smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCc1cnn(C(F)(F)F)c1 217571502 534972942 /nfs/dbraw/zinc/97/29/42/534972942.db2.gz ISWSQSVEDDSCDE-UHFFFAOYSA-N 0 3 165.118 0.818 40 0 ACABHN COC(=O)c1nn2c(c1O)OCCC2 685937058 537814163 /nfs/dbraw/zinc/81/41/63/537814163.db2.gz ACJOIZKASIUHQC-UHFFFAOYSA-N 0 3 198.178 0.158 40 0 ACABHN CCc1nnc([C@H](N)CC)[nH]1 48630810 537856306 /nfs/dbraw/zinc/85/63/06/537856306.db2.gz JEEGDTHCMXWLRV-RXMQYKEDSA-N 0 3 154.217 0.777 40 0 ACABHN CCc1nnc([C@H]([NH3+])CC)[n-]1 48630810 537856315 /nfs/dbraw/zinc/85/63/15/537856315.db2.gz JEEGDTHCMXWLRV-RXMQYKEDSA-N 0 3 154.217 0.777 40 0 ACABHN CCc1nnc([C@@H](N)CC)[nH]1 48630811 537858027 /nfs/dbraw/zinc/85/80/27/537858027.db2.gz JEEGDTHCMXWLRV-YFKPBYRVSA-N 0 3 154.217 0.777 40 0 ACABHN CCc1nnc([C@@H]([NH3+])CC)[n-]1 48630811 537858035 /nfs/dbraw/zinc/85/80/35/537858035.db2.gz JEEGDTHCMXWLRV-YFKPBYRVSA-N 0 3 154.217 0.777 40 0 ACABHN CCc1nnc(C(C)(C)N)[nH]1 48630867 537860098 /nfs/dbraw/zinc/86/00/98/537860098.db2.gz XSTPRXPIRMMHEX-UHFFFAOYSA-N 0 3 154.217 0.561 40 0 ACABHN CO[C@H]1CCNC[C@@H]1F 107272508 537957388 /nfs/dbraw/zinc/95/73/88/537957388.db2.gz NKLOYRQCMQNZOI-WDSKDSINSA-N 0 3 133.166 0.333 40 0 ACABHN CO[C@@H]1CCNC[C@H]1F 107272512 537957832 /nfs/dbraw/zinc/95/78/32/537957832.db2.gz NKLOYRQCMQNZOI-PHDIDXHHSA-N 0 3 133.166 0.333 40 0 ACABHN CN(C)[C@@H]1CCNC[C@H]1F 107272499 537959005 /nfs/dbraw/zinc/95/90/05/537959005.db2.gz ZEHOSWZYOYLIAL-RNFRBKRXSA-N 0 3 146.209 0.248 40 0 ACABHN CO[C@H]1CCNC[C@H]1F 107272515 537959550 /nfs/dbraw/zinc/95/95/50/537959550.db2.gz NKLOYRQCMQNZOI-RITPCOANSA-N 0 3 133.166 0.333 40 0 ACABHN CN(C)[C@H]1CCNC[C@H]1F 107272502 537959588 /nfs/dbraw/zinc/95/95/88/537959588.db2.gz ZEHOSWZYOYLIAL-RQJHMYQMSA-N 0 3 146.209 0.248 40 0 ACABHN CC(C)N1CC[C@@H](N)[C@H](F)C1 200321322 538183229 /nfs/dbraw/zinc/18/32/29/538183229.db2.gz WHUGASPCEPXQQM-HTQZYQBOSA-N 0 3 160.236 0.766 40 0 ACABHN CC(C)N1CC[C@H](N)[C@H](F)C1 200321286 538183699 /nfs/dbraw/zinc/18/36/99/538183699.db2.gz WHUGASPCEPXQQM-SFYZADRCSA-N 0 3 160.236 0.766 40 0 ACABHN CCOc1cc(CN)nn1C 211498243 538187491 /nfs/dbraw/zinc/18/74/91/538187491.db2.gz IETCPCYBMZSYGP-UHFFFAOYSA-N 0 3 155.201 0.278 40 0 ACABHN CNC[C@@H](C)F 211586347 538187988 /nfs/dbraw/zinc/18/79/88/538187988.db2.gz DQDVZNUXKBPVFN-SCSAIBSYSA-N 0 3 91.129 0.564 40 0 ACABHN CNC[C@H](C)F 211586267 538188578 /nfs/dbraw/zinc/18/85/78/538188578.db2.gz DQDVZNUXKBPVFN-BYPYZUCNSA-N 0 3 91.129 0.564 40 0 ACABHN CC(C)COc1cc(CN)nn1C 211502225 538188850 /nfs/dbraw/zinc/18/88/50/538188850.db2.gz RRMQZYFTMQDCDF-UHFFFAOYSA-N 0 3 183.255 0.914 40 0 ACABHN COCCOCCNC1CSC1 388517293 538433282 /nfs/dbraw/zinc/43/32/82/538433282.db2.gz VANZCOPRKWJHAG-UHFFFAOYSA-N 0 3 191.296 0.354 40 0 ACABHN C1CCN(C[C@@H]2COCCN2)CC1 83137863 573423197 /nfs/dbraw/zinc/42/31/97/573423197.db2.gz JHVLTSYHKSXYAL-SNVBAGLBSA-N 0 3 184.283 0.461 40 0 ACABHN CN(C)Cc1cnc[nH]1 104693010 573195933 /nfs/dbraw/zinc/19/59/33/573195933.db2.gz HPBONENNTKTILZ-UHFFFAOYSA-N 0 3 125.175 0.471 40 0 ACABHN C[C@H]1CNC[C@H](F)C1 107259337 573453663 /nfs/dbraw/zinc/45/36/63/573453663.db2.gz VMUOKGGRSYSNOW-PHDIDXHHSA-N 0 3 117.167 0.954 40 0 ACABHN C[C@H]1CNC[C@@H](F)C1 107259331 573453762 /nfs/dbraw/zinc/45/37/62/573453762.db2.gz VMUOKGGRSYSNOW-RITPCOANSA-N 0 3 117.167 0.954 40 0 ACABHN COC(=O)C[C@H]1CN2CCC1CC2 107977688 573678944 /nfs/dbraw/zinc/67/89/44/573678944.db2.gz BKODRUGPWSHWSW-VIFPVBQESA-N 0 3 183.251 0.891 40 0 ACABHN CC(C)COC(=O)C1CNC1 84407453 573872804 /nfs/dbraw/zinc/87/28/04/573872804.db2.gz QIVJTLWAIQEEFL-UHFFFAOYSA-N 0 3 157.213 0.405 40 0 ACABHN CC[C@@H](N)c1c[nH]cn1 104401656 573977845 /nfs/dbraw/zinc/97/78/45/573977845.db2.gz OEPOFONZJQGAQF-RXMQYKEDSA-N 0 3 125.175 0.820 40 0 ACABHN Cc1cc([C@H](C)N)ncn1 82410772 1169108775 /nfs/dbraw/zinc/10/87/75/1169108775.db2.gz JGCPUWGWTIOKGM-LURJTMIESA-N 0 3 137.186 0.805 40 0 ACABHN Cc1cc([C@@H](C)N)ncn1 82410771 1169110216 /nfs/dbraw/zinc/11/02/16/1169110216.db2.gz JGCPUWGWTIOKGM-ZCFIWIBFSA-N 0 3 137.186 0.805 40 0 ACABHN C[C@H](N)c1ncccc1N 104668441 1169139789 /nfs/dbraw/zinc/13/97/89/1169139789.db2.gz JRBZAPCQLIYXQP-YFKPBYRVSA-N 0 3 137.186 0.684 40 0 in-vitro ACABHN C[C@@H](N)c1ncccc1N 104668444 1169139834 /nfs/dbraw/zinc/13/98/34/1169139834.db2.gz JRBZAPCQLIYXQP-RXMQYKEDSA-N 0 3 137.186 0.684 40 0 in-vitro ACABHN C=C[C@@H]1COC(C)(C)N1 144167359 1169218116 /nfs/dbraw/zinc/21/81/16/1169218116.db2.gz QSZLXMIXBDOUGF-ZCFIWIBFSA-N 0 3 127.187 0.897 40 0 ACABHN CN1CCC[C@@H]1COc1ncccn1 210782973 1169324425 /nfs/dbraw/zinc/32/44/25/1169324425.db2.gz SDJJZYWBIJGJHA-SECBINFHSA-N 0 3 193.250 0.950 40 0 ACABHN COC(=O)[C@H]1C[Si](C)(C)CN1 217669032 1169338593 /nfs/dbraw/zinc/33/85/93/1169338593.db2.gz FAFJMQACUKUSRM-ZCFIWIBFSA-N 0 3 173.288 0.379 40 0 ACABHN NCc1ncnc2cnccc12 238613096 566283711 /nfs/dbraw/zinc/28/37/11/566283711.db2.gz YXZHFMBTHDYWOB-UHFFFAOYSA-N 0 3 160.180 0.484 40 0 ACABHN CCC[C@H](N)C(O)C(=O)NC1CC1 1560410054 1170663145 /nfs/dbraw/zinc/66/31/45/1170663145.db2.gz ZBPQEKDPMITFPV-ZETCQYMHSA-N 0 3 185.247 0.297 40 0 ACABHN CN1CCC=C(CO)C1 1664559 571780682 /nfs/dbraw/zinc/78/06/82/571780682.db2.gz ISIGSQGZRKTPNB-UHFFFAOYSA-N 0 3 127.187 0.241 40 0 ACABHN N[C@@H]1CCCCCNC1=O 38809930 571856723 /nfs/dbraw/zinc/85/67/23/571856723.db2.gz LOSWDTIJHBEXRQ-ZCFIWIBFSA-N 0 3 142.202 0.004 40 0 ACABHN N[C@H]1CCCCCNC1=O 38809929 571857541 /nfs/dbraw/zinc/85/75/41/571857541.db2.gz LOSWDTIJHBEXRQ-LURJTMIESA-N 0 3 142.202 0.004 40 0 ACABHN CC(C)[C@H](NC1CC1)C(N)=O 41041997 571967311 /nfs/dbraw/zinc/96/73/11/571967311.db2.gz LWQDDXRAFJWWQI-ZETCQYMHSA-N 0 3 156.229 0.248 40 0 ACABHN CN(C)CCc1ncc[nH]1 39132818 571997214 /nfs/dbraw/zinc/99/72/14/571997214.db2.gz MBJUWIMKTGMPRF-UHFFFAOYSA-N 0 3 139.202 0.514 40 0 ACABHN CN1CC=C[C@@H](CO)C1 34432748 572081107 /nfs/dbraw/zinc/08/11/07/572081107.db2.gz OPGWYRUHXLGFBY-SSDOTTSWSA-N 0 3 127.187 0.097 40 0 ACABHN CN1CC=C[C@H](CO)C1 34432745 572081128 /nfs/dbraw/zinc/08/11/28/572081128.db2.gz OPGWYRUHXLGFBY-ZETCQYMHSA-N 0 3 127.187 0.097 40 0 ACABHN CN1CCN(CC2(O)CCCC2)CC1 19727562 572193478 /nfs/dbraw/zinc/19/34/78/572193478.db2.gz AECDWZXMZQJLMB-UHFFFAOYSA-N 0 3 198.310 0.539 40 0 ACABHN CN(C)C(=O)CCNC1CSC1 393370138 572242305 /nfs/dbraw/zinc/24/23/05/572242305.db2.gz LNXFFAHOXZSUSD-UHFFFAOYSA-N 0 3 188.296 0.170 40 0 ACABHN Cc1nn(C)c(C)c1[C@@H](N)CCO 44233227 572377020 /nfs/dbraw/zinc/37/70/20/572377020.db2.gz GKCBZHRWAUYXLC-QMMMGPOBSA-N 0 3 183.255 0.419 40 0 ACABHN Cc1nn(C)c(C)c1[C@H](N)CCO 44233224 572378130 /nfs/dbraw/zinc/37/81/30/572378130.db2.gz GKCBZHRWAUYXLC-MRVPVSSYSA-N 0 3 183.255 0.419 40 0 ACABHN Cc1cccnc1[C@@H](N)CN 44470760 572422206 /nfs/dbraw/zinc/42/22/06/572422206.db2.gz XUDWBBZFPMHYIX-ZETCQYMHSA-N 0 3 151.213 0.349 40 0 ACABHN Cc1cccnc1[C@H](N)CN 44470757 572424830 /nfs/dbraw/zinc/42/48/30/572424830.db2.gz XUDWBBZFPMHYIX-SSDOTTSWSA-N 0 3 151.213 0.349 40 0 ACABHN Cc1cc(N)nn1CCN(C)C 54433783 572688061 /nfs/dbraw/zinc/68/80/61/572688061.db2.gz LYUFRAZGWZGQHK-UHFFFAOYSA-N 0 3 168.244 0.335 40 0 ACABHN Cc1cn(CCN(C)C)nc1N 54433785 572688073 /nfs/dbraw/zinc/68/80/73/572688073.db2.gz QNPGPKPYSBGRCZ-UHFFFAOYSA-N 0 3 168.244 0.335 40 0 ACABHN CN1CCC[C@H]1COc1cnccn1 13652946 572805168 /nfs/dbraw/zinc/80/51/68/572805168.db2.gz BELUKKYRXNKAEK-VIFPVBQESA-N 0 3 193.250 0.950 40 0 ACABHN CN1CCC[C@@H]1COc1cnccn1 13652945 572806233 /nfs/dbraw/zinc/80/62/33/572806233.db2.gz BELUKKYRXNKAEK-SECBINFHSA-N 0 3 193.250 0.950 40 0 ACABHN N[C@H](CO)c1cncc(F)c1 104528458 572996550 /nfs/dbraw/zinc/99/65/50/572996550.db2.gz JTFJNWJSUFENLY-SSDOTTSWSA-N 0 3 156.160 0.213 40 0 ACABHN F[C@@H]1COC2(CNC2)C1 104551692 573006539 /nfs/dbraw/zinc/00/65/39/573006539.db2.gz KGPIPXGDPCYQKA-YFKPBYRVSA-N 0 3 131.150 0.087 40 0 ACABHN F[C@H]1COC2(CNC2)C1 104551696 573007860 /nfs/dbraw/zinc/00/78/60/573007860.db2.gz KGPIPXGDPCYQKA-RXMQYKEDSA-N 0 3 131.150 0.087 40 0 ACABHN Cc1cc([C@H](C)N)nn1C 82410424 573028252 /nfs/dbraw/zinc/02/82/52/573028252.db2.gz UBBJFLHFRRFCTF-LURJTMIESA-N 0 3 139.202 0.748 40 0 ACABHN Cc1cc([C@@H](C)N)nn1C 82410423 573033617 /nfs/dbraw/zinc/03/36/17/573033617.db2.gz UBBJFLHFRRFCTF-ZCFIWIBFSA-N 0 3 139.202 0.748 40 0 ACABHN CC(C)N(C)CCNC1COC1 82488654 573075914 /nfs/dbraw/zinc/07/59/14/573075914.db2.gz TYYREZHQIYRVFW-UHFFFAOYSA-N 0 3 172.272 0.315 40 0 ACABHN CN1CCC(C(F)(F)CN)CC1 257950537 573128194 /nfs/dbraw/zinc/12/81/94/573128194.db2.gz WDPHSQCBGKWKFU-UHFFFAOYSA-N 0 3 178.226 0.922 40 0 ACABHN CC1(C)CO[C@@](C)(CN)N1O 503950071 573129658 /nfs/dbraw/zinc/12/96/58/573129658.db2.gz RMWSDEGPLPDGED-ZETCQYMHSA-N 0 3 159.209 0.118 40 0 ACABHN COC[C@@H]1CCNC[C@@H]1F 258560208 573159195 /nfs/dbraw/zinc/15/91/95/573159195.db2.gz QMMCSSSPPRVUGY-BQBZGAKWSA-N 0 3 147.193 0.580 40 0 ACABHN N[C@@H](CO)c1cncc(F)c1 104670081 573161778 /nfs/dbraw/zinc/16/17/78/573161778.db2.gz JTFJNWJSUFENLY-ZETCQYMHSA-N 0 3 156.160 0.213 40 0 ACABHN CNC(=O)c1cc(F)ccc1CN 116371405 573266380 /nfs/dbraw/zinc/26/63/80/573266380.db2.gz DVOHZSVOEPGUCR-UHFFFAOYSA-N 0 3 182.198 0.644 40 0 ACABHN NCc1ccnc(C(F)(F)F)n1 74307802 573317790 /nfs/dbraw/zinc/31/77/90/573317790.db2.gz RYJSFRKTTKQWOY-UHFFFAOYSA-N 0 3 177.129 0.954 40 0 ACABHN C1CCN(C[C@H]2COCCN2)CC1 83137865 573422978 /nfs/dbraw/zinc/42/29/78/573422978.db2.gz JHVLTSYHKSXYAL-JTQLQIEISA-N 0 3 184.283 0.461 40 0 ACABHN C[C@@H]1CNC[C@H](F)C1 107259340 573449614 /nfs/dbraw/zinc/44/96/14/573449614.db2.gz VMUOKGGRSYSNOW-NTSWFWBYSA-N 0 3 117.167 0.954 40 0 ACABHN C[C@@H]1CNC[C@@H](F)C1 107259333 573450080 /nfs/dbraw/zinc/45/00/80/573450080.db2.gz VMUOKGGRSYSNOW-WDSKDSINSA-N 0 3 117.167 0.954 40 0 ACABHN NC[C@H](F)CF 107264817 573456287 /nfs/dbraw/zinc/45/62/87/573456287.db2.gz OLGCLBPVJWYHMU-GSVOUGTGSA-N 0 3 95.092 0.253 40 0 ACABHN N[C@H]1CC[C@@H]1F 257815387 573463502 /nfs/dbraw/zinc/46/35/02/573463502.db2.gz BCPCGXVZMKTSKQ-IMJSIDKUSA-N 0 3 89.113 0.446 40 0 ACABHN N[C@@H]1CC[C@H]1F 257815390 573463591 /nfs/dbraw/zinc/46/35/91/573463591.db2.gz BCPCGXVZMKTSKQ-QWWZWVQMSA-N 0 3 89.113 0.446 40 0 ACABHN N[C@H]1CC[C@H]1F 257815385 573464006 /nfs/dbraw/zinc/46/40/06/573464006.db2.gz BCPCGXVZMKTSKQ-DMTCNVIQSA-N 0 3 89.113 0.446 40 0 ACABHN COC(=O)C[C@@H]1CN2CCC1CC2 107977684 573680488 /nfs/dbraw/zinc/68/04/88/573680488.db2.gz BKODRUGPWSHWSW-SECBINFHSA-N 0 3 183.251 0.891 40 0 ACABHN NC[C@]1(F)CCCOC1 108280562 573716944 /nfs/dbraw/zinc/71/69/44/573716944.db2.gz DDQFVARZSJYHKS-ZCFIWIBFSA-N 0 3 133.166 0.464 40 0 ACABHN NC[C@@]1(F)CCCOC1 108280560 573717130 /nfs/dbraw/zinc/71/71/30/573717130.db2.gz DDQFVARZSJYHKS-LURJTMIESA-N 0 3 133.166 0.464 40 0 ACABHN CN1CCC(C(F)(F)CO)CC1 257888267 573848859 /nfs/dbraw/zinc/84/88/59/573848859.db2.gz NBHUQJZRROTOLW-UHFFFAOYSA-N 0 3 179.210 0.956 40 0 ACABHN NCc1cnc(CC2CC2)nc1 87583759 573952749 /nfs/dbraw/zinc/95/27/49/573952749.db2.gz UOUPCDBTOKODTH-UHFFFAOYSA-N 0 3 163.224 0.888 40 0 ACABHN CC[C@H](N)c1c[nH]cn1 104401654 573977364 /nfs/dbraw/zinc/97/73/64/573977364.db2.gz