /nfs/dbraw/zinc/69/64/41/351696441.db2.gz DPBHGWNPLYZDOZ-SSDOTTSWSA-N 0 3 150.181 0.145 50 0 in-vitro ACAAHN CCOc1ccc([C@@H](N)CO)cn1 104670469 351714954 /nfs/dbraw/zinc/71/49/54/351714954.db2.gz ITEQQVJEKLKGJF-QMMMGPOBSA-N 0 3 182.223 0.472 50 0 ACAAHN Oc1ccc2c(c1)OCCNC2 107160563 351717905 /nfs/dbraw/zinc/71/79/05/351717905.db2.gz JILNIAMTKRTMFM-UHFFFAOYSA-N 0 3 165.192 0.874 50 0 in-vitro ACAAHN N[C@@H]1CCCn2nccc21 107323957 351718790 /nfs/dbraw/zinc/71/87/90/351718790.db2.gz ZQPSTCLDNGDTBH-ZCFIWIBFSA-N 0 3 137.186 0.677 50 0 in-vitro ACAAHN N[C@H]1CCCn2nccc21 107323959 351718958 /nfs/dbraw/zinc/71/89/58/351718958.db2.gz ZQPSTCLDNGDTBH-LURJTMIESA-N 0 3 137.186 0.677 50 0 in-vitro ACAAHN CNCc1cccc(=O)[nH]1 107324039 351719120 /nfs/dbraw/zinc/71/91/20/351719120.db2.gz JLBQRCADBDGHON-UHFFFAOYSA-N 0 3 138.170 0.094 50 0 ACAAHN CC(C)C[C@H](N)C(=O)[C@@]1(C)CO1 113080877 351722838 /nfs/dbraw/zinc/72/28/38/351722838.db2.gz ASROSKVBCYFAHU-IONNQARKSA-N 0 3 171.240 0.718 50 0 in-vitro ACAAHN NC(=O)c1cccc2c1CCNC2 125654658 351730798 /nfs/dbraw/zinc/73/07/98/351730798.db2.gz KYHDUNKFNMWCPU-UHFFFAOYSA-N 0 3 176.219 0.431 50 0 ACAAHN FCC[C@H]1CNCCO1 149994278 351749806 /nfs/dbraw/zinc/74/98/06/351749806.db2.gz XXWWYNJFBRSWTJ-LURJTMIESA-N 0 3 133.166 0.334 50 0 ACAAHN FCC[C@@H]1CNCCO1 149994075 351749867 /nfs/dbraw/zinc/74/98/67/351749867.db2.gz XXWWYNJFBRSWTJ-ZCFIWIBFSA-N 0 3 133.166 0.334 50 0 ACAAHN C[C@@H]1OCC[C@]12CNC[C@@H](C)O2 216612037 351788279 /nfs/dbraw/zinc/78/82/79/351788279.db2.gz VQSCMTULQXPQSY-VGMNWLOBSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN C[C@@H]1OCC[C@@]12CNC[C@@H](C)O2 216611988 351788339 /nfs/dbraw/zinc/78/83/39/351788339.db2.gz VQSCMTULQXPQSY-HRDYMLBCSA-N 0 3 171.240 0.542 50 0 in-vitro ACAAHN N[C@@H]1C[C@H]2CCCCN2C1=O 231482120 351812245 /nfs/dbraw/zinc/81/22/45/351812245.db2.gz CTOCEGHPUJTFQT-RNFRBKRXSA-N 0 3 154.213 0.099 50 0 ACAAHN N[C@@H]1C[C@@H]2CCCCN2C1=O 231482094 351812375 /nfs/dbraw/zinc/81/23/75/351812375.db2.gz CTOCEGHPUJTFQT-NKWVEPMBSA-N 0 3 154.213 0.099 50 0 ACAAHN N[C@H]1C[C@H]2CCCCN2C1=O 231482071 351812431 /nfs/dbraw/zinc/81/24/31/351812431.db2.gz CTOCEGHPUJTFQT-RQJHMYQMSA-N 0 3 154.213 0.099 50 0 ACAAHN N[C@H]1C[C@@H]2CCCCN2C1=O 231482049 351812532 /nfs/dbraw/zinc/81/25/32/351812532.db2.gz CTOCEGHPUJTFQT-BQBZGAKWSA-N 0 3 154.213 0.099 50 0 ACAAHN CCOC(=O)[C@H]1CNCCC1(F)F 238265855 351819430 /nfs/dbraw/zinc/81/94/30/351819430.db2.gz RTZFFPLJSYELAC-ZCFIWIBFSA-N 0 3 193.193 0.794 50 0 in-vitro ACAAHN CNC(=O)c1csc2c1CCNC2 238355372 351820851 /nfs/dbraw/zinc/82/08/51/351820851.db2.gz XZIQXIWTPUPKIC-UHFFFAOYSA-N 0 3 196.275 0.753 50 0 ACAAHN O[C@@H]1CCC[C@H]1[C@H]1COCCN1 238855090 351825590 /nfs/dbraw/zinc/82/55/90/351825590.db2.gz QLGHIRUNPFAEHQ-DJLDLDEBSA-N 0 3 171.240 0.136 50 0 in-vitro ACAAHN OCCNCCOc1ccccn1 238851185 351824990 /nfs/dbraw/zinc/82/49/90/351824990.db2.gz FRXQERRYRZDMKL-UHFFFAOYSA-N 0 3 182.223 0.042 50 0 in-vitro ACAAHN O[C@@H]1CCC[C@@H]1[C@H]1COCCN1 238855093 351825604 /nfs/dbraw/zinc/82/56/04/351825604.db2.gz QLGHIRUNPFAEHQ-IWSPIJDZSA-N 0 3 171.240 0.136 50 0 in-vitro ACAAHN C[C@@H]1CN[C@@H]2COCC[C@H]2O1 238854742 351825631 /nfs/dbraw/zinc/82/56/31/351825631.db2.gz PASSMWGQKXTUJS-BWZBUEFSSA-N 0 3 157.213 0.152 50 0 in-vitro ACAAHN O[C@@H]1CCC[C@@H]1[C@@H]1COCCN1 238855092 351825670 /nfs/dbraw/zinc/82/56/70/351825670.db2.gz QLGHIRUNPFAEHQ-HRDYMLBCSA-N 0 3 171.240 0.136 50 0 in-vitro ACAAHN O[C@@H]1CCC[C@H]1[C@@H]1COCCN1 238855094 351825780 /nfs/dbraw/zinc/82/57/80/351825780.db2.gz QLGHIRUNPFAEHQ-XHNCKOQMSA-N 0 3 171.240 0.136 50 0 in-vitro ACAAHN C[C@@H]1CN[C@H]2COCC[C@H]2O1 238854743 351825876 /nfs/dbraw/zinc/82/58/76/351825876.db2.gz PASSMWGQKXTUJS-GJMOJQLCSA-N 0 3 157.213 0.152 50 0 in-vitro ACAAHN C[C@@H]1C[C@@]2(CCO1)CNC[C@@H](C)O2 238860540 351826488 /nfs/dbraw/zinc/82/64/88/351826488.db2.gz ZVKOJCDGGWSBNL-BBBLOLIVSA-N 0 3 185.267 0.932 50 0 in-vitro ACAAHN C[C@@H]1C[C@]2(CCO1)CNC[C@@H](C)O2 238860541 351826498 /nfs/dbraw/zinc/82/64/98/351826498.db2.gz ZVKOJCDGGWSBNL-OPRDCNLKSA-N 0 3 185.267 0.932 50 0 in-vitro ACAAHN O[C@@H]1CCCC[C@H]1[C@@H]1COCCN1 241383422 351827104 /nfs/dbraw/zinc/82/71/04/351827104.db2.gz MVFWFHRBUWLEME-LPEHRKFASA-N 0 3 185.267 0.526 50 0 ACAAHN O[C@@H]1CCCC[C@H]1[C@H]1COCCN1 241383420 351827086 /nfs/dbraw/zinc/82/70/86/351827086.db2.gz MVFWFHRBUWLEME-IVZWLZJFSA-N 0 3 185.267 0.526 50 0 ACAAHN O[C@@H]1CCCC[C@@H]1[C@H]1COCCN1 241383423 351827089 /nfs/dbraw/zinc/82/70/89/351827089.db2.gz MVFWFHRBUWLEME-OPRDCNLKSA-N 0 3 185.267 0.526 50 0 ACAAHN C[C@@H]1CCNC[C@@]1(O)C(F)(F)F 248098583 351830741 /nfs/dbraw/zinc/83/07/41/351830741.db2.gz ZCDBXZLUUZNSIE-RITPCOANSA-N 0 3 183.173 0.909 50 0 ACAAHN C[C@H]1CCCN([C@H](C)C(N)=O)C1 252178547 351837439 /nfs/dbraw/zinc/83/74/39/351837439.db2.gz PNFJLSHWBWNVQQ-JGVFFNPUSA-N 0 3 170.256 0.592 50 0 ACAAHN c1n[nH]cc1-c1nc2c([nH]1)CNCC2 253496045 351845999 /nfs/dbraw/zinc/84/59/99/351845999.db2.gz ZRWQPJSHEMNUCW-UHFFFAOYSA-N 0 3 189.222 0.446 50 0 ACAAHN O[C@@]1(C(F)(F)F)CCNC[C@@H]1F 261507626 351892068 /nfs/dbraw/zinc/89/20/68/351892068.db2.gz KJZOLOJJHHQFKF-WHFBIAKZSA-N 0 3 187.136 0.611 50 0 ACAAHN C[C@H]1C[C@H](N)c2nccn21 299805487 351892699 /nfs/dbraw/zinc/89/26/99/351892699.db2.gz PYXWSCKZGIFTQA-WDSKDSINSA-N 0 3 137.186 0.848 50 0 ACAAHN C[C@@H]1C[C@@H](N)c2nccn21 299805485 351892747 /nfs/dbraw/zinc/89/27/47/351892747.db2.gz PYXWSCKZGIFTQA-PHDIDXHHSA-N 0 3 137.186 0.848 50 0 ACAAHN C[C@@H]1C[C@H](N)c2nccn21 299805486 351892757 /nfs/dbraw/zinc/89/27/57/351892757.db2.gz PYXWSCKZGIFTQA-RITPCOANSA-N 0 3 137.186 0.848 50 0 ACAAHN C[C@H]1C[C@@H](N)c2nccn21 299805484 351892761 /nfs/dbraw/zinc/89/27/61/351892761.db2.gz PYXWSCKZGIFTQA-NTSWFWBYSA-N 0 3 137.186 0.848 50 0 ACAAHN N[C@@H]1COC[C@@H]1OCc1ccccc1 306604895 351949539 /nfs/dbraw/zinc/94/95/39/351949539.db2.gz FLOAQOCISFKVAN-MNOVXSKESA-N 0 3 193.246 0.929 50 0 ACAAHN N[C@H]1COC[C@H]1OCc1ccccc1 306604897 351949742 /nfs/dbraw/zinc/94/97/42/351949742.db2.gz