OEPOFONZJQGAQF-YFKPBYRVSA-N 0 3 125.175 0.820 40 0 ACABHN c1ccc(CN[C@@H]2CCOC2)nc1 70964090 486797041 /nfs/dbraw/zinc/79/70/41/486797041.db2.gz ACZWPJLTWZFNIP-SNVBAGLBSA-N 0 3 178.235 0.960 40 0 ACABHN CC(C)(N)c1cn(CCF)nn1 87777076 486901233 /nfs/dbraw/zinc/90/12/33/486901233.db2.gz WBXNCCZQYMWZIA-UHFFFAOYSA-N 0 3 172.207 0.441 40 0 ACABHN NC(=O)CN1CCC12CCCC2 606250707 487303085 /nfs/dbraw/zinc/30/30/85/487303085.db2.gz AFNHPWAZAMVIIP-UHFFFAOYSA-N 0 3 168.240 0.490 40 0 ACABHN CCN1CCNC(=O)CC12CCC2 880170699 583426257 /nfs/dbraw/zinc/42/62/57/583426257.db2.gz NUSQVQKTVKTGGX-UHFFFAOYSA-N 0 3 182.267 0.751 40 0 ACABHN c1ccc(CN[C@H]2CCOC2)nc1 70964095 490018761 /nfs/dbraw/zinc/01/87/61/490018761.db2.gz ACZWPJLTWZFNIP-JTQLQIEISA-N 0 3 178.235 0.960 40 0 ACABHN CN(CC1(C)CC1)[C@@H]1CCNC1=O 307281563 491060080 /nfs/dbraw/zinc/06/00/80/491060080.db2.gz HHLOSZUBBLHLSS-MRVPVSSYSA-N 0 3 182.267 0.607 40 0 ACABHN CN(CC1(C)CC1)[C@H]1CCNC1=O 307281564 491060218 /nfs/dbraw/zinc/06/02/18/491060218.db2.gz HHLOSZUBBLHLSS-QMMMGPOBSA-N 0 3 182.267 0.607 40 0 ACABHN C[C@]1(O)CCN(CC2(F)CC2)C1 307724096 491069093 /nfs/dbraw/zinc/06/90/93/491069093.db2.gz XGMMWJAHHKZYRL-QMMMGPOBSA-N 0 3 173.231 0.945 40 0 ACABHN C[C@@]1(O)CCN(CC2(F)CC2)C1 307724095 491069122 /nfs/dbraw/zinc/06/91/22/491069122.db2.gz XGMMWJAHHKZYRL-MRVPVSSYSA-N 0 3 173.231 0.945 40 0 ACABHN COC[C@](C)(O)CNC1CSC1 308142649 491080188 /nfs/dbraw/zinc/08/01/88/491080188.db2.gz IDXKMIDJGUWLAO-MRVPVSSYSA-N 0 3 191.296 0.089 40 0 ACABHN COC[C@@](C)(O)CNC1CSC1 308142652 491080266 /nfs/dbraw/zinc/08/02/66/491080266.db2.gz IDXKMIDJGUWLAO-QMMMGPOBSA-N 0 3 191.296 0.089 40 0 ACABHN CCCN1CCC([NH3+])(C(=O)[O-])CC1 19433419 1188766924 /nfs/dbraw/zinc/76/69/24/1188766924.db2.gz AIJKZYKSKZUUHO-UHFFFAOYSA-N 0 3 186.255 0.274 40 0 ACABHN CN1CC[C@H](Oc2cnccn2)C1 26652424 697619080 /nfs/dbraw/zinc/61/90/80/697619080.db2.gz UNXIPJPPJVAHQX-QMMMGPOBSA-N 0 3 179.223 0.560 40 0 ACABHN C[C@@]1(NCc2c[nH]cn2)CCOC1 160189327 697660407 /nfs/dbraw/zinc/66/04/07/697660407.db2.gz APJSUFBHZYDWPL-SECBINFHSA-N 0 3 181.239 0.678 40 0 ACABHN C[C@@]1(NCc2cnc[nH]2)CCOC1 160189327 697660408 /nfs/dbraw/zinc/66/04/08/697660408.db2.gz APJSUFBHZYDWPL-SECBINFHSA-N 0 3 181.239 0.678 40 0 ACABHN C[C@]1(NCc2c[nH]cn2)CCOC1 160189181 697660567 /nfs/dbraw/zinc/66/05/67/697660567.db2.gz APJSUFBHZYDWPL-VIFPVBQESA-N 0 3 181.239 0.678 40 0 ACABHN C[C@]1(NCc2cnc[nH]2)CCOC1 160189181 697660570 /nfs/dbraw/zinc/66/05/70/697660570.db2.gz APJSUFBHZYDWPL-VIFPVBQESA-N 0 3 181.239 0.678 40 0 ACABHN CC[S@](=O)CCNC1CSC1 378968640 697795820 /nfs/dbraw/zinc/79/58/20/697795820.db2.gz DQUXKYFOKORGGT-NSHDSACASA-N 0 3 193.337 0.460 40 0 ACABHN CC[S@@](=O)CCNC1CSC1 378968532 697795925 /nfs/dbraw/zinc/79/59/25/697795925.db2.gz DQUXKYFOKORGGT-LLVKDONJSA-N 0 3 193.337 0.460 40 0 ACABHN Nc1nc(N)nc(N2CCCCC2)n1 1673371 132179602 /nfs/dbraw/zinc/17/96/02/132179602.db2.gz JHEVYCHGBRFPEO-UHFFFAOYSA-N 0 3 194.242 0.026 40 0 ACABHN NNc1ccc(N2CCCCC2)nn1 2585643 132179974 /nfs/dbraw/zinc/17/99/74/132179974.db2.gz ZUTZIMYUEFESGE-UHFFFAOYSA-N 0 3 193.254 0.753 40 0 in-vitro ACABHN NCCN1C(=O)CCc2ccccc21 19261000 132183581 /nfs/dbraw/zinc/18/35/81/132183581.db2.gz RWWRGTMRGWDDLO-UHFFFAOYSA-N 0 3 190.246 0.925 40 0 ACABHN c1ccc2c(c1)NC[C@@H]1CNCCN21 26146800 132185637 /nfs/dbraw/zinc/18/56/37/132185637.db2.gz PVOSECZBLPUJLZ-VIFPVBQESA-N 0 3 189.262 0.890 40 0 ACABHN c1ccc2c(c1)NC[C@H]1CNCCN21 26146808 132185844 /nfs/dbraw/zinc/18/58/44/132185844.db2.gz PVOSECZBLPUJLZ-SECBINFHSA-N 0 3 189.262 0.890 40 0 ACABHN O=Cc1cccnc1N1CCNCC1 26898924 132186868 /nfs/dbraw/zinc/18/68/68/132186868.db2.gz MGQDWKRTYGEMPT-UHFFFAOYSA-N 0 3 191.234 0.304 40 0 ACABHN C[C@@H]1CN(c2ncccn2)CCN1 39114087 132189281 /nfs/dbraw/zinc/18/92/81/132189281.db2.gz NCORXGRXMXIUCY-MRVPVSSYSA-N 0 3 178.239 0.275 40 0 ACABHN C[C@H]1CN(c2ncccn2)CCN1 39114086 132189358 /nfs/dbraw/zinc/18/93/58/132189358.db2.gz NCORXGRXMXIUCY-QMMMGPOBSA-N 0 3 178.239 0.275 40 0 ACABHN Nc1cccc(N2CCNCC2)n1 39114088 132189444 /nfs/dbraw/zinc/18/94/44/132189444.db2.gz NNIRRALERIJINU-UHFFFAOYSA-N 0 3 178.239 0.073 40 0 ACABHN Oc1cccnc1N1CCNCC1 40434843 132189913 /nfs/dbraw/zinc/18/99/13/132189913.db2.gz YDFAARBNLDLCGB-UHFFFAOYSA-N 0 3 179.223 0.197 40 0 ACABHN O=Cc1ccc(N2CCNCC2)nc1 40538653 132190519 /nfs/dbraw/zinc/19/05/19/132190519.db2.gz MGVFUNNLLQJZKP-UHFFFAOYSA-N 0 3 191.234 0.304 40 0 ACABHN OCc1ccc(N2CCNCC2)cc1 44063021 132191308 /nfs/dbraw/zinc/19/13/08/132191308.db2.gz KIXOTMSDWREREV-UHFFFAOYSA-N 0 3 192.262 0.589 40 0 ACABHN OCc1ccccc1N1CCNCC1 44063018 132191343 /nfs/dbraw/zinc/19/13/43/132191343.db2.gz BNQWOCMZRVUREJ-UHFFFAOYSA-N 0 3 192.262 0.589 40 0 ACABHN C[C@@H]1CNCCN1c1ncccn1 54375213 132192771 /nfs/dbraw/zinc/19/27/71/132192771.db2.gz IDWXNTFOHMAFNL-MRVPVSSYSA-N 0 3 178.239 0.275 40 0 ACABHN C[C@H]1CNCCN1c1ncccn1 54375215 132193141 /nfs/dbraw/zinc/19/31/41/132193141.db2.gz IDWXNTFOHMAFNL-QMMMGPOBSA-N 0 3 178.239 0.275 40 0 ACABHN CCOCc1c(CN)cnn1C 408715237 133441650 /nfs/dbraw/zinc/44/16/50/133441650.db2.gz AAAHDDRCUVXDQT-UHFFFAOYSA-N 0 3 169.228 0.415 40 0 ACABHN OCCOCCNCc1ccccc1 15416476 136407620 /nfs/dbraw/zinc/40/76/20/136407620.db2.gz RUWCLYHXAOHIRI-UHFFFAOYSA-N 0 3 195.262 0.785 40 0 ACABHN CN(C)C[C@@H](O)COCc1ccco1 158001 342929269 /nfs/dbraw/zinc/92/92/69/342929269.db2.gz SMBXJZFFUCGIIS-SECBINFHSA-N 0 3 199.250 0.719 40 0 in-vitro ACABHN CN(C)CCC(=O)C1CC1 1651875 342954567 /nfs/dbraw/zinc/95/45/67/342954567.db2.gz QPLWVAAWUVMODW-UHFFFAOYSA-N 0 3 141.214 0.917 40 0 ACABHN C[C@H]1[C@H](O)CN1C(C)(C)C 1754573 342963840 /nfs/dbraw/zinc/96/38/40/342963840.db2.gz XIKNVZCYMOPOSS-NKWVEPMBSA-N 0 3 143.230 0.850 40 0 ACABHN CN(C)C[C@@]12C=C[C@@H](CC(=O)C1)O2 3851619 342985223 /nfs/dbraw/zinc/98/52/23/342985223.db2.gz QJSYDZJVWFTJEM-VHSXEESVSA-N 0 3 181.235 0.605 40 0 ACABHN CN1CC[C@@H]2CCCCN2CC1=O 4962033 342996900 /nfs/dbraw/zinc/99/69/00/342996900.db2.gz NMHUKABQLSIYLC-VIFPVBQESA-N 0 3 182.267 0.703 40 0 ACABHN C[C@]12CCCC[C@H]1C(C(N)=O)C(=O)O2 4990963 342997982 /nfs/dbraw/zinc/99/79/82/342997982.db2.gz QMEOPURJUMOBSX-PJKMHFRUSA-N 0 3 197.234 0.594 40 0 ACABHN CC1=NN(C(=N)N)[C@@](C)(O)C1(C)C 5416529 343002413 /nfs/dbraw/zinc/00/24/13/343002413.db2.gz SBKGTRLCJABSFB-QMMMGPOBSA-N 0 3 184.243 0.306 40 0 ACABHN CC1(C)C[C@@]2(C)NCCN2C(=S)N1 6634210 343015532 /nfs/dbraw/zinc/01/55/32/343015532.db2.gz CZRQBZCRPYXRLZ-VIFPVBQESA-N 0 3 199.323 0.665 40 0 ACABHN CN(C)CCNC(=O)C(C)(C)C 11639107 343024082 /nfs/dbraw/zinc/02/40/82/343024082.db2.gz BICHVPXRKHJGCF-UHFFFAOYSA-N 0 3 172.272 0.710 40 0 ACABHN CCCC[C@H](N)C(=O)NC 13550650 343036467 /nfs/dbraw/zinc/03/64/67/343036467.db2.gz LIWNVVQJSOCDPV-LURJTMIESA-N 0 3 144.218 0.250 40 0 ACABHN C[C@H]1CN[C@@H]2CCC[C@@H]2O1 18504275 343048412 /nfs/dbraw/zinc/04/84/12/343048412.db2.gz XPEYZSODBOTKKV-RNJXMRFFSA-N 0 3 141.214 0.916 40 0 ACABHN CNC(=O)[C@H]1CCC[C@H](C)N1 19434500 343055217 /nfs/dbraw/zinc/05/52/17/343055217.db2.gz IJZPHJGVLWMUSY-NKWVEPMBSA-N 0 3 156.229 0.263 40 0 ACABHN C[C@H](N)C(=O)Nc1cccnc1 19431712 343055219 /nfs/dbraw/zinc/05/52/19/343055219.db2.gz IWGZJAJTQVBWLU-LURJTMIESA-N 0 3 165.196 0.367 40 0 ACABHN CNC(=O)c1cc([C@@H]2CCCN2)n[nH]1 19686741 343058567 /nfs/dbraw/zinc/05/85/67/343058567.db2.gz UNZSVINSQLJLNP-LURJTMIESA-N 0 3 194.238 0.194 40 0 ACABHN CCCC(=O)N1CCCN(C)CC1 20495700 343073917 /nfs/dbraw/zinc/07/39/17/343073917.db2.gz RIKRLAKUJSMOCA-UHFFFAOYSA-N 0 3 184.283 0.951 40 0 ACABHN CN1[C@H]2CC[C@@H]1CC([NH3+])(C(=O)[O-])C2 20524119 343074225 /nfs/dbraw/zinc/07/42/25/343074225.db2.gz GTHGYQQMJSFMJK-AVSFMBPQSA-N 0 3 184.239 0.025 40 0 ACABHN CC(C)NC(=O)[C@H](C)NC1CC1 20304546 343071417 /nfs/dbraw/zinc/07/14/17/343071417.db2.gz DMYZDHSBCURYNN-ZETCQYMHSA-N 0 3 170.256 0.652 40 0 ACABHN CC(C)N(Cc1ccco1)C(=O)CN 32009361 343097155 /nfs/dbraw/zinc/09/71/55/343097155.db2.gz BHJSBXSGGYSJAX-UHFFFAOYSA-N 0 3 196.250 0.975 40 0 ACABHN Cc1cc(C)nc(C(=N)N)c1 34257770 343114924 /nfs/dbraw/zinc/11/49/24/343114924.db2.gz KXBHFWLWBRGANM-UHFFFAOYSA-N 0 3 149.197 0.983 40 0 ACABHN CN(C)C[C@@H]1COCCC1=O 34446498 343119402 /nfs/dbraw/zinc/11/94/02/343119402.db2.gz WORGLPABEQEWTL-SSDOTTSWSA-N 0 3 157.213 0.154 40 0 ACABHN CCC1=NO[C@@H](CNC)C1 35655737 343135986 /nfs/dbraw/zinc/13/59/86/343135986.db2.gz ZMITXKSKRXRCSG-SSDOTTSWSA-N 0 3 142.202 0.761 40 0 ACABHN CC(C)NCc1cnccn1 36947927 343155813 /nfs/dbraw/zinc/15/58/13/343155813.db2.gz IFAIVVIARDSVAT-UHFFFAOYSA-N 0 3 151.213 0.975 40 0 ACABHN CCCC[C@H](N)C(=O)NCCOC 37480380 343170681 /nfs/dbraw/zinc/17/06/81/343170681.db2.gz SRBUEYRTKBPCBJ-QMMMGPOBSA-N 0 3 188.271 0.267 40 0 ACABHN Cc1ncc(CN)c(C)n1 39053328 343194294 /nfs/dbraw/zinc/19/42/94/343194294.db2.gz AZLLDOSXNXEFOU-UHFFFAOYSA-N 0 3 137.186 0.552 40 0 ACABHN Cc1nccc(NN)n1 39053117 343194330 /nfs/dbraw/zinc/19/43/30/343194330.db2.gz KNVSBPFSYSUJOT-UHFFFAOYSA-N 0 3 124.147 0.071 40 0 ACABHN Cc1c(O)c(=O)ccn1CCN(C)C 40847970 343223237 /nfs/dbraw/zinc/22/32/37/343223237.db2.gz BWBVRGRDYWQFRK-UHFFFAOYSA-N 0 3 196.250 0.424 40 0 ACABHN Cc1ccc(NC(=O)[C@@H](C)N)nc1 42238509 343239143 /nfs/dbraw/zinc/23/91/43/343239143.db2.gz FJPHHTAXONNJMM-SSDOTTSWSA-N 0 3 179.223 0.676 40 0 ACABHN Cc1cc(NC(=O)[C@@H](C)N)n(C)n1 42238446 343239161 /nfs/dbraw/zinc/23/91/61/343239161.db2.gz ONEAEHRAJPTGEE-ZCFIWIBFSA-N 0 3 182.227 0.014 40 0 ACABHN CN1CC[C@H](NCc2cnn(C)c2)C1 42544908 343245695 /nfs/dbraw/zinc/24/56/95/343245695.db2.gz MVIVVVBZRYNNRG-JTQLQIEISA-N 0 3 194.282 0.214 40 0 ACABHN CN1CC[C@@H](NCc2cccnc2)C1 42543938 343245730 /nfs/dbraw/zinc/24/57/30/343245730.db2.gz IQNOHLKERTUKRR-LLVKDONJSA-N 0 3 191.278 0.875 40 0 ACABHN C[C@H](O)CN[C@H](C)c1cnn(C)c1 44495900 343267015 /nfs/dbraw/zinc/26/70/15/343267015.db2.gz GJKGLYZHOYTOTJ-JGVFFNPUSA-N 0 3 183.255 0.452 40 0 ACABHN CC[C@H](CO)N[C@@H](C)c1cnn(C)c1 44495510 343267265 /nfs/dbraw/zinc/26/72/65/343267265.db2.gz DQHGIDOQIUDFKI-WCBMZHEXSA-N 0 3 197.282 0.842 40 0 ACABHN C[C@H](CO)N[C@H](C)c1cnn(C)c1 44495910 343267281 /nfs/dbraw/zinc/26/72/81/343267281.db2.gz DKEIVWAOVKKGNS-HTQZYQBOSA-N 0 3 183.255 0.452 40 0 ACABHN CC[C@@H](CO)N[C@@H](C)c1cnn(C)c1 44495509 343267293 /nfs/dbraw/zinc/26/72/93/343267293.db2.gz DQHGIDOQIUDFKI-WPRPVWTQSA-N 0 3 197.282 0.842 40 0 ACABHN CC[C@@H](CO)N[C@H](C)c1cnn(C)c1 44495511 343267326 /nfs/dbraw/zinc/26/73/26/343267326.db2.gz DQHGIDOQIUDFKI-SCZZXKLOSA-N 0 3 197.282 0.842 40 0 ACABHN C[C@H](NCCCO)c1cnn(C)c1 44495441 343267329 /nfs/dbraw/zinc/26/73/29/343267329.db2.gz ACYDEOHHFYTNQX-QMMMGPOBSA-N 0 3 183.255 0.453 40 0 ACABHN CCCN1C[C@@H]2C[C@H](C1)C2=O 47845155 343273144 /nfs/dbraw/zinc/27/31/44/343273144.db2.gz JATKVVIVPZRGPH-OCAPTIKFSA-N 0 3 153.225 0.917 40 0 ACABHN Cc1nc(N)nc2c1CN(C)CC2 49474124 343275762 /nfs/dbraw/zinc/27/57/62/343275762.db2.gz VOMCXXHRAPYZLP-UHFFFAOYSA-N 0 3 178.239 0.355 40 0 ACABHN CCCCn1cc(CN)nn1 50224546 343279673 /nfs/dbraw/zinc/27/96/73/343279673.db2.gz LRRBOEHACLWGLI-UHFFFAOYSA-N 0 3 154.217 0.537 40 0 ACABHN Cc1nc2c(c(NN)n1)CCCC2 51153277 343289261 /nfs/dbraw/zinc/28/92/61/343289261.db2.gz USZOBYNMXHNDFD-UHFFFAOYSA-N 0 3 178.239 0.949 40 0 ACABHN CN1CC[C@@H](NCc2cncs2)C1 54788329 343328736 /nfs/dbraw/zinc/32/87/36/343328736.db2.gz LXRUMFYZZCFHAM-MRVPVSSYSA-N 0 3 197.307 0.937 40 0 ACABHN C[C@H](O)CNCc1cncs1 54770516 343328837 /nfs/dbraw/zinc/32/88/37/343328837.db2.gz JTQLJTIBVODQJW-LURJTMIESA-N 0 3 172.253 0.614 40 0 ACABHN C[C@H](CO)NCc1cncs1 54770521 343328851 /nfs/dbraw/zinc/32/88/51/343328851.db2.gz MAIPOWKYXJDUHH-ZCFIWIBFSA-N 0 3 172.253 0.614 40 0 ACABHN CCc1ncc(CN)cn1 54855306 343330904 /nfs/dbraw/zinc/33/09/04/343330904.db2.gz DJRJQPZEQQPFGG-UHFFFAOYSA-N 0 3 137.186 0.498 40 0 ACABHN Cc1nc([C@H](C)[NH3+])cc(=O)[n-]1 58054501 343338948 /nfs/dbraw/zinc/33/89/48/343338948.db2.gz DGXXGMJJJHEIFA-BYPYZUCNSA-N 0 3 153.185 0.098 40 0 ACABHN CC(C)c1ncc(CN)c(N)n1 68576309 343411631 /nfs/dbraw/zinc/41/16/31/343411631.db2.gz FNXMRAUHPNOZMO-UHFFFAOYSA-N 0 3 166.228 0.641 40 0 ACABHN Cc1ccncc1NC(=O)[C@@H](C)N 70959191 343544959 /nfs/dbraw/zinc/54/49/59/343544959.db2.gz TUGXQFMYVCOEJX-SSDOTTSWSA-N 0 3 179.223 0.676 40 0 ACABHN CNC(=O)c1conc1[C@@H]1CCCN1 72208420 343562993 /nfs/dbraw/zinc/56/29/93/343562993.db2.gz XZSOWVOEVZLYNR-ZETCQYMHSA-N 0 3 195.222 0.459 40 0 ACABHN CC(C)Cn1cc(CNCCO)cn1 73739737 343571111 /nfs/dbraw/zinc/57/11/11/343571111.db2.gz BYXCMCXZSGDXMB-UHFFFAOYSA-N 0 3 197.282 0.621 40 0 ACABHN CCc1nc2c([nH]1)CNCC2 76589226 343579572 /nfs/dbraw/zinc/57/95/72/343579572.db2.gz AGKQGPBYBOHGOV-UHFFFAOYSA-N 0 3 151.213 0.618 40 0 ACABHN C[C@H](N)C(=O)N[C@@H](C)c1cnccn1 79435792 343589087 /nfs/dbraw/zinc/58/90/87/343589087.db2.gz HZMRDLPQBUPAKG-BQBZGAKWSA-N 0 3 194.238 0.001 40 0 ACABHN C[C@H](c1nccs1)N(C)C(=O)CN 79436238 343589090 /nfs/dbraw/zinc/58/90/90/343589090.db2.gz WWYOWGNATOFJHG-ZCFIWIBFSA-N 0 3 199.279 0.621 40 0 ACABHN Cc1nnc(NC(=O)[C@@H](C)N)s1 82255750 343597114 /nfs/dbraw/zinc/59/71/14/343597114.db2.gz SBXUVFQTIIOBTM-GSVOUGTGSA-N 0 3 186.240 0.132 40 0 ACABHN Cc1ccn(C2CC2)c(=O)c1CN 82634560 343608593 /nfs/dbraw/zinc/60/85/93/343608593.db2.gz UXDURNWRZPEKDT-UHFFFAOYSA-N 0 3 178.235 0.950 40 0 ACABHN NCc1cn(CC2CCC2)nn1 83841947 343625817 /nfs/dbraw/zinc/62/58/17/343625817.db2.gz VWJOOZOYCIOMNV-UHFFFAOYSA-N 0 3 166.228 0.537 40 0 ACABHN CN1CCC[C@H](n2cc(CN)nn2)C1 95096497 343681998 /nfs/dbraw/zinc/68/19/98/343681998.db2.gz OKSNSXDUJCSEMZ-VIFPVBQESA-N 0 3 195.270 0.004 40 0 ACABHN CC[C@H]([C@@H](C)N)S(=O)(=O)CC 96524983 343699086 /nfs/dbraw/zinc/69/90/86/343699086.db2.gz PPKATCJNZIBYPG-RNFRBKRXSA-N 0 3 179.285 0.547 40 0 ACABHN CC[C@@H]([C@@H](C)N)S(=O)(=O)CC 96524981 343699088 /nfs/dbraw/zinc/69/90/88/343699088.db2.gz PPKATCJNZIBYPG-RQJHMYQMSA-N 0 3 179.285 0.547 40 0 ACABHN NCc1ccn2ncnc2c1 107157269 343745131 /nfs/dbraw/zinc/74/51/31/343745131.db2.gz GNRAFJNQNVUWOZ-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN C1NCc2c1n[nH]c2COCC1CC1 306143137 166046683 /nfs/dbraw/zinc/04/66/83/166046683.db2.gz XUGMRUYITQLJOR-UHFFFAOYSA-N 0 3 193.250 0.940 40 0 ACABHN C1=CO[C@@H](C2NCCN2)CC1 19319990 166077744 /nfs/dbraw/zinc/07/77/44/166077744.db2.gz NZPVTCZEYIBKHA-SSDOTTSWSA-N 0 3 154.213 0.198 40 0 ACABHN C1=CO[C@H](C2NCCN2)CC1 19319437 166078661 /nfs/dbraw/zinc/07/86/61/166078661.db2.gz NZPVTCZEYIBKHA-ZETCQYMHSA-N 0 3 154.213 0.198 40 0 ACABHN C1=NCCc2[nH]ccc21 223706900 166081293 /nfs/dbraw/zinc/08/12/93/166081293.db2.gz ZSHMGMRCCLOCRP-UHFFFAOYSA-N 0 3 120.155 0.990 40 0 ACABHN C1CC(COC2CNC2)CCO1 54931743 166083928 /nfs/dbraw/zinc/08/39/28/166083928.db2.gz KQUOTGWZHQDYIB-UHFFFAOYSA-N 0 3 171.240 0.401 40 0 ACABHN C1CC(OC2CNC2)C1 54931739 166085027 /nfs/dbraw/zinc/08/50/27/166085027.db2.gz DYXQPNQZZMGUQT-UHFFFAOYSA-N 0 3 127.187 0.527 40 0 in-vitro ACABHN C1CC1CN1C[C@@H]2CNC[C@H](C1)O2 96252594 166085462 /nfs/dbraw/zinc/08/54/62/166085462.db2.gz QWLUBESBVNIZRC-AOOOYVTPSA-N 0 3 182.267 0.069 40 0 ACABHN C1CC1OC1CNC1 96034710 166085872 /nfs/dbraw/zinc/08/58/72/166085872.db2.gz WZRONHFYEBDCQR-UHFFFAOYSA-N 0 3 113.160 0.137 40 0 ACABHN C1CC1CN1C[C@@H]2CN[C@H]1C2 71792298 166085905 /nfs/dbraw/zinc/08/59/05/166085905.db2.gz DTPJXWHQYQJTDS-DTWKUNHWSA-N 0 3 152.241 0.648 40 0 ACABHN C1CC[C@@H](COC2CNC2)OC1 54931679 166091141 /nfs/dbraw/zinc/09/11/41/166091141.db2.gz UDEZRMROFVZVHZ-QMMMGPOBSA-N 0 3 171.240 0.544 40 0 ACABHN C1CCN(C[C@@H]2COCCN2)C1 26898447 166092048 /nfs/dbraw/zinc/09/20/48/166092048.db2.gz BNIKEYCENNZCQV-SECBINFHSA-N 0 3 170.256 0.071 40 0 ACABHN C1CCN(C[C@H]2COCCN2)C1 26898449 166092245 /nfs/dbraw/zinc/09/22/45/166092245.db2.gz BNIKEYCENNZCQV-VIFPVBQESA-N 0 3 170.256 0.071 40 0 ACABHN C1CC[C@H](COC2CNC2)OC1 54931680 166093398 /nfs/dbraw/zinc/09/33/98/166093398.db2.gz UDEZRMROFVZVHZ-MRVPVSSYSA-N 0 3 171.240 0.544 40 0 ACABHN C1CN(CC2CC2)CC2(CNC2)O1 96050996 166095533 /nfs/dbraw/zinc/09/55/33/166095533.db2.gz WLZZGNSIIIBTNX-UHFFFAOYSA-N 0 3 182.267 0.071 40 0 ACABHN C1CO[C@@]2(CCSC2)CN1 82405445 166101631 /nfs/dbraw/zinc/10/16/31/166101631.db2.gz KJKKYCLQGXXIMV-ZETCQYMHSA-N 0 3 159.254 0.482 40 0 ACABHN C1CO[C@@H]2[C@H](CC[C@H]2OCC2CC2)N1 306132820 166101960 /nfs/dbraw/zinc/10/19/60/166101960.db2.gz LTAZKAFKUIFAEB-HBNTYKKESA-N 0 3 197.278 0.932 40 0 ACABHN C1C[C@@H](COC2CNC2)CO1 54931720 166103107 /nfs/dbraw/zinc/10/31/07/166103107.db2.gz MXSHDIHAPJDSPI-SSDOTTSWSA-N 0 3 157.213 0.011 40 0 ACABHN C1CO[C@]2(CCSC2)CN1 82405446 166103536 /nfs/dbraw/zinc/10/35/36/166103536.db2.gz KJKKYCLQGXXIMV-SSDOTTSWSA-N 0 3 159.254 0.482 40 0 ACABHN C1CSCC2(CSC2)N1 306145343 166103635 /nfs/dbraw/zinc/10/36/35/166103635.db2.gz CCILNQSJIIMAPM-UHFFFAOYSA-N 0 3 161.295 0.808 40 0 ACABHN C1C[C@@H]2CN[C@H]1CO2 95743227 166103998 /nfs/dbraw/zinc/10/39/98/166103998.db2.gz JNYWVERKQKRXSL-PHDIDXHHSA-N 0 3 113.160 0.137 40 0 ACABHN C1C[C@H](COC2CNC2)CO1 54931721 166105352 /nfs/dbraw/zinc/10/53/52/166105352.db2.gz MXSHDIHAPJDSPI-ZETCQYMHSA-N 0 3 157.213 0.011 40 0 ACABHN C1C[C@@H]2Cc3nnsc3[C@H]1N2 19014504 166105989 /nfs/dbraw/zinc/10/59/89/166105989.db2.gz JEUXPVGPWHTGGM-UHNVWZDZSA-N 0 3 167.237 0.887 40 0 ACABHN C1C[C@H]2N[C@@H]1Cc1nnsc12 19014502 166108686 /nfs/dbraw/zinc/10/86/86/166108686.db2.gz JEUXPVGPWHTGGM-CRCLSJGQSA-N 0 3 167.237 0.887 40 0 ACABHN C1Cc2c(C3CC3)n[nH]c2CN1 38540605 166109487 /nfs/dbraw/zinc/10/94/87/166109487.db2.gz OHHWBCXMOLDVJK-UHFFFAOYSA-N 0 3 163.224 0.933 40 0 ACABHN C1Cc2c(n[nH]c2C2CC2)CN1 38540605 166109490 /nfs/dbraw/zinc/10/94/90/166109490.db2.gz OHHWBCXMOLDVJK-UHFFFAOYSA-N 0 3 163.224 0.933 40 0 ACABHN C1C[C@H]2CO[C@@H](C1)CN2 68577077 166110054 /nfs/dbraw/zinc/11/00/54/166110054.db2.gz ZOOFGOIZHNLOSH-BQBZGAKWSA-N 0 3 127.187 0.527 40 0 ACABHN CC(=O)N1CCN[C@H]2CCCC[C@H]21 72210174 166263932 /nfs/dbraw/zinc/26/39/32/166263932.db2.gz JMDUCUUJJMQSSP-VHSXEESVSA-N 0 3 182.267 0.749 40 0 ACABHN CC(=O)N1CCN[C@H]2CCCC[C@@H]21 72210172 166264320 /nfs/dbraw/zinc/26/43/20/166264320.db2.gz JMDUCUUJJMQSSP-UWVGGRQHSA-N 0 3 182.267 0.749 40 0 ACABHN CC(=O)N1CCN[C@@H]2CCCC[C@@H]21 72210173 166264896 /nfs/dbraw/zinc/26/48/96/166264896.db2.gz JMDUCUUJJMQSSP-ZJUUUORDSA-N 0 3 182.267 0.749 40 0 ACABHN CC(=O)N1CCN[C@@H]2CCCC[C@H]21 72210175 166265332 /nfs/dbraw/zinc/26/53/32/166265332.db2.gz JMDUCUUJJMQSSP-NXEZZACHSA-N 0 3 182.267 0.749 40 0 ACABHN CC(=O)N1[C@H](C)[C@H](C)N[C@@H](C)[C@H]1C 217765846 166266900 /nfs/dbraw/zinc/26/69/00/166266900.db2.gz VSXCRGOTCLUJJF-RBXMUDONSA-N 0 3 184.283 0.992 40 0 ACABHN CC(=O)N1[C@H](C)[C@H](C)N[C@H](C)[C@H]1C 217765914 166267035 /nfs/dbraw/zinc/26/70/35/166267035.db2.gz VSXCRGOTCLUJJF-BZNPZCIMSA-N 0 3 184.283 0.992 40 0 ACABHN CC(=O)N1[C@@H](C)[C@@H](C)N[C@@H](C)[C@H]1C 242688569 166267483 /nfs/dbraw/zinc/26/74/83/166267483.db2.gz VSXCRGOTCLUJJF-OJOKCITNSA-N 0 3 184.283 0.992 40 0 ACABHN CC(=O)NC12CCN(CC1)CC2 38886837 166268838 /nfs/dbraw/zinc/26/88/38/166268838.db2.gz QBBCDCAKMDTCPG-UHFFFAOYSA-N 0 3 168.240 0.361 40 0 ACABHN CC(=O)O[C@@H]1CCCN(C)C1 1585334 166291237 /nfs/dbraw/zinc/29/12/37/166291237.db2.gz CTVJTRDKSBQDGV-MRVPVSSYSA-N 0 3 157.213 0.644 40 0 ACABHN CC(=O)O[C@H]1CCCN(C)C1 5521516 166292209 /nfs/dbraw/zinc/29/22/09/166292209.db2.gz CTVJTRDKSBQDGV-QMMMGPOBSA-N 0 3 157.213 0.644 40 0 ACABHN CC(=O)[C@@H](C)CN(C)C 6020696 166298266 /nfs/dbraw/zinc/29/82/66/166298266.db2.gz SDABKFFSTRDBBD-LURJTMIESA-N 0 3 129.203 0.773 40 0 ACABHN CC(=O)[C@@H](N)CC(C)C 1764161 166299293 /nfs/dbraw/zinc/29/92/93/166299293.db2.gz RVCJZAGFTBLSSU-ZETCQYMHSA-N 0 3 129.203 0.949 40 0 in-vitro ACABHN CC(=O)[C@@H](N)C(C)C 1570958 166299328 /nfs/dbraw/zinc/29/93/28/166299328.db2.gz LQKJPBCCNFJUCX-LURJTMIESA-N 0 3 115.176 0.559 40 0 in-vitro ACABHN CC(=O)[C@@H]1CCN(C)C1 82836182 166300628 /nfs/dbraw/zinc/30/06/28/166300628.db2.gz ZEHJXVVABQHKFW-SSDOTTSWSA-N 0 3 127.187 0.527 40 0 ACABHN CC(=O)[C@H](C)CN(C)C 6036515 166306316 /nfs/dbraw/zinc/30/63/16/166306316.db2.gz SDABKFFSTRDBBD-ZCFIWIBFSA-N 0 3 129.203 0.773 40 0 ACABHN CC(=O)[C@H]1CCN(C)C1 82836183 166309038 /nfs/dbraw/zinc/30/90/38/166309038.db2.gz ZEHJXVVABQHKFW-ZETCQYMHSA-N 0 3 127.187 0.527 40 0 ACABHN CC(=O)[C@H](N)CC(C)C 1570960 166309267 /nfs/dbraw/zinc/30/92/67/166309267.db2.gz RVCJZAGFTBLSSU-SSDOTTSWSA-N 0 3 129.203 0.949 40 0 ACABHN CC(=O)[C@H](N)C(C)C 5963225 166309284 /nfs/dbraw/zinc/30/92/84/166309284.db2.gz LQKJPBCCNFJUCX-ZCFIWIBFSA-N 0 3 115.176 0.559 40 0 ACABHN CC(C)(C)C1(O)CNC1 84375462 166347439 /nfs/dbraw/zinc/34/74/39/166347439.db2.gz YFJXGFXMZRNXNX-UHFFFAOYSA-N 0 3 129.203 0.367 40 0 ACABHN CC(C)(C)N1CC[C@H]1C(N)=O 1722219 166358762 /nfs/dbraw/zinc/35/87/62/166358762.db2.gz IKWQUKXRSSVXMT-LURJTMIESA-N 0 3 156.229 0.345 40 0 ACABHN CC(C)(C)N1CC[C@@H]1C(N)=O 1850256 166360810 /nfs/dbraw/zinc/36/08/10/166360810.db2.gz IKWQUKXRSSVXMT-ZCFIWIBFSA-N 0 3 156.229 0.345 40 0 ACABHN CC(C)(C)NC(=O)CNC1CC1 19281687 166363984 /nfs/dbraw/zinc/36/39/84/166363984.db2.gz WERALOZGZHBQHD-UHFFFAOYSA-N 0 3 170.256 0.653 40 0 ACABHN CC(C)(C)NCc1cnc(N)nc1 62717347 166364836 /nfs/dbraw/zinc/36/48/36/166364836.db2.gz KVGLHKRFDIQDMQ-UHFFFAOYSA-N 0 3 180.255 0.947 40 0 ACABHN CC(C)(C)OC(=O)N1CC[C@H]1N 12648695 166367726 /nfs/dbraw/zinc/36/77/26/166367726.db2.gz BAKFOMLJJXOWFU-LURJTMIESA-N 0 3 172.228 0.912 40 0 ACABHN CC(C)(C)OC(=O)N1CC[C@@H]1N 12648693 166367900 /nfs/dbraw/zinc/36/79/00/166367900.db2.gz BAKFOMLJJXOWFU-ZCFIWIBFSA-N 0 3 172.228 0.912 40 0 ACABHN CC(C)(C)OC(=O)N1[C@@H]2CNC[C@H]1C2 74942554 166368586 /nfs/dbraw/zinc/36/85/86/166368586.db2.gz OUFBVDKNEWUFHP-OCAPTIKFSA-N 0 3 198.266 0.968 40 0 ACABHN CC(C)(C)OC(=O)COC1CNC1 95775581 166369578 /nfs/dbraw/zinc/36/95/78/166369578.db2.gz RNKFZOZDIOOBEB-UHFFFAOYSA-N 0 3 187.239 0.317 40 0 ACABHN CC(C)(C)OC(=O)N[C@H]1C[C@H]1N 77480777 166370111 /nfs/dbraw/zinc/37/01/11/166370111.db2.gz XDHLWTHTPXBYLH-RITPCOANSA-N 0 3 172.228 0.611 40 0 ACABHN CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1N 77480773 166371018 /nfs/dbraw/zinc/37/10/18/166371018.db2.gz XDHLWTHTPXBYLH-NTSWFWBYSA-N 0 3 172.228 0.611 40 0 ACABHN CC(C)(C)c1nc(N)c(N)c(N)n1 343427 166388450 /nfs/dbraw/zinc/38/84/50/166388450.db2.gz