FLOAQOCISFKVAN-WDEREUQCSA-N 0 3 193.246 0.929 50 0 ACAAHN N[C@H]1COC[C@@H]1OCc1ccccc1 306604896 351949895 /nfs/dbraw/zinc/94/98/95/351949895.db2.gz FLOAQOCISFKVAN-QWRGUYRKSA-N 0 3 193.246 0.929 50 0 ACAAHN C[C@@H]1CNC2(CCC2)CO1 390822192 352153674 /nfs/dbraw/zinc/15/36/74/352153674.db2.gz PKOSNXIRJSEGDW-SSDOTTSWSA-N 0 3 141.214 0.917 50 0 ACAAHN Cn1cc(-c2nccnc2CN)cn1 409434330 352161984 /nfs/dbraw/zinc/16/19/84/352161984.db2.gz ZELYCQFTVPJTRH-UHFFFAOYSA-N 0 3 189.222 0.336 50 0 ACAAHN CCC1(CC)CNC(=O)[C@@H]1N 521400885 352163378 /nfs/dbraw/zinc/16/33/78/352163378.db2.gz RPVSEENEBPDEMR-LURJTMIESA-N 0 3 156.229 0.250 50 0 ACAAHN CCC1(CC)CNC(=O)[C@H]1N 521400888 352163427 /nfs/dbraw/zinc/16/34/27/352163427.db2.gz RPVSEENEBPDEMR-ZCFIWIBFSA-N 0 3 156.229 0.250 50 0 ACAAHN C[C@@H]1CNCc2c[nH]nc21 536952178 352190681 /nfs/dbraw/zinc/19/06/81/352190681.db2.gz NPCBJDDNIUMQRJ-RXMQYKEDSA-N 0 3 137.186 0.616 50 0 in-vitro ACAAHN C[C@H]1CNCc2c[nH]nc21 536952197 352190827 /nfs/dbraw/zinc/19/08/27/352190827.db2.gz NPCBJDDNIUMQRJ-YFKPBYRVSA-N 0 3 137.186 0.616 50 0 in-vitro ACAAHN c1nc2c([nH]1)CNCC2 5954995 371620868 /nfs/dbraw/zinc/62/08/68/371620868.db2.gz URMVFILWXLQJIP-UHFFFAOYSA-N 0 3 123.159 0.055 50 0 biogenic,in-vitro ACAAHN CNCC(=O)N(C)Cc1ccccc1 19427859 371626520 /nfs/dbraw/zinc/62/65/20/371626520.db2.gz PZGATTGQXYLTOH-UHFFFAOYSA-N 0 3 192.262 0.864 50 0 ACAAHN CNCC(=O)NCCc1ccccc1 19428653 371627107 /nfs/dbraw/zinc/62/71/07/371627107.db2.gz LOBCMVIKNIPCGD-UHFFFAOYSA-N 0 3 192.262 0.565 50 0 ACAAHN CC[C@@H](C)NC(=O)C(C)(C)N 19672329 371628476 /nfs/dbraw/zinc/62/84/76/371628476.db2.gz OGJMBCDNWHNTDD-ZCFIWIBFSA-N 0 3 158.245 0.638 50 0 ACAAHN CC(C)CCN1C[C@@H](CN)OC1=O 19669023 371628163 /nfs/dbraw/zinc/62/81/63/371628163.db2.gz BFZZNHLHOTYTCT-MRVPVSSYSA-N 0 3 186.255 0.812 50 0 in-vitro ACAAHN CC(C)C(=O)N1CCCNCC1 19679920 371628404 /nfs/dbraw/zinc/62/84/04/371628404.db2.gz ZHQHWBADDPLOQE-UHFFFAOYSA-N 0 3 170.256 0.464 50 0 in-vitro ACAAHN CC(C)(N)C(=O)NC[C@H]1CCCO1 19672353 371628437 /nfs/dbraw/zinc/62/84/37/371628437.db2.gz OCEKQQPTHJYYGJ-SSDOTTSWSA-N 0 3 186.255 0.019 50 0 ACAAHN CC(C)CN1C[C@H](CN)OC1=O 19668853 371628557 /nfs/dbraw/zinc/62/85/57/371628557.db2.gz ZSNRSMGAAAJMNG-ZETCQYMHSA-N 0 3 172.228 0.422 50 0 in-vitro ACAAHN CC[C@@H](C)[C@@H](N)C(=O)N(C)C 19518786 371628587 /nfs/dbraw/zinc/62/85/87/371628587.db2.gz BBURRWZXFUJMSZ-RNFRBKRXSA-N 0 3 158.245 0.448 50 0 ACAAHN C[C@@H]1CCCN(C(=O)C(C)(C)N)C1 19672506 371628987 /nfs/dbraw/zinc/62/89/87/371628987.db2.gz BFDGVIUAGUGXNN-MRVPVSSYSA-N 0 3 184.283 0.982 50 0 ACAAHN CC(C)[C@@H](N)C(=O)N1CCCCC1 19518969 371629058 /nfs/dbraw/zinc/62/90/58/371629058.db2.gz SZPYGVGYDZCXEX-SECBINFHSA-N 0 3 184.283 0.982 50 0 ACAAHN CC(C)CN1C[C@@H](CN)OC1=O 19668852 371629175 /nfs/dbraw/zinc/62/91/75/371629175.db2.gz ZSNRSMGAAAJMNG-SSDOTTSWSA-N 0 3 172.228 0.422 50 0 in-vitro ACAAHN CC(C)(N)C(=O)NCc1ccccn1 19672398 371629208 /nfs/dbraw/zinc/62/92/08/371629208.db2.gz