RGOCIAXXMTUKIN-UHFFFAOYSA-N 0 3 181.243 0.521 40 0 ACABHN CC(C)COC[C@H](O)CN(C)C 5380633 166478139 /nfs/dbraw/zinc/47/81/39/166478139.db2.gz YSYSEMRPFYQZRG-SECBINFHSA-N 0 3 175.272 0.582 40 0 ACABHN CC(C)C[C@@H](N)C(=O)N1CCCC1 19483905 166487307 /nfs/dbraw/zinc/48/73/07/166487307.db2.gz SDPYMZWEYMJMGO-SECBINFHSA-N 0 3 184.283 0.982 40 0 ACABHN CC(C)n1nccc1CNCCO 256052595 166652343 /nfs/dbraw/zinc/65/23/43/166652343.db2.gz NYAHRZIHQDMDLF-UHFFFAOYSA-N 0 3 183.255 0.546 40 0 ACABHN CCCN(CCC)CC(N)=O 1644049 166955275 /nfs/dbraw/zinc/95/52/75/166955275.db2.gz XZQWFOMYAIGUFX-UHFFFAOYSA-N 0 3 158.245 0.594 40 0 ACABHN CCCNC(=O)[C@H](N)CC(C)C 19433547 166983373 /nfs/dbraw/zinc/98/33/73/166983373.db2.gz AOCMGSAEDNRBKZ-MRVPVSSYSA-N 0 3 172.272 0.886 40 0 ACABHN CCCN[C@@H](CO)c1cnn(C)c1 38123454 166995766 /nfs/dbraw/zinc/99/57/66/166995766.db2.gz CQERIPWYDOPYQH-VIFPVBQESA-N 0 3 183.255 0.453 40 0 ACABHN CCC[C@@H](C)NC(=O)CNC 19439196 167034079 /nfs/dbraw/zinc/03/40/79/167034079.db2.gz TUPKTYVXSUNBDE-SSDOTTSWSA-N 0 3 158.245 0.511 40 0 ACABHN CCC[C@@H](C)[C@H](N)C(N)=O 49953474 167038028 /nfs/dbraw/zinc/03/80/28/167038028.db2.gz UGLNIHCCTPSWOX-RITPCOANSA-N 0 3 144.218 0.235 40 0 ACABHN CCC[C@@H](C)[C@@H](N)C(N)=O 49953476 167038953 /nfs/dbraw/zinc/03/89/53/167038953.db2.gz UGLNIHCCTPSWOX-PHDIDXHHSA-N 0 3 144.218 0.235 40 0 ACABHN CCC[C@@]12CCC(=O)N1CCN2 9936918 167061381 /nfs/dbraw/zinc/06/13/81/167061381.db2.gz ALNAMJZTZZOVKL-VIFPVBQESA-N 0 3 168.240 0.708 40 0 ACABHN CCC[C@H](C)NC(=O)CNC 19439198 167067769 /nfs/dbraw/zinc/06/77/69/167067769.db2.gz TUPKTYVXSUNBDE-ZETCQYMHSA-N 0 3 158.245 0.511 40 0 ACABHN CCC[C@H](C)[C@@H](N)C(N)=O 49953477 167072918 /nfs/dbraw/zinc/07/29/18/167072918.db2.gz UGLNIHCCTPSWOX-NTSWFWBYSA-N 0 3 144.218 0.235 40 0 ACABHN CCC[C@H](C)[C@H](N)C(N)=O 49953475 167074462 /nfs/dbraw/zinc/07/44/62/167074462.db2.gz UGLNIHCCTPSWOX-WDSKDSINSA-N 0 3 144.218 0.235 40 0 ACABHN CCC[C@]12CCC(=O)N1CCN2 9936924 167097335 /nfs/dbraw/zinc/09/73/35/167097335.db2.gz ALNAMJZTZZOVKL-SECBINFHSA-N 0 3 168.240 0.708 40 0 ACABHN CCCN[C@H](CO)c1cnn(C)c1 38123455 167003033 /nfs/dbraw/zinc/00/30/33/167003033.db2.gz CQERIPWYDOPYQH-SECBINFHSA-N 0 3 183.255 0.453 40 0 ACABHN CCCc1nnc([C@@H](C)N)[nH]1 41058658 167109099 /nfs/dbraw/zinc/10/90/99/167109099.db2.gz FPZOJQZWVAMDBF-RXMQYKEDSA-N 0 3 154.217 0.777 40 0 ACABHN CCCc1nnc([C@@H](C)[NH3+])[n-]1 41058658 167109102 /nfs/dbraw/zinc/10/91/02/167109102.db2.gz FPZOJQZWVAMDBF-RXMQYKEDSA-N 0 3 154.217 0.777 40 0 ACABHN CCCc1nnc([C@H](C)N)[nH]1 41058659 167113289 /nfs/dbraw/zinc/11/32/89/167113289.db2.gz FPZOJQZWVAMDBF-YFKPBYRVSA-N 0 3 154.217 0.777 40 0 ACABHN CCCc1nnc([C@H](C)[NH3+])[n-]1 41058659 167113292 /nfs/dbraw/zinc/11/32/92/167113292.db2.gz FPZOJQZWVAMDBF-YFKPBYRVSA-N 0 3 154.217 0.777 40 0 ACABHN CCCn1cc(CNCCO)c(C)n1 256054339 167118676 /nfs/dbraw/zinc/11/86/76/167118676.db2.gz VYAHEYAJCVWECQ-UHFFFAOYSA-N 0 3 197.282 0.683 40 0 ACABHN CCCn1cc(CNCCO)cn1 73739803 167118893 /nfs/dbraw/zinc/11/88/93/167118893.db2.gz DIRKQBTYLQMPGR-UHFFFAOYSA-N 0 3 183.255 0.375 40 0 ACABHN CCCn1nc(C)cc1CNCCO 256055064 167121947 /nfs/dbraw/zinc/12/19/47/167121947.db2.gz YZBDNSQLDIHODM-UHFFFAOYSA-N 0 3 197.282 0.683 40 0 ACABHN CCCn1cnc(CN)c1 82522312 167122854 /nfs/dbraw/zinc/12/28/54/167122854.db2.gz IXCXEIKYYFMEJP-UHFFFAOYSA-N 0 3 139.202 0.752 40 0 ACABHN CCCn1nccc1CNCCO 164829532 167125900 /nfs/dbraw/zinc/12/59/00/167125900.db2.gz CFPJATDKJONSPK-UHFFFAOYSA-N 0 3 183.255 0.375 40 0 ACABHN CCN(C)C(=O)[C@@H](N)CCSC 38866085 167137526 /nfs/dbraw/zinc/13/75/26/167137526.db2.gz DAISWLQILUVNTN-ZETCQYMHSA-N 0 3 190.312 0.545 40 0 ACABHN CCN(C)C(=O)[C@H](N)CCSC 38866083 167138163 /nfs/dbraw/zinc/13/81/63/167138163.db2.gz DAISWLQILUVNTN-SSDOTTSWSA-N 0 3 190.312 0.545 40 0 ACABHN CCN(C)c1ncccc1CN 37078072 167151389 /nfs/dbraw/zinc/15/13/89/167151389.db2.gz MYXBIMJWMNFAJK-UHFFFAOYSA-N 0 3 165.240 0.996 40 0 ACABHN CCN(CC)C(=O)CNC1CC1 19397773 167161256 /nfs/dbraw/zinc/16/12/56/167161256.db2.gz AGDZTFQFLIJUKT-UHFFFAOYSA-N 0 3 170.256 0.607 40 0 ACABHN CCN(CC)CCOC(C)=O 1600510 167165698 /nfs/dbraw/zinc/16/56/98/167165698.db2.gz IDIFJUBLWASPDU-UHFFFAOYSA-N 0 3 159.229 0.891 40 0 ACABHN CCN(CC)CO 5650117 167167284 /nfs/dbraw/zinc/16/72/84/167167284.db2.gz NTMDBTSKNAXHGK-UHFFFAOYSA-N 0 3 103.165 0.278 40 0 ACABHN CCN(CC)C[C@@H]1COCCN1 34223175 167169717 /nfs/dbraw/zinc/16/97/17/167169717.db2.gz HGWUGHJZLKPTHL-SECBINFHSA-N 0 3 172.272 0.317 40 0 ACABHN CCN(CC)C[C@H]1COCCN1 34223177 167170735 /nfs/dbraw/zinc/17/07/35/167170735.db2.gz HGWUGHJZLKPTHL-VIFPVBQESA-N 0 3 172.272 0.317 40 0 ACABHN CCN1CCCC[C@@H](N)C1=O 8226838 167202893 /nfs/dbraw/zinc/20/28/93/167202893.db2.gz KBJPENFOWBANKE-SSDOTTSWSA-N 0 3 156.229 0.346 40 0 ACABHN CCN1CCC2=C(CCC(=O)N2)C1 82728967 167202953 /nfs/dbraw/zinc/20/29/53/167202953.db2.gz CSWCFAKNPVSQMY-UHFFFAOYSA-N 0 3 180.251 0.876 40 0 ACABHN CCN1CCC[C@@H]1C(=O)NC 6666995 167205265 /nfs/dbraw/zinc/20/52/65/167205265.db2.gz QNDRLFKYRMOWNS-SSDOTTSWSA-N 0 3 156.229 0.217 40 0 ACABHN CCN1CCC[C@@H](n2cc(N)nn2)C1 95097700 167205665 /nfs/dbraw/zinc/20/56/65/167205665.db2.gz ORKOWPGIWGXTPL-MRVPVSSYSA-N 0 3 195.270 0.517 40 0 ACABHN CCN1CCC[C@H]1C(=O)NC 6666996 167208549 /nfs/dbraw/zinc/20/85/49/167208549.db2.gz QNDRLFKYRMOWNS-ZETCQYMHSA-N 0 3 156.229 0.217 40 0 ACABHN CCN1CCN(C[C@@H](C)O)CC1 32006668 167211076 /nfs/dbraw/zinc/21/10/76/167211076.db2.gz YRWJBPFILVNPSN-SECBINFHSA-N 0 3 172.272 0.005 40 0 ACABHN CCN1CCN(C[C@H](C)O)CC1 32006669 167212437 /nfs/dbraw/zinc/21/24/37/167212437.db2.gz YRWJBPFILVNPSN-VIFPVBQESA-N 0 3 172.272 0.005 40 0 ACABHN CCN1CC[C@@H]2OCO[C@@H]2C1 4963074 167219124 /nfs/dbraw/zinc/21/91/24/167219124.db2.gz YCVFQZIUQQPVAN-JGVFFNPUSA-N 0 3 157.213 0.454 40 0 ACABHN CCN1CC[C@@H](N)[C@@H](F)C1 95774330 167219703 /nfs/dbraw/zinc/21/97/03/167219703.db2.gz LRIARRCQACXUJM-NKWVEPMBSA-N 0 3 146.209 0.377 40 0 ACABHN CCN1CCc2nc(N)ncc2C1 49474153 167222446 /nfs/dbraw/zinc/22/24/46/167222446.db2.gz WAGRITASKNDFAI-UHFFFAOYSA-N 0 3 178.239 0.437 40 0 ACABHN CCN1CCc2[nH]c(=NN)ncc2C1 49474158 167222764 /nfs/dbraw/zinc/22/27/64/167222764.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 0 3 193.254 0.140 40 0 ACABHN CCN1CC[C@H]2OCO[C@@H]2C1 1719345 167223721 /nfs/dbraw/zinc/22/37/21/167223721.db2.gz YCVFQZIUQQPVAN-HTQZYQBOSA-N 0 3 157.213 0.454 40 0 ACABHN CCN1CC[C@H](N)[C@H](F)C1 95774331 167224216 /nfs/dbraw/zinc/22/42/16/167224216.db2.gz LRIARRCQACXUJM-RQJHMYQMSA-N 0 3 146.209 0.377 40 0 ACABHN CCN1CCc2nc(N)nc(C)c2C1 49474125 167224545 /nfs/dbraw/zinc/22/45/45/167224545.db2.gz OGZQEJZSGQHNMG-UHFFFAOYSA-N 0 3 192.266 0.745 40 0 ACABHN CCN1CCc2[nH]c(=O)ccc2C1 96510612 167224678 /nfs/dbraw/zinc/22/46/78/167224678.db2.gz ZXOKVMGXRMHCOU-UHFFFAOYSA-N 0 3 178.235 0.753 40 0 ACABHN CCN1C[C@@H]2CC[C@H](C1)C2=O 32629107 167228115 /nfs/dbraw/zinc/22/81/15/167228115.db2.gz PIYLLTYRKCCGAE-OCAPTIKFSA-N 0 3 153.225 0.917 40 0 ACABHN CCN1C[C@@H]2CN[C@H]1C2 71792296 167228787 /nfs/dbraw/zinc/22/87/87/167228787.db2.gz CBAUCONRUKDURU-NKWVEPMBSA-N 0 3 126.203 0.258 40 0 ACABHN CCNC(=O)C1CCN(C)CC1 141277204 167232975 /nfs/dbraw/zinc/23/29/75/167232975.db2.gz HRUXQKWRAWZZDD-UHFFFAOYSA-N 0 3 170.256 0.464 40 0 ACABHN CCNC(=O)C12CCN(CC1)CC2 68604030 167233753 /nfs/dbraw/zinc/23/37/53/167233753.db2.gz OHIZEZVQYGIFHK-UHFFFAOYSA-N 0 3 182.267 0.608 40 0 ACABHN CCNC(=O)OCCN(C)C 1677379 167246395 /nfs/dbraw/zinc/24/63/95/167246395.db2.gz VZPHPJVFGJXNIZ-UHFFFAOYSA-N 0 3 160.217 0.294 40 0 ACABHN CCNC(=O)[C@@H](N)[C@H](C)CC 19483423 167248738 /nfs/dbraw/zinc/24/87/38/167248738.db2.gz JZAVLWNRYOVJON-RQJHMYQMSA-N 0 3 158.245 0.496 40 0 ACABHN CCNC(=O)[C@H](N)[C@@H](C)CC 19483421 167248885 /nfs/dbraw/zinc/24/88/85/167248885.db2.gz JZAVLWNRYOVJON-NKWVEPMBSA-N 0 3 158.245 0.496 40 0 ACABHN CCNC(=O)[C@H](N)CCSC 62725437 167249192 /nfs/dbraw/zinc/24/91/92/167249192.db2.gz YZQGVSFQPLMCPI-ZCFIWIBFSA-N 0 3 176.285 0.203 40 0 ACABHN CCNC(=O)[C@H](N)[C@H](C)CC 19483424 167249287 /nfs/dbraw/zinc/24/92/87/167249287.db2.gz JZAVLWNRYOVJON-RNFRBKRXSA-N 0 3 158.245 0.496 40 0 ACABHN CCNC(=O)[C@@H]1CCC[C@@H](C)N1 19422762 167249621 /nfs/dbraw/zinc/24/96/21/167249621.db2.gz QQCXTFFBRASOFU-SFYZADRCSA-N 0 3 170.256 0.653 40 0 ACABHN CCNC(=O)[C@@H](N)CCSC 40457817 167249664 /nfs/dbraw/zinc/24/96/64/167249664.db2.gz YZQGVSFQPLMCPI-LURJTMIESA-N 0 3 176.285 0.203 40 0 ACABHN CCNC(=O)[C@@H]1CCC[C@H](C)N1 19422766 167249852 /nfs/dbraw/zinc/24/98/52/167249852.db2.gz QQCXTFFBRASOFU-YUMQZZPRSA-N 0 3 170.256 0.653 40 0 ACABHN CCNC(=O)[C@@H](N)[C@@H](C)CC 19483419 167249972 /nfs/dbraw/zinc/24/99/72/167249972.db2.gz JZAVLWNRYOVJON-BQBZGAKWSA-N 0 3 158.245 0.496 40 0 ACABHN CCNC(=O)[C@H]1CCC[C@@H](C)N1 19422764 167251340 /nfs/dbraw/zinc/25/13/40/167251340.db2.gz QQCXTFFBRASOFU-HTQZYQBOSA-N 0 3 170.256 0.653 40 0 ACABHN CCNC(=O)[C@H]1CCC[C@H](C)N1 19422768 167252023 /nfs/dbraw/zinc/25/20/23/167252023.db2.gz QQCXTFFBRASOFU-JGVFFNPUSA-N 0 3 170.256 0.653 40 0 ACABHN CCNC(=O)c1ccccc1CN 40539266 167253531 /nfs/dbraw/zinc/25/35/31/167253531.db2.gz BUDJTRKCUNWARR-UHFFFAOYSA-N 0 3 178.235 0.895 40 0 ACABHN CCNCC(=O)C1CC1 168889986 167258831 /nfs/dbraw/zinc/25/88/31/167258831.db2.gz KGHHTWIJBBIRHY-UHFFFAOYSA-N 0 3 127.187 0.575 40 0 ACABHN CCNCc1cc(C)nn1C 41050849 167274465 /nfs/dbraw/zinc/27/44/65/167274465.db2.gz AOIYWSYFLSADJS-UHFFFAOYSA-N 0 3 153.229 0.838 40 0 ACABHN CCNCc1c(C)nn(C)c1F 256049915 167274977 /nfs/dbraw/zinc/27/49/77/167274977.db2.gz BYRVACRNPIDCBK-UHFFFAOYSA-N 0 3 171.219 0.977 40 0 ACABHN CCNCc1c(C)cnn1C 256051375 167275436 /nfs/dbraw/zinc/27/54/36/167275436.db2.gz IXFUFZBFBYAJAZ-UHFFFAOYSA-N 0 3 153.229 0.838 40 0 ACABHN CCNCc1cnc(NC)nc1 62717446 167276680 /nfs/dbraw/zinc/27/66/80/167276680.db2.gz MTOCUWSFKFORTQ-UHFFFAOYSA-N 0 3 166.228 0.628 40 0 ACABHN CCNCc1ccnn1C 36901024 167276771 /nfs/dbraw/zinc/27/67/71/167276771.db2.gz XXLUXAMTIAKIFY-UHFFFAOYSA-N 0 3 139.202 0.530 40 0 ACABHN CCNCc1cnn2c1OCCC2 217691740 167277106 /nfs/dbraw/zinc/27/71/06/167277106.db2.gz RDVAJRVKGGVGID-UHFFFAOYSA-N 0 3 181.239 0.775 40 0 ACABHN CCNCc1cnc(N)nc1 62717367 167277457 /nfs/dbraw/zinc/27/74/57/167277457.db2.gz HOZJDQPNNMIRPB-UHFFFAOYSA-N 0 3 152.201 0.168 40 0 ACABHN CCNCc1ccn(C)n1 70621381 167277656 /nfs/dbraw/zinc/27/76/56/167277656.db2.gz JAEGNPQVVDHAID-UHFFFAOYSA-N 0 3 139.202 0.530 40 0 ACABHN CCNCc1ccn(CCF)n1 95093823 167277683 /nfs/dbraw/zinc/27/76/83/167277683.db2.gz WFAKBCYOSVMVQW-UHFFFAOYSA-N 0 3 171.219 0.962 40 0 ACABHN CCNCc1cnccn1 34977664 167277872 /nfs/dbraw/zinc/27/78/72/167277872.db2.gz FPHBLTQIFQMUDE-UHFFFAOYSA-N 0 3 137.186 0.586 40 0 ACABHN CCN[C@@H](CO)c1cnn(C)c1 38120424 167287276 /nfs/dbraw/zinc/28/72/76/167287276.db2.gz VIJACUOTNFLMQA-QMMMGPOBSA-N 0 3 169.228 0.063 40 0 ACABHN CCN[C@H](CO)c1cnn(C)c1 38120425 167299092 /nfs/dbraw/zinc/29/90/92/167299092.db2.gz VIJACUOTNFLMQA-MRVPVSSYSA-N 0 3 169.228 0.063 40 0 ACABHN CCN1CCC[C@H](n2cc(N)nn2)C1 95097699 167209434 /nfs/dbraw/zinc/20/94/34/167209434.db2.gz ORKOWPGIWGXTPL-QMMMGPOBSA-N 0 3 195.270 0.517 40 0 ACABHN CCNc1ccncc1CN 166318477 167312991 /nfs/dbraw/zinc/31/29/91/167312991.db2.gz KPQASFQLOZLDBZ-UHFFFAOYSA-N 0 3 151.213 0.972 40 0 ACABHN CCNc1ncc(CNC)cn1 62717531 167314104 /nfs/dbraw/zinc/31/41/04/167314104.db2.gz CXBPXHSWWBJKTB-UHFFFAOYSA-N 0 3 166.228 0.628 40 0 ACABHN CCNc1ncccc1CN 41167133 167314466 /nfs/dbraw/zinc/31/44/66/167314466.db2.gz BGFLUXKQWIPVFZ-UHFFFAOYSA-N 0 3 151.213 0.972 40 0 ACABHN CCOC(=O)C12CCN(CC1)C2 34624038 167324024 /nfs/dbraw/zinc/32/40/24/167324024.db2.gz CPHZSWAWMNOQJI-UHFFFAOYSA-N 0 3 169.224 0.645 40 0 in-vitro ACABHN CCOC(=O)CC[C@H]1COCCN1 26898398 167332016 /nfs/dbraw/zinc/33/20/16/167332016.db2.gz DCRCNUFQCGVRGV-QMMMGPOBSA-N 0 3 187.239 0.318 40 0 ACABHN CCOC(=O)CC[C@@H]1COCCN1 2527113 167333873 /nfs/dbraw/zinc/33/38/73/167333873.db2.gz DCRCNUFQCGVRGV-MRVPVSSYSA-N 0 3 187.239 0.318 40 0 ACABHN CCOC(=O)C[C@@H]1CCN(C)C1 82046760 167337218 /nfs/dbraw/zinc/33/72/18/167337218.db2.gz WIWJFRTXGZCEFE-QMMMGPOBSA-N 0 3 171.240 0.891 40 0 ACABHN CCOC(=O)C[C@H]1CCN(C)C1 82046761 167337440 /nfs/dbraw/zinc/33/74/40/167337440.db2.gz WIWJFRTXGZCEFE-MRVPVSSYSA-N 0 3 171.240 0.891 40 0 ACABHN CCOC(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 44154428 167341229 /nfs/dbraw/zinc/34/12/29/167341229.db2.gz CLJCFUFTHUZDSW-DTWKUNHWSA-N 0 3 198.266 0.779 40 0 ACABHN CCOC(=O)NCCN(C)C 1697674 167342869 /nfs/dbraw/zinc/34/28/69/167342869.db2.gz IDBNYYFMPBBMPR-UHFFFAOYSA-N 0 3 160.217 0.294 40 0 ACABHN CCOC(=O)N1C[C@H]2CCN(C)[C@H]2C1 42684361 167343181 /nfs/dbraw/zinc/34/31/81/167343181.db2.gz CLJCFUFTHUZDSW-BDAKNGLRSA-N 0 3 198.266 0.779 40 0 ACABHN CCOC(=O)[N-][n+]1ccccc1 1715313 167345553 /nfs/dbraw/zinc/34/55/53/167345553.db2.gz KTTPWAJPBLIZPI-UHFFFAOYSA-O 0 3 167.188 0.674 40 0 ACABHN CCOC(=O)[C@@H](N)C(C)(C)N(C)C 72210588 167348455 /nfs/dbraw/zinc/34/84/55/167348455.db2.gz AYDYMGJLSZAWPG-SSDOTTSWSA-N 0 3 188.271 0.217 40 0 ACABHN CCOC(=O)C1C(=O)NCC1(C)C 95725466 167351140 /nfs/dbraw/zinc/35/11/40/167351140.db2.gz NLXAIUZFENMMEA-LURJTMIESA-N 0 3 185.223 0.322 40 0 ACABHN CCOC(=O)[C@@H]1CNCCCC1=O 26897119 167353221 /nfs/dbraw/zinc/35/32/21/167353221.db2.gz CLSQZCJRWMAVIL-SSDOTTSWSA-N 0 3 185.223 0.118 40 0 ACABHN CCOC(=O)C1CNCCCC1=O 26897119 167353222 /nfs/dbraw/zinc/35/32/22/167353222.db2.gz CLSQZCJRWMAVIL-SSDOTTSWSA-N 0 3 185.223 0.118 40 0 ACABHN CCOC(=O)C1C[C@H](C)CNC1=O 19770086 167353589 /nfs/dbraw/zinc/35/35/89/167353589.db2.gz MYTPYJOXYXVLKN-NKWVEPMBSA-N 0 3 185.223 0.322 40 0 ACABHN CCOC(=O)C1C[C@@H](C)CNC1=O 19770084 167354795 /nfs/dbraw/zinc/35/47/95/167354795.db2.gz MYTPYJOXYXVLKN-RNFRBKRXSA-N 0 3 185.223 0.322 40 0 ACABHN CCOC(=O)[C@H](N)C(C)(C)N(C)C 72210587 167358412 /nfs/dbraw/zinc/35/84/12/167358412.db2.gz AYDYMGJLSZAWPG-ZETCQYMHSA-N 0 3 188.271 0.217 40 0 ACABHN CCOC(=O)C1C(=O)NCC1(C)C 95725467 167360522 /nfs/dbraw/zinc/36/05/22/167360522.db2.gz NLXAIUZFENMMEA-ZCFIWIBFSA-N 0 3 185.223 0.322 40 0 ACABHN CCOC(=O)[C@H]1CNCCCC1=O 26897121 167363129 /nfs/dbraw/zinc/36/31/29/167363129.db2.gz CLSQZCJRWMAVIL-ZETCQYMHSA-N 0 3 185.223 0.118 40 0 ACABHN CCOC(=O)C1CNCCCC1=O 26897121 167363130 /nfs/dbraw/zinc/36/31/30/167363130.db2.gz CLSQZCJRWMAVIL-ZETCQYMHSA-N 0 3 185.223 0.118 40 0 ACABHN CCOC(=O)C1C[C@H](C)CNC1=O 19770087 167363331 /nfs/dbraw/zinc/36/33/31/167363331.db2.gz MYTPYJOXYXVLKN-BQBZGAKWSA-N 0 3 185.223 0.322 40 0 ACABHN CCOC(=O)C1C[C@@H](C)CNC1=O 19770085 167363845 /nfs/dbraw/zinc/36/38/45/167363845.db2.gz MYTPYJOXYXVLKN-RQJHMYQMSA-N 0 3 185.223 0.322 40 0 ACABHN CCOC(=O)c1c[nH]c(CN)c1C 1671397 167367309 /nfs/dbraw/zinc/36/73/09/167367309.db2.gz BKWLCXZZCCKWCT-UHFFFAOYSA-N 0 3 182.223 0.959 40 0 ACABHN CCOC(C)(CN)OCC 44249699 167378988 /nfs/dbraw/zinc/37/89/88/167378988.db2.gz UINLQSAHXLBLRS-UHFFFAOYSA-N 0 3 147.218 0.734 40 0 ACABHN CCOC1(OCC)C[C@H]1N 96509503 167380782 /nfs/dbraw/zinc/38/07/82/167380782.db2.gz AUBAHJOVNOHOEV-ZCFIWIBFSA-N 0 3 145.202 0.487 40 0 ACABHN CCOC1(OCC)C[C@@H]1N 96509502 167381134 /nfs/dbraw/zinc/38/11/34/167381134.db2.gz AUBAHJOVNOHOEV-LURJTMIESA-N 0 3 145.202 0.487 40 0 ACABHN CCOCCCNCc1ccnn1C 36901133 167384596 /nfs/dbraw/zinc/38/45/96/167384596.db2.gz WYVQLSORQCCLDY-UHFFFAOYSA-N 0 3 197.282 0.936 40 0 ACABHN CCOCCCNCc1cnn(C)c1 20075204 167386319 /nfs/dbraw/zinc/38/63/19/167386319.db2.gz WVAZJKQFGPTXHY-UHFFFAOYSA-N 0 3 197.282 0.936 40 0 ACABHN CCOCCCNCc1ccn(C)n1 112337195 167386497 /nfs/dbraw/zinc/38/64/97/167386497.db2.gz OXICCSSNIVGODJ-UHFFFAOYSA-N 0 3 197.282 0.936 40 0 ACABHN CCOCCNCc1cncnc1 54767281 167390356 /nfs/dbraw/zinc/39/03/56/167390356.db2.gz ALYAKCZXWQXLEK-UHFFFAOYSA-N 0 3 181.239 0.603 40 0 ACABHN CCOCCNc1ccncc1CN 217525350 167390825 /nfs/dbraw/zinc/39/08/25/167390825.db2.gz FMMCRBCXDLKGSN-UHFFFAOYSA-N 0 3 195.266 0.989 40 0 ACABHN CCOCCNc1ncccc1CN 217525234 167391654 /nfs/dbraw/zinc/39/16/54/167391654.db2.gz REGPZAAUDKXMMW-UHFFFAOYSA-N 0 3 195.266 0.989 40 0 ACABHN CCOC[C@H]1CNCc2cnn(C)c21 306128465 167396499 /nfs/dbraw/zinc/39/64/99/167396499.db2.gz HAXQGLSYMBBMOO-SECBINFHSA-N 0 3 195.266 0.643 40 0 ACABHN CCOC[C@@H]1CNCc2ccnn2C1 103948434 167396638 /nfs/dbraw/zinc/39/66/38/167396638.db2.gz DFIMHBLRQYIAIF-SECBINFHSA-N 0 3 195.266 0.639 40 0 ACABHN CCOC[C@H]1CNCc2ccnn2C1 103948437 167396730 /nfs/dbraw/zinc/39/67/30/167396730.db2.gz DFIMHBLRQYIAIF-VIFPVBQESA-N 0 3 195.266 0.639 40 0 ACABHN CCOC[C@@H]1CNCc2cn(C)nc21 306130980 167397615 /nfs/dbraw/zinc/39/76/15/167397615.db2.gz JTZBCZKARYAFJM-VIFPVBQESA-N 0 3 195.266 0.643 40 0 ACABHN CCOC[C@@H]1CNCc2cnn(C)c21 306128466 167397628 /nfs/dbraw/zinc/39/76/28/167397628.db2.gz HAXQGLSYMBBMOO-VIFPVBQESA-N 0 3 195.266 0.643 40 0 ACABHN CCOC[C@@H]1CNCc2c1cnn2C 306141887 167397699 /nfs/dbraw/zinc/39/76/99/167397699.db2.gz WJBKXSMNPOQHKH-QMMMGPOBSA-N 0 3 195.266 0.643 40 0 ACABHN CCOC[C@H]1CNCc2cn(C)nc21 306130979 167397931 /nfs/dbraw/zinc/39/79/31/167397931.db2.gz JTZBCZKARYAFJM-SECBINFHSA-N 0 3 195.266 0.643 40 0 ACABHN CCOCc1ncn2c1CNCCC2 306126952 167398853 /nfs/dbraw/zinc/39/88/53/167398853.db2.gz FJWIWEMOTQHPNK-UHFFFAOYSA-N 0 3 195.266 0.913 40 0 ACABHN CCS(=O)(=O)[C@H](C)[C@@H](N)C1CC1 96524858 167433732 /nfs/dbraw/zinc/43/37/32/167433732.db2.gz GSHQCQRMKTXRHS-HTRCEHHLSA-N 0 3 191.296 0.547 40 0 ACABHN CC[C@H](C)[C@H](N)C(=O)NCCOC 11959271 167632310 /nfs/dbraw/zinc/63/23/10/167632310.db2.gz SGHHEAADMPCZKO-YUMQZZPRSA-N 0 3 188.271 0.122 40 0 ACABHN CC[C@H]([C@@H](N)C1CC1)S(C)(=O)=O 96524926 167673116 /nfs/dbraw/zinc/67/31/16/167673116.db2.gz DMIOCDDHDMUXTM-SFYZADRCSA-N 0 3 191.296 0.547 40 0 ACABHN CN(C)CCNc1ncc(N)cn1 40455238 167838313 /nfs/dbraw/zinc/83/83/13/167838313.db2.gz MHPKCVHJGBUUSE-UHFFFAOYSA-N 0 3 181.243 0.032 40 0 in-vitro ACABHN CN(C)CCSc1nncn1C 5749031 167838866 /nfs/dbraw/zinc/83/88/66/167838866.db2.gz SJMOWXWVQADMLQ-UHFFFAOYSA-N 0 3 186.284 0.469 40 0 ACABHN CN(Cc1ccco1)C(=O)CN 35122320 167889693 /nfs/dbraw/zinc/88/96/93/167889693.db2.gz SXJHIERKLJXLOP-UHFFFAOYSA-N 0 3 168.196 0.197 40 0 ACABHN CNC(=O)c1conc1[C@H]1CCCN1 72208421 167976933 /nfs/dbraw/zinc/97/69/33/167976933.db2.gz XZSOWVOEVZLYNR-SSDOTTSWSA-N 0 3 195.222 0.459 40 0 ACABHN CNC[C@@H]1CC(C)=NO1 35655720 168006500 /nfs/dbraw/zinc/00/65/00/168006500.db2.gz AVJFZKUQSAFBHU-LURJTMIESA-N 0 3 128.175 0.371 40 0 ACABHN CNC[C@H]1CC(C)=NO1 35655721 168012084 /nfs/dbraw/zinc/01/20/84/168012084.db2.gz AVJFZKUQSAFBHU-ZCFIWIBFSA-N 0 3 128.175 0.371 40 0 ACABHN CNCc1cc2c(cn1)OCCO2 242390225 168016136 /nfs/dbraw/zinc/01/61/36/168016136.db2.gz AFOCDDKAUIZOKH-UHFFFAOYSA-N 0 3 180.207 0.572 40 0 ACABHN CNCc1cc(-c2cnn(C)c2)no1 35655518 168016284 /nfs/dbraw/zinc/01/62/84/168016284.db2.gz OPUITZXFZANUKK-UHFFFAOYSA-N 0 3 192.222 0.795 40 0 ACABHN CNCc1ccc(OC)nn1 51523725 168017802 /nfs/dbraw/zinc/01/78/02/168017802.db2.gz AXNWSEUPMZVCJZ-UHFFFAOYSA-N 0 3 153.185 0.205 40 0 ACABHN CNCc1ccc(Cl)nn1 79438420 168018982 /nfs/dbraw/zinc/01/89/82/168018982.db2.gz CJELPEWENZDCAJ-UHFFFAOYSA-N 0 3 157.604 0.849 40 0 ACABHN CNCc1ccnn1CCF 95098613 168019813 /nfs/dbraw/zinc/01/98/13/168019813.db2.gz HYCZZOQDTIVJAC-UHFFFAOYSA-N 0 3 157.192 0.572 40 0 ACABHN CNCc1ccn(CCF)n1 95093822 168020137 /nfs/dbraw/zinc/02/01/37/168020137.db2.gz VLVWNRSDZHJUFM-UHFFFAOYSA-N 0 3 157.192 0.572 40 0 ACABHN CNCc1cnc(SC)nc1 62717214 168020248 /nfs/dbraw/zinc/02/02/48/168020248.db2.gz HZKBGNQKEOQDKM-UHFFFAOYSA-N 0 3 169.253 0.918 40 0 ACABHN CNCc1cnc(C)o1 36533195 168020283 /nfs/dbraw/zinc/02/02/83/168020283.db2.gz GWMYKNYCYVXKIX-UHFFFAOYSA-N 0 3 126.159 0.702 40 0 ACABHN CNCc1cnc(N2CCCC2)nc1 48326689 168020391 /nfs/dbraw/zinc/02/03/91/168020391.db2.gz FVLYAUBTELUMHT-UHFFFAOYSA-N 0 3 192.266 0.796 40 0 ACABHN CNCc1ccnn1CC(F)F 72209733 168020546 /nfs/dbraw/zinc/02/05/46/168020546.db2.gz UUIDBANQLJVLQA-UHFFFAOYSA-N 0 3 175.182 0.868 40 0 ACABHN CNCc1ccn(CC(F)F)n1 72209725 168020551 /nfs/dbraw/zinc/02/05/51/168020551.db2.gz BPXNUNWKTBXNEG-UHFFFAOYSA-N 0 3 175.182 0.868 40 0 ACABHN CNCc1ccnn1C(F)F 72209729 168020794 /nfs/dbraw/zinc/02/07/94/168020794.db2.gz WLIOALRIKMUXBK-UHFFFAOYSA-N 0 3 161.155 0.998 40 0 ACABHN CNCc1cccn(C)c1=O 82662649 168021062 /nfs/dbraw/zinc/02/10/62/168021062.db2.gz ZNHAFUOBTPUEQZ-UHFFFAOYSA-N 0 3 152.197 0.105 40 0 ACABHN CNCc1nc(C)c(C)[nH]1 34751638 168022831 /nfs/dbraw/zinc/02/28/31/168022831.db2.gz GLMQEMJSLCPLCE-UHFFFAOYSA-N 0 3 139.202 0.746 40 0 ACABHN CNCc1nc2cnccc2n1C 84132298 168023105 /nfs/dbraw/zinc/02/31/05/168023105.db2.gz OEUVECBJPRWMGN-UHFFFAOYSA-N 0 3 176.223 0.688 40 0 ACABHN CNCc1cnoc1C 42355746 168023252 /nfs/dbraw/zinc/02/32/52/168023252.db2.gz LNIXMZWMEXUTEL-UHFFFAOYSA-N 0 3 126.159 0.702 40 0 ACABHN CNCc1cnco1 20417891 168023854 /nfs/dbraw/zinc/02/38/54/168023854.db2.gz IATYYKPVJFWQTA-UHFFFAOYSA-N 0 3 112.132 0.394 40 0 ACABHN CN[C@@H](C)c1cnccn1 37469100 168034683 /nfs/dbraw/zinc/03/46/83/168034683.db2.gz SRSAPHQSHGUVKN-LURJTMIESA-N 0 3 137.186 0.757 40 0 ACABHN CN[C@@H](CO)c1cccnc1 38121313 168036091 /nfs/dbraw/zinc/03/60/91/168036091.db2.gz PLCAPZHXWKSMIF-QMMMGPOBSA-N 0 3 152.197 0.334 40 0 ACABHN CN[C@@H](CO)c1cccc(OC)c1 38121289 168036175 /nfs/dbraw/zinc/03/61/75/168036175.db2.gz VPPCLAVPIKHYBY-JTQLQIEISA-N 0 3 181.235 0.948 40 0 ACABHN CN[C@@H](CO)c1ccncc1 70453185 168036808 /nfs/dbraw/zinc/03/68/08/168036808.db2.gz BOYHODGGPZBTAZ-QMMMGPOBSA-N 0 3 152.197 0.334 40 0 ACABHN CN[C@@H](CO)c1ccccc1OC 38121263 168037946 /nfs/dbraw/zinc/03/79/46/168037946.db2.gz UKPGTKBKTIVLOH-VIFPVBQESA-N 0 3 181.235 0.948 40 0 ACABHN CN[C@@H](Cc1ccccc1)C(N)=O 34211872 168038497 /nfs/dbraw/zinc/03/84/97/168038497.db2.gz PYRTVXRJEYPGJX-VIFPVBQESA-N 0 3 178.235 0.302 40 0 ACABHN CN[C@@H]1COC(C)(C)O1 79897165 168042846 /nfs/dbraw/zinc/04/28/46/168042846.db2.gz KSUOODHGNBDGGQ-YFKPBYRVSA-N 0 3 131.175 0.315 40 0 ACABHN CN[C@@H]1CCc2c1cnn2C 95098087 168043117 /nfs/dbraw/zinc/04/31/17/168043117.db2.gz TURIWXOKGPVDNI-SSDOTTSWSA-N 0 3 151.213 0.627 40 0 ACABHN CN[C@H](C)c1cnccn1 37469101 168052980 /nfs/dbraw/zinc/05/29/80/168052980.db2.gz