JLEVNSUHOUNYEY-UHFFFAOYSA-N 0 3 193.250 0.435 50 0 ACAAHN CC[C@H](C)[C@@H](N)C(=O)N(C)C 19518787 371629216 /nfs/dbraw/zinc/62/92/16/371629216.db2.gz BBURRWZXFUJMSZ-NKWVEPMBSA-N 0 3 158.245 0.448 50 0 ACAAHN CC(C)CCN1C[C@H](CN)OC1=O 19669025 371629231 /nfs/dbraw/zinc/62/92/31/371629231.db2.gz BFZZNHLHOTYTCT-QMMMGPOBSA-N 0 3 186.255 0.812 50 0 in-vitro ACAAHN CC(C)CNC(=O)C(C)(C)N 19672327 371629265 /nfs/dbraw/zinc/62/92/65/371629265.db2.gz HABIHZOOGFOTNP-UHFFFAOYSA-N 0 3 158.245 0.496 50 0 ACAAHN CC(C)(N)C(=O)NC1CC1 19672321 371629290 /nfs/dbraw/zinc/62/92/90/371629290.db2.gz MOJRWXLHTKPAMM-UHFFFAOYSA-N 0 3 142.202 0.002 50 0 ACAAHN CC[C@@H](C)[C@H](N)C(=O)N(C)C 19518788 371629339 /nfs/dbraw/zinc/62/93/39/371629339.db2.gz BBURRWZXFUJMSZ-RQJHMYQMSA-N 0 3 158.245 0.448 50 0 ACAAHN CC(C)(N)C(=O)N1CCCC1 19672333 371629346 /nfs/dbraw/zinc/62/93/46/371629346.db2.gz XKQJONBYPWBBMO-UHFFFAOYSA-N 0 3 156.229 0.346 50 0 in-vitro ACAAHN c1nc2sc3c(n2n1)CCNC3 19624570 371629359 /nfs/dbraw/zinc/62/93/59/371629359.db2.gz YDUHPSMTUHAWKP-UHFFFAOYSA-N 0 3 180.236 0.437 50 0 ACAAHN CC(C)(N)C(=O)N1CCCCC1 19672337 371629367 /nfs/dbraw/zinc/62/93/67/371629367.db2.gz TWWFTDMAGXBWPA-UHFFFAOYSA-N 0 3 170.256 0.736 50 0 in-vitro ACAAHN C[C@@H]1OCCN[C@@H]1C 32302233 371631920 /nfs/dbraw/zinc/63/19/20/371631920.db2.gz LTJFPCBECZHXNS-RITPCOANSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN C[C@@H]1NCCO[C@H]1C 32302232 371631930 /nfs/dbraw/zinc/63/19/30/371631930.db2.gz LTJFPCBECZHXNS-WDSKDSINSA-N 0 3 115.176 0.383 50 0 in-vitro ACAAHN c1nc2c(s1)CNCC2 36140939 371632821 /nfs/dbraw/zinc/63/28/21/371632821.db2.gz QSLDIPUHQBHQGY-UHFFFAOYSA-N 0 3 140.211 0.789 50 0 in-vitro ACAAHN CCOc1ccnc(CN)c1 51523765 371635543 /nfs/dbraw/zinc/63/55/43/371635543.db2.gz MPZHJNYBFICGNF-UHFFFAOYSA-N 0 3 152.197 0.939 50 0 ACAAHN CCOc1cccc(CN)n1 51523762 371635928 /nfs/dbraw/zinc/63/59/28/371635928.db2.gz AJTLJJIEMQBEQX-UHFFFAOYSA-N 0 3 152.197 0.939 50 0 ACAAHN OCCCN1CCCOCC1 59950950 371640150 /nfs/dbraw/zinc/64/01/50/371640150.db2.gz JEZVOSAHGZYHNO-UHFFFAOYSA-N 0 3 159.229 0.091 50 0 ACAAHN OCc1cccc2c1CNC2 91351906 371655595 /nfs/dbraw/zinc/65/55/95/371655595.db2.gz CMBJRRZLAYYBOP-UHFFFAOYSA-N 0 3 149.193 0.782 50 0 ACAAHN C[C@]1(F)CNCCOC1 211675978 371708204 /nfs/dbraw/zinc/70/82/04/371708204.db2.gz OLRSBCAZNRXORK-LURJTMIESA-N 0 3 133.166 0.334 50 0 in-vitro ACAAHN OC[C@@H]1CCN1C1CC1 211644715 371707966 /nfs/dbraw/zinc/70/79/66/371707966.db2.gz QTSFLPHSPKNEFI-ZETCQYMHSA-N 0 3 127.187 0.215 50 0 ACAAHN C[C@@]1(F)CNCCOC1 211676057 371708154 /nfs/dbraw/zinc/70/81/54/371708154.db2.gz OLRSBCAZNRXORK-ZCFIWIBFSA-N 0 3 133.166 0.334 50 0 in-vitro ACAAHN OC[C@H]1CCN1C1CC1 211644647 371708390 /nfs/dbraw/zinc/70/83/90/371708390.db2.gz QTSFLPHSPKNEFI-SSDOTTSWSA-N 0 3 127.187 0.215 50 0 ACAAHN C[C@H](N)C(=O)NCCC(F)=C(F)F 238470675 371729148 /nfs/dbraw/zinc/72/91/48/371729148.db2.gz QPDKGXSGVIIPIE-BYPYZUCNSA-N 0 3 196.172 0.918 50 0 ACAAHN O[C@]1(CF)CCNC[C@@H]1F 