SRSAPHQSHGUVKN-ZCFIWIBFSA-N 0 3 137.186 0.757 40 0 ACABHN CN[C@H](CO)c1ccncc1 70453186 168053152 /nfs/dbraw/zinc/05/31/52/168053152.db2.gz BOYHODGGPZBTAZ-MRVPVSSYSA-N 0 3 152.197 0.334 40 0 ACABHN CN[C@H](CO)c1cccnc1 38121314 168053382 /nfs/dbraw/zinc/05/33/82/168053382.db2.gz PLCAPZHXWKSMIF-MRVPVSSYSA-N 0 3 152.197 0.334 40 0 ACABHN CN[C@H](CO)c1ccccc1OC 38121264 168053810 /nfs/dbraw/zinc/05/38/10/168053810.db2.gz UKPGTKBKTIVLOH-SECBINFHSA-N 0 3 181.235 0.948 40 0 ACABHN CN[C@H](CO)c1cccc(OC)c1 38121290 168053974 /nfs/dbraw/zinc/05/39/74/168053974.db2.gz VPPCLAVPIKHYBY-SNVBAGLBSA-N 0 3 181.235 0.948 40 0 ACABHN CN[C@H]1CCc2c1cnn2C 95098088 168059292 /nfs/dbraw/zinc/05/92/92/168059292.db2.gz TURIWXOKGPVDNI-ZETCQYMHSA-N 0 3 151.213 0.627 40 0 ACABHN CN[C@H]1COC(C)(C)O1 79897157 168059608 /nfs/dbraw/zinc/05/96/08/168059608.db2.gz KSUOODHGNBDGGQ-RXMQYKEDSA-N 0 3 131.175 0.315 40 0 ACABHN CNc1cc(C)nc(N)n1 38803849 168064975 /nfs/dbraw/zinc/06/49/75/168064975.db2.gz VJTHYSGPOMYLNH-UHFFFAOYSA-N 0 3 138.174 0.409 40 0 ACABHN CNc1ccnc([C@@H]2CCCN2)n1 72343756 168067923 /nfs/dbraw/zinc/06/79/23/168067923.db2.gz NLMOAYVHCIBRDR-ZETCQYMHSA-N 0 3 178.239 0.943 40 0 ACABHN CNc1cccc(N)n1 72230859 168068852 /nfs/dbraw/zinc/06/88/52/168068852.db2.gz GEBXBSQVHUADFD-UHFFFAOYSA-N 0 3 123.159 0.706 40 0 ACABHN CNc1ccnc([C@H]2CCCN2)n1 72343757 168069311 /nfs/dbraw/zinc/06/93/11/168069311.db2.gz NLMOAYVHCIBRDR-SSDOTTSWSA-N 0 3 178.239 0.943 40 0 ACABHN CNc1cncn1C 104393286 168070249 /nfs/dbraw/zinc/07/02/49/168070249.db2.gz JQZPHNUZEVAIJA-UHFFFAOYSA-N 0 3 111.148 0.462 40 0 ACABHN CNc1ncc(CNCCOC)cn1 62717466 168071460 /nfs/dbraw/zinc/07/14/60/168071460.db2.gz FKADQZZRNAQHSL-UHFFFAOYSA-N 0 3 196.254 0.254 40 0 ACABHN CNc1ncc(CNC2CC2)cn1 62717464 168071557 /nfs/dbraw/zinc/07/15/57/168071557.db2.gz FSRKZOUEKZSDLV-UHFFFAOYSA-N 0 3 178.239 0.770 40 0 ACABHN CNc1nc(NC)nc(N(C)C)n1 1708611 168072591 /nfs/dbraw/zinc/07/25/91/168072591.db2.gz SXPIROLPYODZEU-UHFFFAOYSA-N 0 3 182.231 0.021 40 0 ACABHN COC(=O)C12CCN(CC1)C2 3967 168082426 /nfs/dbraw/zinc/08/24/26/168082426.db2.gz NHXCMSNCBQRPFQ-UHFFFAOYSA-N 0 3 155.197 0.255 40 0 ACABHN COC(=O)C1=C[C@H](C)CNC1 34265217 168083546 /nfs/dbraw/zinc/08/35/46/168083546.db2.gz ALKVEFYGFZOLIB-LURJTMIESA-N 0 3 155.197 0.325 40 0 ACABHN COC(=O)C1=C[C@@H](C)CNC1 34265218 168083581 /nfs/dbraw/zinc/08/35/81/168083581.db2.gz ALKVEFYGFZOLIB-ZCFIWIBFSA-N 0 3 155.197 0.325 40 0 ACABHN COC(=O)C[C@@]1(O)CN2CCC1CC2 21987016 168094682 /nfs/dbraw/zinc/09/46/82/168094682.db2.gz YKBWECLSUPRXOG-SNVBAGLBSA-N 0 3 199.250 0.006 40 0 ACABHN COC(=O)C[C@@H](CN(C)C)OC 1671841 168095233 /nfs/dbraw/zinc/09/52/33/168095233.db2.gz MHOIPGZDIYDOGZ-ZETCQYMHSA-N 0 3 175.228 0.126 40 0 ACABHN COC(=O)C[C@@H]1CNC(C)(C)CO1 26896691 168095740 /nfs/dbraw/zinc/09/57/40/168095740.db2.gz DYUSOCVVNYMALB-SSDOTTSWSA-N 0 3 187.239 0.317 40 0 ACABHN COC(=O)C[C@H](CN(C)C)OC 2042473 168096024 /nfs/dbraw/zinc/09/60/24/168096024.db2.gz MHOIPGZDIYDOGZ-SSDOTTSWSA-N 0 3 175.228 0.126 40 0 ACABHN COC(=O)C[C@H]1CNC(C)(C)CO1 2391754 168097129 /nfs/dbraw/zinc/09/71/29/168097129.db2.gz DYUSOCVVNYMALB-ZETCQYMHSA-N 0 3 187.239 0.317 40 0 ACABHN COC(=O)C[C@]1(O)CN2CCC1CC2 21987017 168097357 /nfs/dbraw/zinc/09/73/57/168097357.db2.gz YKBWECLSUPRXOG-JTQLQIEISA-N 0 3 199.250 0.006 40 0 ACABHN COC(=O)N1C[C@@H]2C[C@H]3CCN3[C@H]2C1 257197832 168100236 /nfs/dbraw/zinc/10/02/36/168100236.db2.gz KHHHFVVBIGALHF-YIZRAAEISA-N 0 3 196.250 0.531 40 0 ACABHN COC(=O)N1C[C@@H]2C[C@H]3CCN3[C@@H]2C1 257197830 168100407 /nfs/dbraw/zinc/10/04/07/168100407.db2.gz KHHHFVVBIGALHF-DJLDLDEBSA-N 0 3 196.250 0.531 40 0 ACABHN COC(=O)N1C[C@@H]2C[C@@H]3CCN3[C@@H]2C1 257197831 168101001 /nfs/dbraw/zinc/10/10/01/168101001.db2.gz KHHHFVVBIGALHF-XHNCKOQMSA-N 0 3 196.250 0.531 40 0 ACABHN COC(=O)N1C[C@@H]2C[C@@H]3CCN3[C@H]2C1 257197829 168101220 /nfs/dbraw/zinc/10/12/20/168101220.db2.gz KHHHFVVBIGALHF-CIUDSAMLSA-N 0 3 196.250 0.531 40 0 ACABHN COC(=O)Nc1ccc(CN)nc1 199824121 168104202 /nfs/dbraw/zinc/10/42/02/168104202.db2.gz WTJJQBDYQMFPNG-UHFFFAOYSA-N 0 3 181.195 0.719 40 0 ACABHN COC(=O)[C@@H](O)[C@@H](N)c1ccccc1 34382953 168109129 /nfs/dbraw/zinc/10/91/29/168109129.db2.gz WZPZWAQKLOPJEL-IUCAKERBSA-N 0 3 195.218 0.220 40 0 ACABHN COC(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C 26894810 168109831 /nfs/dbraw/zinc/10/98/31/168109831.db2.gz WXEMSGQRTGSYOG-OOZYFLPDSA-N 0 3 197.234 0.211 40 0 ACABHN COC(=O)[C@@H]1C(=O)C[C@@H]2CC[C@H]1N2C 26894810 168109834 /nfs/dbraw/zinc/10/98/34/168109834.db2.gz WXEMSGQRTGSYOG-OOZYFLPDSA-N 0 3 197.234 0.211 40 0 ACABHN COC(=O)[C@@H]1CN2CCC[C@H]2CO1 238850470 168111178 /nfs/dbraw/zinc/11/11/78/168111178.db2.gz BTQWSGIBAROLHY-YUMQZZPRSA-N 0 3 185.223 0.023 40 0 ACABHN COC(=O)[C@@H]1CN2CC[C@@H]1C2 3780438 168111877 /nfs/dbraw/zinc/11/18/77/168111877.db2.gz LVBCACDXSOCLCG-RNFRBKRXSA-N 0 3 155.197 0.111 40 0 ACABHN COC(=O)[C@@H]1C[C@H]2CC(=O)C[C@@H](C1)N2 265540763 168113780 /nfs/dbraw/zinc/11/37/80/168113780.db2.gz SNKPKPDVRHEYCW-RNLVFQAGSA-N 0 3 197.234 0.259 40 0 ACABHN COC(=O)[C@@H]1[C@@H]2CCCN[C@@H]21 82406708 168113854 /nfs/dbraw/zinc/11/38/54/168113854.db2.gz UZUQEDOJHUVIDO-XVMARJQXSA-N 0 3 155.197 0.157 40 0 ACABHN COC(=O)[C@H]1C[C@H]2CC(=O)C[C@@H](C1)N2 265540766 168123213 /nfs/dbraw/zinc/12/32/13/168123213.db2.gz SNKPKPDVRHEYCW-WHUPJOBBSA-N 0 3 197.234 0.259 40 0 ACABHN COC(=O)c1ccc[nH]c1=NN 79438389 168134705 /nfs/dbraw/zinc/13/47/05/168134705.db2.gz KFYDOXWHUCIOKW-UHFFFAOYSA-N 0 3 167.168 0.154 40 0 ACABHN COC(=O)c1cnccc1CN 95933598 168135651 /nfs/dbraw/zinc/13/56/51/168135651.db2.gz CXWHIGAMXZYKTC-UHFFFAOYSA-N 0 3 166.180 0.327 40 0 ACABHN COC(=O)c1cnc2c(c1)CNCC2 95635303 168136378 /nfs/dbraw/zinc/13/63/78/168136378.db2.gz RHAYKLMVCWCFAW-UHFFFAOYSA-N 0 3 192.218 0.514 40 0 in-vitro ACABHN COC(=O)c1ncccc1CN 98179840 168137241 /nfs/dbraw/zinc/13/72/41/168137241.db2.gz RXDAIZBHOROSTB-UHFFFAOYSA-N 0 3 166.180 0.327 40 0 ACABHN COC1(OC)CCNC[C@H]1F 39089012 168143323 /nfs/dbraw/zinc/14/33/23/168143323.db2.gz IYXSMDOXDOXMLI-ZCFIWIBFSA-N 0 3 163.192 0.307 40 0 ACABHN COC1(CO)CCN(C)CC1 43220628 168143491 /nfs/dbraw/zinc/14/34/91/168143491.db2.gz BEFRSOORJLKENY-UHFFFAOYSA-N 0 3 159.229 0.090 40 0 in-vitro ACABHN COC1(N)CC1 34446369 168143934 /nfs/dbraw/zinc/14/39/34/168143934.db2.gz WTLDDMZDICPROB-UHFFFAOYSA-N 0 3 87.122 0.082 40 0 ACABHN COC1(OC)CCNC[C@@H]1F 39089011 168143986 /nfs/dbraw/zinc/14/39/86/168143986.db2.gz IYXSMDOXDOXMLI-LURJTMIESA-N 0 3 163.192 0.307 40 0 ACABHN COC1CCC(NC(=O)CN)CC1 79392023 168145647 /nfs/dbraw/zinc/14/56/47/168145647.db2.gz SGIBWRFAIDJXST-UHFFFAOYSA-N 0 3 186.255 0.019 40 0 ACABHN COC1CCN(CCO)CC1 35118737 168146482 /nfs/dbraw/zinc/14/64/82/168146482.db2.gz RRJKFKSUZAWGHA-UHFFFAOYSA-N 0 3 159.229 0.090 40 0 ACABHN COC1C[C@H]2COC[C@@H](C1)N2 96252494 168147132 /nfs/dbraw/zinc/14/71/32/168147132.db2.gz IMHDLLOBIMXEJZ-DHBOJHSNSA-N 0 3 157.213 0.152 40 0 ACABHN COCCCC(=O)CNC(C)C 1685895 168153026 /nfs/dbraw/zinc/15/30/26/168153026.db2.gz SKSRXOICKMLQFY-UHFFFAOYSA-N 0 3 173.256 0.980 40 0 ACABHN COCCCNCc1ccn(C)n1 112337581 168155764 /nfs/dbraw/zinc/15/57/64/168155764.db2.gz NZXHFAZIRXQWRM-UHFFFAOYSA-N 0 3 183.255 0.546 40 0 ACABHN COCCCNCc1cc(C)nn1C 84243802 168156202 /nfs/dbraw/zinc/15/62/02/168156202.db2.gz FJKVIVOEGXKUGY-UHFFFAOYSA-N 0 3 197.282 0.855 40 0 ACABHN COCCCNCc1cn(C)nc1C 122257488 168156261 /nfs/dbraw/zinc/15/62/61/168156261.db2.gz SHRYJXHJPPVWIN-UHFFFAOYSA-N 0 3 197.282 0.855 40 0 ACABHN COCCCNCc1ccnn1C 36901235 168156276 /nfs/dbraw/zinc/15/62/76/168156276.db2.gz AMFWAGLGWCZNLU-UHFFFAOYSA-N 0 3 183.255 0.546 40 0 ACABHN COCCCNCc1c(C)cnn1C 256054366 168156732 /nfs/dbraw/zinc/15/67/32/168156732.db2.gz WAARWXSYFRNUBK-UHFFFAOYSA-N 0 3 197.282 0.855 40 0 ACABHN COCCCNCc1cncnc1 54767114 168157002 /nfs/dbraw/zinc/15/70/02/168157002.db2.gz MIPJYLPTJOIUJK-UHFFFAOYSA-N 0 3 181.239 0.603 40 0 ACABHN COCCCNCc1cnc(N)nc1 62717404 168157016 /nfs/dbraw/zinc/15/70/16/168157016.db2.gz MLOSCSRLWYQOPV-UHFFFAOYSA-N 0 3 196.254 0.185 40 0 ACABHN COCCCNCc1cnn(C)c1 20142829 168157027 /nfs/dbraw/zinc/15/70/27/168157027.db2.gz NPXQEAAOFVXGIS-UHFFFAOYSA-N 0 3 183.255 0.546 40 0 ACABHN COCCCNCc1cnn(C)c1C 86551885 168157164 /nfs/dbraw/zinc/15/71/64/168157164.db2.gz BRNAELZLSQPMPZ-UHFFFAOYSA-N 0 3 197.282 0.855 40 0 ACABHN COCCCn1cccc1CN 85581498 168157843 /nfs/dbraw/zinc/15/78/43/168157843.db2.gz AIIJGMCCGDZPCG-UHFFFAOYSA-N 0 3 168.240 0.983 40 0 ACABHN COCCN1CC[C@@H](N)[C@@H](F)C1 242701910 168163085 /nfs/dbraw/zinc/16/30/85/168163085.db2.gz WRGAGXKXGAGBPZ-JGVFFNPUSA-N 0 3 176.235 0.004 40 0 ACABHN COCCN1CC[C@H](N)[C@@H](F)C1 242701912 168163212 /nfs/dbraw/zinc/16/32/12/168163212.db2.gz WRGAGXKXGAGBPZ-YUMQZZPRSA-N 0 3 176.235 0.004 40 0 ACABHN COCCN1CC[C@]2(CCCO2)C1 96051032 168163499 /nfs/dbraw/zinc/16/34/99/168163499.db2.gz LDGQWOYYJVJKNQ-SNVBAGLBSA-N 0 3 185.267 0.888 40 0 ACABHN COCCN1CC[C@H](N)[C@H](F)C1 242701911 168163511 /nfs/dbraw/zinc/16/35/11/168163511.db2.gz WRGAGXKXGAGBPZ-SFYZADRCSA-N 0 3 176.235 0.004 40 0 ACABHN COCCN1CC[C@@]2(CCCO2)C1 96051033 168164916 /nfs/dbraw/zinc/16/49/16/168164916.db2.gz LDGQWOYYJVJKNQ-JTQLQIEISA-N 0 3 185.267 0.888 40 0 ACABHN COCCN1CC[C@@H](N)[C@H](F)C1 242701909 168164962 /nfs/dbraw/zinc/16/49/62/168164962.db2.gz WRGAGXKXGAGBPZ-HTQZYQBOSA-N 0 3 176.235 0.004 40 0 ACABHN COCCNCc1c(C)cnn1C 256055146 168166651 /nfs/dbraw/zinc/16/66/51/168166651.db2.gz ZJPMXYPINQBFGN-UHFFFAOYSA-N 0 3 183.255 0.465 40 0 ACABHN COCCNCc1ccc[nH]1 45205819 168167215 /nfs/dbraw/zinc/16/72/15/168167215.db2.gz PCHDCWBNEFXQDG-UHFFFAOYSA-N 0 3 154.213 0.751 40 0 ACABHN COCCNCc1cn(C)nc1C 11920324 168167300 /nfs/dbraw/zinc/16/73/00/168167300.db2.gz LDKHTUQSNJBXJI-UHFFFAOYSA-N 0 3 183.255 0.465 40 0 ACABHN COCCNCc1cc(C)nn1C 53292997 168168709 /nfs/dbraw/zinc/16/87/09/168168709.db2.gz BQLWBQVBNISFMU-UHFFFAOYSA-N 0 3 183.255 0.465 40 0 ACABHN COCCNCc1cnn(C)c1C 11920330 168168781 /nfs/dbraw/zinc/16/87/81/168168781.db2.gz KOJHFFOSJJUTLD-UHFFFAOYSA-N 0 3 183.255 0.465 40 0 ACABHN COCCN[C@@H](C)c1cnn(C)c1 44494245 168168860 /nfs/dbraw/zinc/16/88/60/168168860.db2.gz AMHNISKOADLRLO-QMMMGPOBSA-N 0 3 183.255 0.717 40 0 ACABHN COCCN[C@H](C)c1cnn(C)c1 44494246 168168873 /nfs/dbraw/zinc/16/88/73/168168873.db2.gz AMHNISKOADLRLO-MRVPVSSYSA-N 0 3 183.255 0.717 40 0 ACABHN COCCOCCN(C)C 5509036 168169434 /nfs/dbraw/zinc/16/94/34/168169434.db2.gz QMLHYLGVIZZSLC-UHFFFAOYSA-N 0 3 147.218 0.211 40 0 ACABHN COCCNc1ccncc1CN 166385338 168169781 /nfs/dbraw/zinc/16/97/81/168169781.db2.gz DTTPJQYJSZUMAN-UHFFFAOYSA-N 0 3 181.239 0.599 40 0 ACABHN COCCOCCOCCN(C)C 16163159 168170596 /nfs/dbraw/zinc/17/05/96/168170596.db2.gz XHCGCZYMCPXITD-UHFFFAOYSA-N 0 3 191.271 0.228 40 0 ACABHN COCCn1c(C)ccc1CN 223746392 168176170 /nfs/dbraw/zinc/17/61/70/168176170.db2.gz FMWRTMCYZJEJPO-UHFFFAOYSA-N 0 3 168.240 0.902 40 0 ACABHN COCCn1cc(C2(N)CC2)cn1 96509178 168176277 /nfs/dbraw/zinc/17/62/77/168176277.db2.gz IQODGUSKKZOLTD-UHFFFAOYSA-N 0 3 181.239 0.477 40 0 ACABHN COCCn1cccc1CN 85581367 168176930 /nfs/dbraw/zinc/17/69/30/168176930.db2.gz DPZVFVXGOGXTBE-UHFFFAOYSA-N 0 3 154.213 0.593 40 0 ACABHN COCCn1ccc([C@@H](C)N)n1 96524127 168177204 /nfs/dbraw/zinc/17/72/04/168177204.db2.gz NNENHHRKQQORBS-SSDOTTSWSA-N 0 3 169.228 0.549 40 0 ACABHN COCCn1ccc(C)c(CN)c1=O 96524321 168177246 /nfs/dbraw/zinc/17/72/46/168177246.db2.gz TXEKLJIPLOVGSG-UHFFFAOYSA-N 0 3 196.250 0.262 40 0 ACABHN COCCn1ccc([C@H](C)N)n1 96524126 168177860 /nfs/dbraw/zinc/17/78/60/168177860.db2.gz NNENHHRKQQORBS-ZETCQYMHSA-N 0 3 169.228 0.549 40 0 ACABHN COC[C@@H](C)NCc1cncnc1 54766879 168181607 /nfs/dbraw/zinc/18/16/07/168181607.db2.gz IQVUJTOQHBHRDL-MRVPVSSYSA-N 0 3 181.239 0.601 40 0 ACABHN COC[C@@H](N)c1cccnc1 49672257 168182759 /nfs/dbraw/zinc/18/27/59/168182759.db2.gz CKAQBXVZWWQMOE-MRVPVSSYSA-N 0 3 152.197 0.728 40 0 ACABHN COC[C@@H](N)[C@@H](O)c1ccccc1 409382 168182763 /nfs/dbraw/zinc/18/27/63/168182763.db2.gz SNTCCWUWWYWRLN-ZJUUUORDSA-N 0 3 181.235 0.694 40 0 ACABHN COC[C@@H](O)CNCc1ccccc1 26897422 168183361 /nfs/dbraw/zinc/18/33/61/168183361.db2.gz RGOHKJXNUBPFJD-NSHDSACASA-N 0 3 195.262 0.784 40 0 ACABHN COC[C@@H](N)[C@H](O)c1ccccc1 409380 168183929 /nfs/dbraw/zinc/18/39/29/168183929.db2.gz SNTCCWUWWYWRLN-NXEZZACHSA-N 0 3 181.235 0.694 40 0 ACABHN COC[C@@H]1CNCc2ccnn2C1 105475565 168184752 /nfs/dbraw/zinc/18/47/52/168184752.db2.gz BTKZRGIGMQPSQD-MRVPVSSYSA-N 0 3 181.239 0.249 40 0 ACABHN COC[C@@H]1CNCc2nccn2C1 107492381 168185340 /nfs/dbraw/zinc/18/53/40/168185340.db2.gz WMVKGATVSVFMMT-MRVPVSSYSA-N 0 3 181.239 0.249 40 0 ACABHN COC[C@@H]1CNCc2cn(C)nc21 306127534 168185556 /nfs/dbraw/zinc/18/55/56/168185556.db2.gz GAVVNGDSFZNJHB-QMMMGPOBSA-N 0 3 181.239 0.253 40 0 ACABHN COC[C@H](C)NCc1cncnc1 54766878 168189352 /nfs/dbraw/zinc/18/93/52/168189352.db2.gz IQVUJTOQHBHRDL-QMMMGPOBSA-N 0 3 181.239 0.601 40 0 ACABHN COC[C@H](N)[C@H](O)c1ccccc1 409379 168190757 /nfs/dbraw/zinc/19/07/57/168190757.db2.gz SNTCCWUWWYWRLN-VHSXEESVSA-N 0 3 181.235 0.694 40 0 ACABHN COC[C@H](O)CNCc1ccccc1 26897424 168190899 /nfs/dbraw/zinc/19/08/99/168190899.db2.gz RGOHKJXNUBPFJD-LLVKDONJSA-N 0 3 195.262 0.784 40 0 ACABHN COC[C@H](N)c1cccnc1 49672256 168191226 /nfs/dbraw/zinc/19/12/26/168191226.db2.gz CKAQBXVZWWQMOE-QMMMGPOBSA-N 0 3 152.197 0.728 40 0 ACABHN COCc1cc(C)[nH]c(=O)c1CN 20442980 168193250 /nfs/dbraw/zinc/19/32/50/168193250.db2.gz AEANTDNERWAHPN-UHFFFAOYSA-N 0 3 182.223 0.288 40 0 ACABHN COC[C@H]1CNCc2cn(C)nc21 306127533 168193286 /nfs/dbraw/zinc/19/32/86/168193286.db2.gz GAVVNGDSFZNJHB-MRVPVSSYSA-N 0 3 181.239 0.253 40 0 ACABHN COC[C@H]1CNCc2ccnn2C1 105475567 168193534 /nfs/dbraw/zinc/19/35/34/168193534.db2.gz BTKZRGIGMQPSQD-QMMMGPOBSA-N 0 3 181.239 0.249 40 0 ACABHN COC[C@H]1CNCc2nccn2C1 107492384 168193735 /nfs/dbraw/zinc/19/37/35/168193735.db2.gz WMVKGATVSVFMMT-QMMMGPOBSA-N 0 3 181.239 0.249 40 0 ACABHN COCc1nnc([C@@H]([NH3+])C(C)C)[n-]1 95534750 168195888 /nfs/dbraw/zinc/19/58/88/168195888.db2.gz VDGZZWOEGABSMU-ZETCQYMHSA-N 0 3 184.243 0.607 40 0 ACABHN COCc1n[n-]c([C@@H]([NH3+])C(C)C)n1 95534750 168195889 /nfs/dbraw/zinc/19/58/89/168195889.db2.gz VDGZZWOEGABSMU-ZETCQYMHSA-N 0 3 184.243 0.607 40 0 ACABHN COCc1[nH]nc2c1CNC2 306126679 168196593 /nfs/dbraw/zinc/19/65/93/168196593.db2.gz FBTZLFREYQZTGS-UHFFFAOYSA-N 0 3 153.185 0.159 40 0 ACABHN COCc1nnc([C@H]([NH3+])C(C)C)[n-]1 95534751 168196969 /nfs/dbraw/zinc/19/69/69/168196969.db2.gz VDGZZWOEGABSMU-SSDOTTSWSA-N 0 3 184.243 0.607 40 0 ACABHN COCc1n[n-]c([C@H]([NH3+])C(C)C)n1 95534751 168196971 /nfs/dbraw/zinc/19/69/71/168196971.db2.gz VDGZZWOEGABSMU-SSDOTTSWSA-N 0 3 184.243 0.607 40 0 ACABHN CO[C@@H](CN)c1ccco1 43336581 168203873 /nfs/dbraw/zinc/20/38/73/168203873.db2.gz WNWRQLNLIRNVFJ-ZETCQYMHSA-N 0 3 141.170 0.926 40 0 ACABHN CO[C@@H](CN)c1cnn(C)c1 43233120 168204048 /nfs/dbraw/zinc/20/40/48/168204048.db2.gz GZNLDEAZSYCTCP-ZETCQYMHSA-N 0 3 155.201 0.066 40 0 ACABHN CO[C@@H](CNCCO)c1ccccc1 1702166 168204849 /nfs/dbraw/zinc/20/48/49/168204849.db2.gz JWPBMLDZJXAXIL-NSHDSACASA-N 0 3 195.262 0.956 40 0 ACABHN CO[C@@H]1CCCC[C@@H]1NCC(N)=O 37183980 168205554 /nfs/dbraw/zinc/20/55/54/168205554.db2.gz QRBKOPDLEIHDJB-JGVFFNPUSA-N 0 3 186.255 0.019 40 0 ACABHN CO[C@@H]1CCCC[C@H]1NCC(N)=O 37183982 168205724 /nfs/dbraw/zinc/20/57/24/168205724.db2.gz QRBKOPDLEIHDJB-HTQZYQBOSA-N 0 3 186.255 0.019 40 0 ACABHN CO[C@@H]1CCCN(CCO)C1 79391951 168206509 /nfs/dbraw/zinc/20/65/09/168206509.db2.gz ITSAIKUTLAJVEH-MRVPVSSYSA-N 0 3 159.229 0.090 40 0 ACABHN CO[C@@H]1CN[C@H](c2ncc[nH]2)C1 40637758 168210108 /nfs/dbraw/zinc/21/01/08/168210108.db2.gz ISPKAKJVQQMQMU-BQBZGAKWSA-N 0 3 167.212 0.459 40 0 ACABHN CO[C@@H]1CN[C@@H](c2ncc[nH]2)C1 40637756 168210180 /nfs/dbraw/zinc/21/01/80/168210180.db2.gz ISPKAKJVQQMQMU-NKWVEPMBSA-N 0 3 167.212 0.459 40 0 ACABHN CO[C@@H]1CN[C@H](c2nnc(C)[nH]2)C1 48630560 168210392 /nfs/dbraw/zinc/21/03/92/168210392.db2.gz HIGXKPGKAUHKNF-BQBZGAKWSA-N 0 3 182.227 0.163 40 0 ACABHN CO[C@@H]1C[NH2+][C@H](c2nnc(C)[n-]2)C1 48630560 168210394 /nfs/dbraw/zinc/21/03/94/168210394.db2.gz HIGXKPGKAUHKNF-BQBZGAKWSA-N 0 3 182.227 0.163 40 0 ACABHN CO[C@@H]1CN[C@@H](c2nnc(C)[nH]2)C1 48630561 168210832 /nfs/dbraw/zinc/21/08/32/168210832.db2.gz HIGXKPGKAUHKNF-NKWVEPMBSA-N 0 3 182.227 0.163 40 0 ACABHN CO[C@@H]1C[NH2+][C@@H](c2nnc(C)[n-]2)C1 48630561 168210833 /nfs/dbraw/zinc/21/08/33/168210833.db2.gz HIGXKPGKAUHKNF-NKWVEPMBSA-N 0 3 182.227 0.163 40 0 ACABHN CO[C@@H]1[C@@H](N)C1(C)C 96509581 168211140 /nfs/dbraw/zinc/21/11/40/168211140.db2.gz CNRNYTDDDOKUOC-RFZPGFLSSA-N 0 3 115.176 0.369 40 0 ACABHN CO[C@H](CNCCO)c1ccccc1 6403155 168213914 /nfs/dbraw/zinc/21/39/14/168213914.db2.gz JWPBMLDZJXAXIL-LLVKDONJSA-N 0 3 195.262 0.956 40 0 ACABHN CO[C@H](CN)c1cnn(C)c1 43233117 168213985 /nfs/dbraw/zinc/21/39/85/168213985.db2.gz GZNLDEAZSYCTCP-SSDOTTSWSA-N 0 3 155.201 0.066 40 0 ACABHN CO[C@H](CN)c1ccco1 43336582 168214012 /nfs/dbraw/zinc/21/40/12/168214012.db2.gz WNWRQLNLIRNVFJ-SSDOTTSWSA-N 0 3 141.170 0.926 40 0 ACABHN CO[C@H]1CCCN(CCO)C1 79391953 168214877 /nfs/dbraw/zinc/21/48/77/168214877.db2.gz ITSAIKUTLAJVEH-QMMMGPOBSA-N 0 3 159.229 0.090 40 0 ACABHN CO[C@H]1CCCC[C@@H]1NCC(N)=O 37183981 168215169 /nfs/dbraw/zinc/21/51/69/168215169.db2.gz QRBKOPDLEIHDJB-YUMQZZPRSA-N 0 3 186.255 0.019 40 0 ACABHN CO[C@H]1CCCC[C@H]1NCC(N)=O 37183983 168215354 /nfs/dbraw/zinc/21/53/54/168215354.db2.gz QRBKOPDLEIHDJB-SFYZADRCSA-N 0 3 186.255 0.019 40 0 ACABHN CO[C@H]1CN[C@@H](c2ncc[nH]2)C1 40637755 168218285 /nfs/dbraw/zinc/21/82/85/168218285.db2.gz ISPKAKJVQQMQMU-RNFRBKRXSA-N 0 3 167.212 0.459 40 0 ACABHN CO[C@H]1CN[C@@H](c2nnc(C)[nH]2)C1 48630563 168218331 /nfs/dbraw/zinc/21/83/31/168218331.db2.gz HIGXKPGKAUHKNF-RNFRBKRXSA-N 0 3 182.227 0.163 40 0 ACABHN CO[C@H]1C[NH2+][C@@H](c2nnc(C)[n-]2)C1 48630563 168218333 /nfs/dbraw/zinc/21/83/33/168218333.db2.gz HIGXKPGKAUHKNF-RNFRBKRXSA-N 0 3 182.227 0.163 40 0 ACABHN CO[C@H]1[C@@H](N)C1(C)C 96509579 168219931 /nfs/dbraw/zinc/21/99/31/168219931.db2.gz CNRNYTDDDOKUOC-UHNVWZDZSA-N 0 3 115.176 0.369 40 0 ACABHN CO[C@H]1[C@@H](N)C12CCOCC2 96509570 168219961 /nfs/dbraw/zinc/21/99/61/168219961.db2.gz VCEKTHRYBQROFG-RQJHMYQMSA-N 0 3 157.213 0.139 40 0 ACABHN CO[C@H]1[C@@H](N)C12CCCC2 96509594 168220130 /nfs/dbraw/zinc/22/01/30/168220130.db2.gz SQROBBBSWMJFNA-RQJHMYQMSA-N 0 3 141.214 0.903 40 0 ACABHN CO[C@H]1[C@H](N)C12CCOCC2 96509568 168221977 /nfs/dbraw/zinc/22/19/77/168221977.db2.gz VCEKTHRYBQROFG-BQBZGAKWSA-N 0 3 157.213 0.139 40 0 ACABHN CO[C@H]1[C@H](N)C1(C)C 96509580 168222398 /nfs/dbraw/zinc/22/23/98/168222398.db2.gz CNRNYTDDDOKUOC-WHFBIAKZSA-N 0 3 115.176 0.369 40 0 ACABHN CO[C@H]1[C@H](N)C12CCCC2 96509592 168222520 /nfs/dbraw/zinc/22/25/20/168222520.db2.gz SQROBBBSWMJFNA-BQBZGAKWSA-N 0 3 141.214 0.903 40 0 ACABHN COc1c(C)c(CN)nn1C 96509317 168224072 /nfs/dbraw/zinc/22/40/72/168224072.db2.gz GULNXJLDHOFZIY-UHFFFAOYSA-N 0 3 155.201 0.196 40 0 ACABHN COc1c([C@@H](C)N)cnn1C 82406696 168227378 /nfs/dbraw/zinc/22/73/78/168227378.db2.gz QNLXPTSSXBICCC-RXMQYKEDSA-N 0 3 155.201 0.448 40 0 ACABHN COc1c([C@H](C)N)cnn1C 82406695 168227894 /nfs/dbraw/zinc/22/78/94/168227894.db2.gz QNLXPTSSXBICCC-YFKPBYRVSA-N 0 3 155.201 0.448 40 0 ACABHN COc1cc(C)c(CN)cn1 72222973 168229985 /nfs/dbraw/zinc/22/99/85/168229985.db2.gz SANYGAKFFAFTLD-UHFFFAOYSA-N 0 3 152.197 0.857 40 0 ACABHN COc1cc(CNCCO)ccc1O 3847320 168234403 /nfs/dbraw/zinc/23/44/03/168234403.db2.gz QQWBHYBTBWZLBR-UHFFFAOYSA-N 0 3 197.234 0.483 40 0 ACABHN COc1cc(F)cc([C@@H](N)CO)c1 72197525 168235334 /nfs/dbraw/zinc/23/53/34/168235334.db2.gz NAZAQFAQNOECEK-VIFPVBQESA-N 0 3 185.198 0.826 40 0 ACABHN COc1cc(O)ccc1CN 83339569 168237743 /nfs/dbraw/zinc/23/77/43/168237743.db2.gz DNNJMMIMFXFRQA-UHFFFAOYSA-N 0 3 153.181 0.860 40 0 ACABHN COc1cc(N)ncc1N 71256020 168237878 /nfs/dbraw/zinc/23/78/78/168237878.db2.gz FEWOASIMZFVRTP-UHFFFAOYSA-N 0 3 139.158 0.255 40 0 ACABHN COc1cc(N)ncc1C 71791784 168237985 /nfs/dbraw/zinc/23/79/85/168237985.db2.gz ABXYTBBAJMXKTF-UHFFFAOYSA-N 0 3 138.170 0.981 40 0 in-vitro ACABHN COc1cc([C@@H](N)CO)ccc1F 72197519 168238737 /nfs/dbraw/zinc/23/87/37/168238737.db2.gz MQQGYNUSVXELEJ-QMMMGPOBSA-N 0 3 185.198 0.826 40 0 ACABHN COc1cc(OC)cc([C@H](N)CO)c1 34216754 168239241 /nfs/dbraw/zinc/23/92/41/168239241.db2.gz XWXNGXAJTYOQRJ-SNVBAGLBSA-N 0 3 197.234 0.696 40 0 ACABHN COc1cc2c(cn1)CCNC2 95642424 168240152 /nfs/dbraw/zinc/24/01/52/168240152.db2.gz GOKWWIAGEZAFQK-UHFFFAOYSA-N 0 3 164.208 0.736 40 0 in-vitro ACABHN COc1cc2c(cc1O)[C@@H](O)CNC2 24717929 168240257 /nfs/dbraw/zinc/24/02/57/168240257.db2.gz IGBWWNWDPNGXOJ-VIFPVBQESA-N 0 3 195.218 0.537 40 0 ACABHN COc1cc2c(cc1O)[C@H](O)CNC2 24717926 168241433 /nfs/dbraw/zinc/24/14/33/168241433.db2.gz IGBWWNWDPNGXOJ-SECBINFHSA-N 0 3 195.218 0.537 40 0 ACABHN COc1ccc(C(N)=NN)cc1OC 42013341 168244689 /nfs/dbraw/zinc/24/46/89/168244689.db2.gz ZIQGUXSQIQDBHU-UHFFFAOYSA-N 0 3 195.222 0.492 40 0 ACABHN COc1ccc(C2(O)CNC2)cc1 49808091 168247577 /nfs/dbraw/zinc/24/75/77/168247577.db2.gz ZDFQMXLENOVNIT-UHFFFAOYSA-N 0 3 179.219 0.486 40 0 ACABHN COc1ccc(CN)c(C)n1 72224015 168248621 /nfs/dbraw/zinc/24/86/21/168248621.db2.gz URQYGTHIUUUQPG-UHFFFAOYSA-N 0 3 152.197 0.857 40 0 ACABHN COc1ccc(CNCCO)cc1O 1704012 168250866 /nfs/dbraw/zinc/25/08/66/168250866.db2.gz SNYDCUIQYBAMQD-UHFFFAOYSA-N 0 3 197.234 0.483 40 0 ACABHN COc1ccc(C[C@@H](N)C(N)=O)cc1 1594214 168250890 /nfs/dbraw/zinc/25/08/90/168250890.db2.gz SMVSJSSXYMNJBS-SECBINFHSA-N 0 3 194.234 0.050 40 0 ACABHN COc1ccc(CNC(C)C)nn1 51523730 168251007 /nfs/dbraw/zinc/25/10/07/168251007.db2.gz WLVMPUFLPHWRCP-UHFFFAOYSA-N 0 3 181.239 0.983 40 0 ACABHN COc1ccc(CNC2CC2)nn1 51523732 168251129 /nfs/dbraw/zinc/25/11/29/168251129.db2.gz ZGVWTMBBARVDRU-UHFFFAOYSA-N 0 3 179.223 0.737 40 0 ACABHN COc1ccc(C[C@H](N)C(N)=O)cc1 6411244 168251770 /nfs/dbraw/zinc/25/17/70/168251770.db2.gz SMVSJSSXYMNJBS-VIFPVBQESA-N 0 3 194.234 0.050 40 0 ACABHN COc1ccc(F)c([C@H](N)CN)c1 44469725 