261507187 371741416 /nfs/dbraw/zinc/74/14/16/371741416.db2.gz GIRUODYPRXWZCI-WDSKDSINSA-N 0 3 151.156 0.018 50 0 ACAAHN Cc1noc(-c2cc[nH]c(=NN)c2)n1 70451554 375333135 /nfs/dbraw/zinc/33/31/35/375333135.db2.gz QQKSDEKEXVLYKT-UHFFFAOYSA-N 0 3 191.194 0.726 50 0 ACAAHN Cc1noc(-c2ccnc(NN)c2)n1 70451554 375333131 /nfs/dbraw/zinc/33/31/31/375333131.db2.gz QQKSDEKEXVLYKT-UHFFFAOYSA-N 0 3 191.194 0.726 50 0 ACAAHN Cc1noc(-c2ccc[nH]c2=NN)n1 70451568 375333252 /nfs/dbraw/zinc/33/32/52/375333252.db2.gz LJCJRZBOZVWTBJ-UHFFFAOYSA-N 0 3 191.194 0.726 50 0 ACAAHN Cn1cncc1CNC1CC1 82393773 375359138 /nfs/dbraw/zinc/35/91/38/375359138.db2.gz WUVGIYMNOOSWPH-UHFFFAOYSA-N 0 3 151.213 0.672 50 0 ACAAHN CC(C)NCc1cncn1C 82393830 375359171 /nfs/dbraw/zinc/35/91/71/375359171.db2.gz TWUJALPVPMABIA-UHFFFAOYSA-N 0 3 153.229 0.918 50 0 ACAAHN NC(=O)[C@@H]1CNCc2ccccc21 83643632 375378152 /nfs/dbraw/zinc/37/81/52/375378152.db2.gz CMVGQEYEMIILTQ-SECBINFHSA-N 0 3 176.219 0.359 50 0 ACAAHN NC(=O)[C@H]1CNCc2ccccc21 83643631 375379024 /nfs/dbraw/zinc/37/90/24/375379024.db2.gz CMVGQEYEMIILTQ-VIFPVBQESA-N 0 3 176.219 0.359 50 0 ACAAHN CC(C)(N)C(=O)Nc1ccc(F)cn1 83853163 375385162 /nfs/dbraw/zinc/38/51/62/375385162.db2.gz UJJGCBQXVIKSIP-UHFFFAOYSA-N 0 3 197.213 0.897 50 0 ACAAHN Cn1ncc(C(F)(F)F)c1CN 238544894 375429586 /nfs/dbraw/zinc/42/95/86/375429586.db2.gz SGCJTGWPNRLDKA-UHFFFAOYSA-N 0 3 179.145 0.898 50 0 ACAAHN c1c[nH]c(C23CC(CN2)C3)n1 521398758 375538806 /nfs/dbraw/zinc/53/88/06/375538806.db2.gz FNBDVFPVBSAAGM-UHFFFAOYSA-N 0 3 149.197 0.618 50 0 ACAAHN C[C@@]1(C(F)F)CNCCO1 521399191 375538921 /nfs/dbraw/zinc/53/89/21/375538921.db2.gz NTHFBJKSRHIHEB-LURJTMIESA-N 0 3 151.156 0.630 50 0 in-vitro ACAAHN C[C@]1(C(F)F)CNCCO1 521399192 375539205 /nfs/dbraw/zinc/53/92/05/375539205.db2.gz NTHFBJKSRHIHEB-ZCFIWIBFSA-N 0 3 151.156 0.630 50 0 in-vitro ACAAHN CN(C)C[C@@H]1COC2(CCCC2)CN1 521399310 375540121 /nfs/dbraw/zinc/54/01/21/375540121.db2.gz DJIONMZLWQOICG-SNVBAGLBSA-N 0 3 198.310 0.849 50 0 ACAAHN CN(C)C[C@H]1COC2(CCCC2)CN1 521399309 375540188 /nfs/dbraw/zinc/54/01/88/375540188.db2.gz DJIONMZLWQOICG-JTQLQIEISA-N 0 3 198.310 0.849 50 0 ACAAHN CCCNC(=O)[C@@H](N)CC 36870995 409318656 /nfs/dbraw/zinc/31/86/56/409318656.db2.gz WKTDYVDQRCXODR-LURJTMIESA-N 0 3 144.218 0.250 50 0 ACAAHN CNCC(=O)NCC1CCCC1 37258768 409324263 /nfs/dbraw/zinc/32/42/63/409324263.db2.gz XDQQBASBJKUSIQ-UHFFFAOYSA-N 0 3 170.256 0.512 50 0 ACAAHN CCCN(CC(=O)NC)CC1CC1 48374204 409369490 /nfs/dbraw/zinc/36/94/90/409369490.db2.gz VYJQNETYDHYMGS-UHFFFAOYSA-N 0 3 184.283 0.854 50 0 ACAAHN CC(C)CCN(CC(N)=O)C1CC1 48366644 409369993 /nfs/dbraw/zinc/36/99/93/409369993.db2.gz FBPSIHYJEPSCNC-UHFFFAOYSA-N 0 3 184.283 0.982 50 0 ACAAHN OC[C@@H]1NCCOc2ccccc21 218775455 409513648 /nfs/dbraw/zinc/51/36/48/409513648.db2.gz VGSOENFWBJFWGI-VIFPVBQESA-N 0 3 179.219 0.702 50 0 ACAAHN OC[C@H]1NCCOc2ccccc21 218775522 409513676 /nfs/dbraw/zinc/51/36/76/409513676.db2.gz VGSOENFWBJFWGI-SECBINFHSA-N 0 3 179.219 0.702 50 0 ACAAHN OC[C@H]1NCCC[C@H]1C(F)(F)F 261506870 409529008 /nfs/dbraw/zinc/52/90/08/409529008.db2.gz BUZAVNCLKBQJAT-PHDIDXHHSA-N 0 3 183.173 0.909 50 0 ACAAHN CN1CCC[C@H]1CNCc1ccon1 386477530 409937862 /nfs/dbraw/zinc/93/78/62/409937862.db2.gz VWKICHXCABLMGC-JTQLQIEISA-N 0 3 195.266 0.858 50 0 ACAAHN CN1CCC[C@@H]1CNCc1ccon1 386477533 409938312 /nfs/dbraw/zinc/93/83/12/409938312.db2.gz VWKICHXCABLMGC-SNVBAGLBSA-N 0 3 195.266 0.858 50 0 ACAAHN N=C(N)Nc1ncc(N)s1 514250991 410047428 /nfs/dbraw/zinc/04/74/28/410047428.db2.gz BLJMSZBPWCDYGZ-UHFFFAOYSA-N 0 3 157.202 0.031 50 0 ACAAHN Nc1nccn1C(F)F 575463330 410058298 /nfs/dbraw/zinc/05/82/98/410058298.db2.gz HOEZIRJOKLRUDC-UHFFFAOYSA-N 0 3 133.101 0.860 50 0 ACAAHN C[C@@H]1C[C@H](N)C[N@H+](CCC(=O)[O-])C1 87042208 573751177 /nfs/dbraw/zinc/75/11/77/573751177.db2.gz BYPGWQVEPDPQQG-SFYZADRCSA-N 0 3 186.255 0.130 50 0 ACAAHN C[C@@H]1C[C@H](N)C[N@@H+](CCC(=O)[O-])C1 87042208 573751179 /nfs/dbraw/zinc/75/11/79/573751179.db2.gz BYPGWQVEPDPQQG-SFYZADRCSA-N 0 3 186.255 0.130 50 0 ACAAHN OC1(c2cccc(F)c2)CNC1 84331117 573835872 /nfs/dbraw/zinc/83/58/72/573835872.db2.gz NNLFGEFRSDUQQY-UHFFFAOYSA-N 0 3 167.183 0.617 50 0 ACAAHN CCCS(=O)(=O)[C@@H]1CCC[C@@H]1N 81941491 573976545 /nfs/dbraw/zinc/97/65/45/573976545.db2.gz OTIQPHYIQNRPQC-JGVFFNPUSA-N 0 3 191.296 0.691 50 0 ACAAHN F[C@@H]1CNC[C@@H]2C[C@H]12 110915721 573984092 /nfs/dbraw/zinc/98/40/92/573984092.db2.gz MDUJFLHUXRIJHZ-HCWXCVPCSA-N 0 3 115.151 0.564 50 0 ACAAHN F[C@H]1CNC[C@@H]2C[C@H]12 110915717 573985479 /nfs/dbraw/zinc/98/54/79/573985479.db2.gz MDUJFLHUXRIJHZ-ZLUOBGJFSA-N 0 3 115.151 0.564 50 0 ACAAHN O[C@H]1CNCc2ccccc21 20971903 518203539 /nfs/dbraw/zinc/20/35/39/518203539.db2.gz HTHIHJJKFYXSOQ-VIFPVBQESA-N 0 3 149.193 0.823 50 0 in-vitro ACAAHN C(OC1CNC1)c1nc(C2CC2)no1 62809967 518401092 /nfs/dbraw/zinc/40/10/92/518401092.db2.gz VCTFFMGTXMGICB-UHFFFAOYSA-N 0 3 195.222 0.435 50 0 ACAAHN CC(=O)CNC(C)(C)C 4344156 519422696 /nfs/dbraw/zinc/42/26/96/519422696.db2.gz UWIRAFQKSOKJOI-UHFFFAOYSA-N 0 3 129.203 0.964 50 0 ACAAHN CC(=O)O[C@@H]1CNCCC1(F)F 306934303 519757438 /nfs/dbraw/zinc/75/74/38/519757438.db2.gz DEAOPKWCHWKBQY-ZCFIWIBFSA-N 0 3 179.166 0.547 50 0 ACAAHN CC(=O)O[C@H]1CNCCC1(F)F 306934300 519758117 /nfs/dbraw/zinc/75/81/17/519758117.db2.gz DEAOPKWCHWKBQY-LURJTMIESA-N 0 3 179.166 0.547 50 0 ACAAHN CCOC(=O)C1(C2(O)CNC2)CCC1 757176007 629725420 /nfs/dbraw/zinc/72/54/20/629725420.db2.gz UXVSTJAYVFWPPE-UHFFFAOYSA-N 0 3 199.250 0.054 50 0 ACAAHN CCN1CCN(N=O)CC1 39246076 629770892 /nfs/dbraw/zinc/77/08/92/629770892.db2.gz CWZUYOLYTOIBRY-UHFFFAOYSA-N 0 3 143.190 0.305 50 0 ACAAHN C[C@@H](O)CC(C)(C)N1CCOCC1 22341208 629824633 /nfs/dbraw/zinc/82/46/33/629824633.db2.gz BRJISXXVNNQXOF-SECBINFHSA-N 0 3 187.283 0.868 50 0 ACAAHN C[C@H](O)CC(C)(C)N1CCOCC1 22341214 629826060 /nfs/dbraw/zinc/82/60/60/629826060.db2.gz BRJISXXVNNQXOF-VIFPVBQESA-N 0 3 187.283 0.868 50 0 ACAAHN CNCCF 82703731 522003329 /nfs/dbraw/zinc/00/33/29/522003329.db2.gz PDSWHCYJSJFEKD-UHFFFAOYSA-N 0 3 77.102 0.175 50 0 in-vitro ACAAHN COC[C@@]1(C)CNCCO1 83471345 522537122 /nfs/dbraw/zinc/53/71/22/522537122.db2.gz FSALVRVLCSTUBB-SSDOTTSWSA-N 0 3 145.202 0.011 50 0 ACAAHN COc1cc(N2CCNCC2)ccn1 95761438 522635053 /nfs/dbraw/zinc/63/50/53/522635053.db2.gz HHRXXQJHVVVCMB-UHFFFAOYSA-N 0 3 193.250 0.500 50 0 ACAAHN COC[C@]1(C)CNCCO1 83471347 522894556 /nfs/dbraw/zinc/89/45/56/522894556.db2.gz FSALVRVLCSTUBB-ZETCQYMHSA-N 0 3 145.202 0.011 50 0 ACAAHN Cn1cncc1[C@H](N)C(C)(C)O 958528712 630064588 /nfs/dbraw/zinc/06/45/88/630064588.db2.gz SGCRXXAGTRIZTO-ZETCQYMHSA-N 0 3 169.228 0.191 50 0 ACAAHN Cn1cncc1[C@@H](N)C(C)(C)O 958528711 630065254 /nfs/dbraw/zinc/06/52/54/630065254.db2.gz SGCRXXAGTRIZTO-SSDOTTSWSA-N 0 3 169.228 0.191 50 0 ACAAHN COCCNCCF 82703727 523937624 /nfs/dbraw/zinc/93/76/24/523937624.db2.gz JRJPJJZUKRMGSD-UHFFFAOYSA-N 0 3 121.155 0.192 50 0 ACAAHN COCCNC[C@@H](O)C(F)(F)F 82680483 523940020 /nfs/dbraw/zinc/94/00/20/523940020.db2.gz BPASRQJWDXWGQG-RXMQYKEDSA-N 0 3 187.161 0.146 50 0 ACAAHN COCCNC[C@H](O)C(F)(F)F 82680482 523943634 /nfs/dbraw/zinc/94/36/34/523943634.db2.gz BPASRQJWDXWGQG-YFKPBYRVSA-N 0 3 187.161 0.146 50 0 ACAAHN CN(C)c1nccc2c1CNCC2 950757423 630211268 /nfs/dbraw/zinc/21/12/68/630211268.db2.gz BHUBBKDDKYHJIB-UHFFFAOYSA-N 0 3 177.251 0.793 50 0 ACAAHN COc1ccc(N2CCNCC2)nc1 98213730 524440136 /nfs/dbraw/zinc/44/01/36/524440136.db2.gz PXLUQPNNBGBDGO-UHFFFAOYSA-N 0 3 193.250 0.500 50 0 in-vitro ACAAHN CC(=O)[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C 16034520 630904284 /nfs/dbraw/zinc/90/42/84/630904284.db2.gz VARYFHQLQGDWFX-XKSSXDPKSA-N 0 3 185.267 0.667 50 0 ACAAHN C[C@H]1CNCC2(CCC2)O1 83471683 524691931 /nfs/dbraw/zinc/69/19/31/524691931.db2.gz GVFWFJBFIIIDFW-ZETCQYMHSA-N 0 3 141.214 0.917 50 0 ACAAHN C[C@H]1COC2(CCC2)CN1 108281174 524703877 /nfs/dbraw/zinc/70/38/77/524703877.db2.gz VCJVTYOVJIOUIP-ZETCQYMHSA-N 0 3 141.214 0.917 50 0 ACAAHN Cn1nccc1[C@@H](N)C1(O)CCC1 958527832 631162480 /nfs/dbraw/zinc/16/24/80/631162480.db2.gz FZWVWOJJJXMGOZ-MRVPVSSYSA-N 0 3 181.239 0.335 50 0 ACAAHN Cn1nccc1[C@H](N)C1(O)CCC1 958527834 631162839 /nfs/dbraw/zinc/16/28/39/631162839.db2.gz FZWVWOJJJXMGOZ-QMMMGPOBSA-N 0 3 181.239 0.335 50 0 ACAAHN CCn1cnc([C@@H](N)C(C)(C)O)c1 958527631 631163309 /nfs/dbraw/zinc/16/33/09/631163309.db2.gz BZAURLMDEHMBQN-MRVPVSSYSA-N 0 3 183.255 0.674 50 0 ACAAHN CCn1cnc([C@H](N)C(C)(C)O)c1 958527632 631163540 /nfs/dbraw/zinc/16/35/40/631163540.db2.gz BZAURLMDEHMBQN-QMMMGPOBSA-N 0 3 183.255 0.674 50 0 ACAAHN CC(C)(O)[C@@H](N)c1cncnc1 958528504 631164000 /nfs/dbraw/zinc/16/40/00/631164000.db2.gz PEZNHACEIGJIPA-ZETCQYMHSA-N 0 3 167.212 0.247 50 0 ACAAHN CC(C)(O)[C@H](N)c1cncnc1 958528503 631164154 /nfs/dbraw/zinc/16/41/54/631164154.db2.gz PEZNHACEIGJIPA-SSDOTTSWSA-N 0 3 167.212 0.247 50 0 ACAAHN Cn1cncc1[C@@H](N)C1(O)CCC1 958528956 631164596 /nfs/dbraw/zinc/16/45/96/631164596.db2.gz ZUYHDJCWIGOSCW-MRVPVSSYSA-N 0 3 181.239 0.335 50 0 ACAAHN Cn1cncc1[C@H](N)C1(O)CCC1 958528957 631164934 /nfs/dbraw/zinc/16/49/34/631164934.db2.gz ZUYHDJCWIGOSCW-QMMMGPOBSA-N 0 3 181.239 0.335 50 0 ACAAHN Cc1cc(N)c(N(C)C)nn1 306588931 525033179 /nfs/dbraw/zinc/03/31/79/525033179.db2.gz WFWPTIHJTVIRCZ-UHFFFAOYSA-N 0 3 152.201 0.433 50 0 ACAAHN C[C@@H]1CNCC2(CCC2)O1 83471682 525089192 /nfs/dbraw/zinc/08/91/92/525089192.db2.gz GVFWFJBFIIIDFW-SSDOTTSWSA-N 0 3 141.214 0.917 50 0 ACAAHN C[C@@H]1COC2(CCC2)CN1 108281172 525107153 /nfs/dbraw/zinc/10/71/53/525107153.db2.gz VCJVTYOVJIOUIP-SSDOTTSWSA-N 0 3 141.214 0.917 50 0 ACAAHN CC(=O)[C@]1(O)C[C@H](C)N(C)C[C@@H]1C 5730027 1224162425 /nfs/dbraw/zinc/16/24/25/1224162425.db2.gz VARYFHQLQGDWFX-NRPADANISA-N 0 3 185.267 0.667 50 0 ACAAHN Cc1ccncc1N1CCNCC1 70958763 525755230 /nfs/dbraw/zinc/75/52/30/525755230.db2.gz GNJZNWFUFRHAGT-UHFFFAOYSA-N 0 3 177.251 0.800 50 0 in-vitro ACAAHN Cc1cncnc1N1CCNCC1 82870590 526246663 /nfs/dbraw/zinc/24/66/63/526246663.db2.gz HICWIEVXMXJRSE-UHFFFAOYSA-N 0 3 178.239 0.195 50 0 ACAAHN Fc1cc(N2CCNCC2)ncn1 150105801 526308301 /nfs/dbraw/zinc/30/83/01/526308301.db2.gz AMQMADYAZWHYHA-UHFFFAOYSA-N 0 3 182.202 0.025 50 0 ACAAHN Fc1cc(N2CCNCC2)ccn1 162651023 526309072 /nfs/dbraw/zinc/30/90/72/526309072.db2.gz NASFFLBQJKRCOL-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 in-vitro ACAAHN Fc1ccc(N2CCNCC2)cn1 96314439 526352129 /nfs/dbraw/zinc/35/21/29/526352129.db2.gz QIYKCTPMBPDDIK-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 ACAAHN Fc1cnccc1N1CCNCC1 98213787 526425461 /nfs/dbraw/zinc/42/54/61/526425461.db2.gz YAWWQENHZUQQJG-UHFFFAOYSA-N 0 3 181.214 0.630 50 0 ACAAHN c1nc2c([nH]1)C1(CCOCC1)NCC2 84307681 526605774 /nfs/dbraw/zinc/60/57/74/526605774.db2.gz PRJZVZLVBPVLPE-UHFFFAOYSA-N 0 3 193.250 0.561 50 0 ACAAHN N=C(N)Nc1nc2ccccc2n1N 407947215 526818378 /nfs/dbraw/zinc/81/83/78/526818378.db2.gz AUDQSUVRJCRGMA-UHFFFAOYSA-N 0 3 190.210 0.055 50 0 ACAAHN NC1CN(CC(F)(F)F)C1 82595770 527145690 /nfs/dbraw/zinc/14/56/90/527145690.db2.gz DXFBEMCYEOAHEK-UHFFFAOYSA-N 0 3 154.135 0.192 50 0 in-vitro ACAAHN NCC[S@@](=O)CC(F)(F)F 88062850 527195386 /nfs/dbraw/zinc/19/53/86/527195386.db2.gz DTVVONWNPPOAMF-JTQLQIEISA-N 0 3 175.175 0.256 50 0 ACAAHN NCC[S@](=O)CC(F)(F)F 88062851 527195483 /nfs/dbraw/zinc/19/54/83/527195483.db2.gz DTVVONWNPPOAMF-SNVBAGLBSA-N 0 3 175.175 0.256 50 0 ACAAHN N[C@@H]1CCCN(c2cccnc2)C1=O 70061967 527348988 /nfs/dbraw/zinc/34/89/88/527348988.db2.gz CAAGMHVNSPQROG-SECBINFHSA-N 0 3 191.234 0.536 50 0 in-vitro ACAAHN N[C@H]1CCCN(c2cccnc2)C1=O 70061966 527402242 /nfs/dbraw/zinc/40/22/42/527402242.db2.gz CAAGMHVNSPQROG-VIFPVBQESA-N 0 3 191.234 0.536 50 0 in-vitro ACAAHN Nc1cccc(N2CCOCC2)n1 72192460 527518017 /nfs/dbraw/zinc/51/80/17/527518017.db2.gz LEZFYYWHNXICNC-UHFFFAOYSA-N 0 3 179.223 0.500 50 0 ACAAHN OCc1cccc(N2CCNCC2)c1 83341805 527636788 /nfs/dbraw/zinc/63/67/88/527636788.db2.gz QGADJOGOJXPTOT-UHFFFAOYSA-N 0 3 192.262 0.589 50 0 ACAAHN