168252837 /nfs/dbraw/zinc/25/28/37/168252837.db2.gz OUSIBFCFKKLHCM-SECBINFHSA-N 0 3 184.214 0.793 40 0 ACABHN COc1ccc(F)c([C@@H](N)CN)c1 44469729 168253383 /nfs/dbraw/zinc/25/33/83/168253383.db2.gz OUSIBFCFKKLHCM-VIFPVBQESA-N 0 3 184.214 0.793 40 0 ACABHN COc1ccc([C@@H](N)CN)c(F)c1 44470092 168257393 /nfs/dbraw/zinc/25/73/93/168257393.db2.gz ZQLHJHILMLAQAY-VIFPVBQESA-N 0 3 184.214 0.793 40 0 ACABHN COc1ccc([C@@H](CN)C(N)=O)cc1 242522464 168257757 /nfs/dbraw/zinc/25/77/57/168257757.db2.gz ITSTYJVYCSVVCD-SECBINFHSA-N 0 3 194.234 0.223 40 0 ACABHN COc1ccc([C@@H](N)CO)cc1OC 36949507 168258103 /nfs/dbraw/zinc/25/81/03/168258103.db2.gz JVZVUXBFNRPOAY-QMMMGPOBSA-N 0 3 197.234 0.696 40 0 ACABHN COc1ccc([C@H](N)CN)c(F)c1 44470089 168259022 /nfs/dbraw/zinc/25/90/22/168259022.db2.gz ZQLHJHILMLAQAY-SECBINFHSA-N 0 3 184.214 0.793 40 0 ACABHN COc1ccc([C@H](CN)C(N)=O)cc1 242522466 168259403 /nfs/dbraw/zinc/25/94/03/168259403.db2.gz ITSTYJVYCSVVCD-VIFPVBQESA-N 0 3 194.234 0.223 40 0 ACABHN COc1ccc([C@H](N)CO)cc1OC 34622471 168259988 /nfs/dbraw/zinc/25/99/88/168259988.db2.gz JVZVUXBFNRPOAY-MRVPVSSYSA-N 0 3 197.234 0.696 40 0 ACABHN COc1ccc2c(c1)CNC[C@H]2N 95535174 168261872 /nfs/dbraw/zinc/26/18/72/168261872.db2.gz UOYOLJPNZLLQOO-SNVBAGLBSA-N 0 3 178.235 0.798 40 0 ACABHN COc1ccc2c(c1)CNC[C@@H]2N 95535173 168262498 /nfs/dbraw/zinc/26/24/98/168262498.db2.gz UOYOLJPNZLLQOO-JTQLQIEISA-N 0 3 178.235 0.798 40 0 ACABHN COc1ccc2c(n1)CCNC2 84226708 168264538 /nfs/dbraw/zinc/26/45/38/168264538.db2.gz ZHZTZWVJINYMGW-UHFFFAOYSA-N 0 3 164.208 0.736 40 0 ACABHN COc1cccc(CNC(=O)CN)c1 37491240 168268705 /nfs/dbraw/zinc/26/87/05/168268705.db2.gz LZYWENKHBDMKTE-UHFFFAOYSA-N 0 3 194.234 0.270 40 0 ACABHN COc1cccc(CNCCO)c1 8494679 168269107 /nfs/dbraw/zinc/26/91/07/168269107.db2.gz BQOZTZUPCCMROE-UHFFFAOYSA-N 0 3 181.235 0.777 40 0 ACABHN COc1cccc([C@@H](N)CN)c1F 44471074 168270432 /nfs/dbraw/zinc/27/04/32/168270432.db2.gz QOBBVQIQLJJHIL-ZETCQYMHSA-N 0 3 184.214 0.793 40 0 ACABHN COc1cccc([C@@H](N)CO)c1OC 38124686 168270610 /nfs/dbraw/zinc/27/06/10/168270610.db2.gz GMSUFURUEUIACW-QMMMGPOBSA-N 0 3 197.234 0.696 40 0 ACABHN COc1cccc([C@@H](N)CN)c1OC 35677127 168271317 /nfs/dbraw/zinc/27/13/17/168271317.db2.gz SWCXHZPQTYARSH-QMMMGPOBSA-N 0 3 196.250 0.662 40 0 ACABHN COc1cccc(OC)c1[C@@H](N)CN 44469318 168271325 /nfs/dbraw/zinc/27/13/25/168271325.db2.gz OEFZNWLHWVRJJG-ZETCQYMHSA-N 0 3 196.250 0.662 40 0 ACABHN COc1cccc(OC)c1[C@H](N)CN 44469315 168271379 /nfs/dbraw/zinc/27/13/79/168271379.db2.gz OEFZNWLHWVRJJG-SSDOTTSWSA-N 0 3 196.250 0.662 40 0 ACABHN COc1cccc([C@@H](CN)C(N)=O)c1 242723253 168271563 /nfs/dbraw/zinc/27/15/63/168271563.db2.gz YJAOVHPSTXCEIS-SECBINFHSA-N 0 3 194.234 0.223 40 0 ACABHN COc1cccc([C@H](N)CN)c1OC 35677126 168272526 /nfs/dbraw/zinc/27/25/26/168272526.db2.gz SWCXHZPQTYARSH-MRVPVSSYSA-N 0 3 196.250 0.662 40 0 ACABHN COc1cccc([C@H](N)CO)c1OC 38124685 168272612 /nfs/dbraw/zinc/27/26/12/168272612.db2.gz GMSUFURUEUIACW-MRVPVSSYSA-N 0 3 197.234 0.696 40 0 ACABHN COc1cccc([C@H](CN)C(N)=O)c1 242723254 168272923 /nfs/dbraw/zinc/27/29/23/168272923.db2.gz YJAOVHPSTXCEIS-VIFPVBQESA-N 0 3 194.234 0.223 40 0 ACABHN COc1cccc([C@H](N)CO)n1 75085399 168272928 /nfs/dbraw/zinc/27/29/28/168272928.db2.gz SSDSJKZZMWPWHQ-ZCFIWIBFSA-N 0 3 168.196 0.082 40 0 ACABHN COc1cccc([C@H](N)CN)c1F 44471071 168273056 /nfs/dbraw/zinc/27/30/56/168273056.db2.gz QOBBVQIQLJJHIL-SSDOTTSWSA-N 0 3 184.214 0.793 40 0 ACABHN COc1cnc(CN)c(C)c1 238405389 168279405 /nfs/dbraw/zinc/27/94/05/168279405.db2.gz AZCYXVZUAKMYPQ-UHFFFAOYSA-N 0 3 152.197 0.857 40 0 ACABHN COc1ccnc(N)c1N 22056686 168279416 /nfs/dbraw/zinc/27/94/16/168279416.db2.gz UYMYMHQOWIHQKU-UHFFFAOYSA-N 0 3 139.158 0.255 40 0 in-vitro ACABHN COc1cnc2c(c1)CCNC2 84309125 168280889 /nfs/dbraw/zinc/28/08/89/168280889.db2.gz RTTLKUAYDCBKKA-UHFFFAOYSA-N 0 3 164.208 0.736 40 0 ACABHN COc1cncc(OC)c1N 2580751 168281118 /nfs/dbraw/zinc/28/11/18/168281118.db2.gz WGTFHDOGITXBBS-UHFFFAOYSA-N 0 3 154.169 0.681 40 0 in-vitro ACABHN COc1cnc2c(c1)CNCC2 95761512 168281899 /nfs/dbraw/zinc/28/18/99/168281899.db2.gz ZCVBKYJYYWMISP-UHFFFAOYSA-N 0 3 164.208 0.736 40 0 ACABHN CS(=O)(=O)[C@@H]1CCCC[C@@H]1N 47843847 168294360 /nfs/dbraw/zinc/29/43/60/168294360.db2.gz MBOUYTIVZNSOKX-NKWVEPMBSA-N 0 3 177.269 0.301 40 0 ACABHN CS(=O)(=O)[C@H]1CCCC[C@@H]1N 47843849 168295152 /nfs/dbraw/zinc/29/51/52/168295152.db2.gz MBOUYTIVZNSOKX-BQBZGAKWSA-N 0 3 177.269 0.301 40 0 ACABHN CS(=O)(=O)[C@H]1CCCC[C@H]1N 47843853 168295289 /nfs/dbraw/zinc/29/52/89/168295289.db2.gz MBOUYTIVZNSOKX-RQJHMYQMSA-N 0 3 177.269 0.301 40 0 ACABHN CSCCN(C)C 2145023 168300437 /nfs/dbraw/zinc/30/04/37/168300437.db2.gz OTMMCRBCJDEJKA-UHFFFAOYSA-N 0 3 119.233 0.911 40 0 ACABHN CSCC[C@@H](N)C(=O)NC(C)C 62725404 168301374 /nfs/dbraw/zinc/30/13/74/168301374.db2.gz AJGPTVFANYBFFX-SSDOTTSWSA-N 0 3 190.312 0.591 40 0 ACABHN CSCC[C@H](N)C(=O)NC(C)C 11754905 168302218 /nfs/dbraw/zinc/30/22/18/168302218.db2.gz AJGPTVFANYBFFX-ZETCQYMHSA-N 0 3 190.312 0.591 40 0 ACABHN CSc1ccnc(=NN)[nH]1 62702390 168313067 /nfs/dbraw/zinc/31/30/67/168313067.db2.gz IFWXEWNMYKZJHJ-UHFFFAOYSA-N 0 3 156.214 0.484 40 0 ACABHN CSc1ncc(CNCCO)cn1 62717199 168315838 /nfs/dbraw/zinc/31/58/38/168315838.db2.gz MCFWIPVSVUTDPZ-UHFFFAOYSA-N 0 3 199.279 0.280 40 0 ACABHN CSc1ncc([C@@H](C)N)nn1 104455160 168317013 /nfs/dbraw/zinc/31/70/13/168317013.db2.gz BIIKXTFPKXCXJX-SCSAIBSYSA-N 0 3 170.241 0.613 40 0 ACABHN CSc1ncc([C@H](C)N)nn1 104455157 168317043 /nfs/dbraw/zinc/31/70/43/168317043.db2.gz BIIKXTFPKXCXJX-BYPYZUCNSA-N 0 3 170.241 0.613 40 0 ACABHN C[C@@H](CO)NCc1cncs1 54770519 168349994 /nfs/dbraw/zinc/34/99/94/168349994.db2.gz MAIPOWKYXJDUHH-LURJTMIESA-N 0 3 172.253 0.614 40 0 ACABHN C[C@@H](CO)NCc1cccn1C 50595176 168350777 /nfs/dbraw/zinc/35/07/77/168350777.db2.gz QYYFZPWKXCIFIX-QMMMGPOBSA-N 0 3 168.240 0.496 40 0 ACABHN C[C@@H](CO)NCc1ccccn1 35602516 168350977 /nfs/dbraw/zinc/35/09/77/168350977.db2.gz UNXXZZBCTYIRIR-QMMMGPOBSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@@H](CO)NCc1cccnc1 35603607 168351118 /nfs/dbraw/zinc/35/11/18/168351118.db2.gz PJEZDDRBZIDPCZ-QMMMGPOBSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@@H](CO)N[C@@H](C)c1cnn(C)c1 44495907 168351274 /nfs/dbraw/zinc/35/12/74/168351274.db2.gz DKEIVWAOVKKGNS-YUMQZZPRSA-N 0 3 183.255 0.452 40 0 ACABHN C[C@@H](CO)NCc1ccncc1 35603588 168351545 /nfs/dbraw/zinc/35/15/45/168351545.db2.gz TVGRKOKDINTLRD-QMMMGPOBSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@@H](CO)N[C@H](C)c1cnn(C)c1 44495909 168352335 /nfs/dbraw/zinc/35/23/35/168352335.db2.gz DKEIVWAOVKKGNS-JGVFFNPUSA-N 0 3 183.255 0.452 40 0 ACABHN C[C@@H](F)C(=N)N 257197744 168356686 /nfs/dbraw/zinc/35/66/86/168356686.db2.gz IEYONQPMIVOIIH-UWTATZPHSA-N 0 3 90.101 0.280 40 0 ACABHN C[C@@H](N)C(=O)Nc1ccc(O)cc1 37040506 168357782 /nfs/dbraw/zinc/35/77/82/168357782.db2.gz VKFBFGWCYFWFQT-ZCFIWIBFSA-N 0 3 180.207 0.678 40 0 ACABHN C[C@@H](N)C(=O)Nc1nccs1 19482300 168357950 /nfs/dbraw/zinc/35/79/50/168357950.db2.gz QQIDQCPLAQSUOJ-SCSAIBSYSA-N 0 3 171.225 0.429 40 0 ACABHN C[C@@H](N)C(=O)C1CC1 82411796 168358583 /nfs/dbraw/zinc/35/85/83/168358583.db2.gz ULIMPCRNBRPQQS-SCSAIBSYSA-N 0 3 113.160 0.313 40 0 ACABHN C[C@@H](N)C(=O)N(C)Cc1ccncc1 36776822 168358826 /nfs/dbraw/zinc/35/88/26/168358826.db2.gz XEPXPNXUTNFBAY-MRVPVSSYSA-N 0 3 193.250 0.387 40 0 in-vitro ACABHN C[C@@H](N)C(=O)Nc1ccccn1 42238438 168358836 /nfs/dbraw/zinc/35/88/36/168358836.db2.gz BCZMGGOFVZDAQO-ZCFIWIBFSA-N 0 3 165.196 0.367 40 0 ACABHN C[C@@H](N)C(=O)C(C)(C)C 72208887 168359274 /nfs/dbraw/zinc/35/92/74/168359274.db2.gz KIRDOBGZMYZADK-RXMQYKEDSA-N 0 3 129.203 0.949 40 0 ACABHN C[C@@H](N)[C@@H](O)C(=O)OC(C)(C)C 2386543 168366746 /nfs/dbraw/zinc/36/67/46/168366746.db2.gz KMUQLNSVLPPTEO-PHDIDXHHSA-N 0 3 175.228 0.036 40 0 ACABHN C[C@@H](N)c1cc(O)ccc1CO 71614719 168370488 /nfs/dbraw/zinc/37/04/88/168370488.db2.gz QPJQCDIYLLXZGG-ZCFIWIBFSA-N 0 3 167.208 0.904 40 0 ACABHN C[C@@H](N)c1cc2c([nH]c1=O)CCC2 82673376 168370592 /nfs/dbraw/zinc/37/05/92/168370592.db2.gz BBTNVBDCNPXZSI-ZCFIWIBFSA-N 0 3 178.235 0.883 40 0 ACABHN C[C@@H](N)c1ccc[nH]c1=O 82662646 168371056 /nfs/dbraw/zinc/37/10/56/168371056.db2.gz JANFAROJEDNQSA-RXMQYKEDSA-N 0 3 138.170 0.395 40 0 ACABHN C[C@@H](N)c1nc2ccccc2c(=O)[nH]1 82530201 168371675 /nfs/dbraw/zinc/37/16/75/168371675.db2.gz HBVIYECEIAROEK-ZCFIWIBFSA-N 0 3 189.218 0.943 40 0 ACABHN C[C@@H]([NH3+])c1nc([C@H]2CCCO2)n[n-]1 82510254 168372028 /nfs/dbraw/zinc/37/20/28/168372028.db2.gz JPLDGOJNDDMJEU-PHDIDXHHSA-N 0 3 182.227 0.676 40 0 ACABHN C[C@@H](N)c1cnn2c1OCCC2 115520585 168372049 /nfs/dbraw/zinc/37/20/49/168372049.db2.gz MOERMDWFIGLRQU-ZCFIWIBFSA-N 0 3 167.212 0.685 40 0 ACABHN C[C@@H](N)c1nc(-c2ccccn2)n[nH]1 61843943 168372680 /nfs/dbraw/zinc/37/26/80/168372680.db2.gz VLODSBMRYAACAQ-ZCFIWIBFSA-N 0 3 189.222 0.886 40 0 ACABHN C[C@@H]([NH3+])c1nc([C@@H]2CCCO2)n[n-]1 82510252 168372902 /nfs/dbraw/zinc/37/29/02/168372902.db2.gz JPLDGOJNDDMJEU-RITPCOANSA-N 0 3 182.227 0.676 40 0 ACABHN C[C@@H](N)c1nc(-c2cccnc2)n[nH]1 61843933 168373017 /nfs/dbraw/zinc/37/30/17/168373017.db2.gz ATMXWRRKCZYAEA-ZCFIWIBFSA-N 0 3 189.222 0.886 40 0 ACABHN C[C@@H](N)c1ccn(CCF)n1 96524115 168373144 /nfs/dbraw/zinc/37/31/44/168373144.db2.gz QDLATGCIUMPMDQ-ZCFIWIBFSA-N 0 3 157.192 0.872 40 0 ACABHN C[C@@H](N)c1nc(Cn2cccn2)n[nH]1 95534663 168373155 /nfs/dbraw/zinc/37/31/55/168373155.db2.gz ODWOMKOCKAVBJE-ZCFIWIBFSA-N 0 3 192.226 0.069 40 0 ACABHN C[C@@H](N)c1nnc(C2CC2)[nH]1 41058768 168373179 /nfs/dbraw/zinc/37/31/79/168373179.db2.gz CEEZDHSCJXRQBH-SCSAIBSYSA-N 0 3 152.201 0.702 40 0 ACABHN C[C@@H](N)c1n[nH]c(C2CC2)n1 41058768 168373181 /nfs/dbraw/zinc/37/31/81/168373181.db2.gz CEEZDHSCJXRQBH-SCSAIBSYSA-N 0 3 152.201 0.702 40 0 ACABHN C[C@@H]([NH3+])c1nnc(-c2cnccn2)[n-]1 34797558 168373199 /nfs/dbraw/zinc/37/31/99/168373199.db2.gz VPKKTCYNHHYISW-RXMQYKEDSA-N 0 3 190.210 0.281 40 0 ACABHN C[C@@H](N)c1nc(-c2cnccn2)n[nH]1 34797558 168373200 /nfs/dbraw/zinc/37/32/00/168373200.db2.gz VPKKTCYNHHYISW-RXMQYKEDSA-N 0 3 190.210 0.281 40 0 ACABHN C[C@@H](N)c1nc2cnccc2n1C 84132357 168373844 /nfs/dbraw/zinc/37/38/44/168373844.db2.gz KYALOPWJULUIPG-ZCFIWIBFSA-N 0 3 176.223 0.988 40 0 ACABHN C[C@@H](N)c1nc2cnccc2c(=O)[nH]1 96510439 168374188 /nfs/dbraw/zinc/37/41/88/168374188.db2.gz NMHZSJDWVAKOBO-RXMQYKEDSA-N 0 3 190.206 0.338 40 0 ACABHN C[C@@H](NC(=O)CN)c1ccc(F)cc1 40414588 168376819 /nfs/dbraw/zinc/37/68/19/168376819.db2.gz ASEVACYAZCTXDD-SSDOTTSWSA-N 0 3 196.225 0.962 40 0 in-vitro ACABHN C[C@@H](NC(=O)CN)c1nccs1 70634152 168377783 /nfs/dbraw/zinc/37/77/83/168377783.db2.gz VIOAARSMLKEROU-RXMQYKEDSA-N 0 3 185.252 0.279 40 0 ACABHN C[C@@H](NC1CC1)C(=O)N1CCCC1 20299955 168379780 /nfs/dbraw/zinc/37/97/80/168379780.db2.gz KFIMCSCXHINEFY-MRVPVSSYSA-N 0 3 182.267 0.749 40 0 ACABHN C[C@@H](NCCO)c1ccncc1 20597077 168380884 /nfs/dbraw/zinc/38/08/84/168380884.db2.gz LQSOFISTTFRYPO-MRVPVSSYSA-N 0 3 166.224 0.725 40 0 ACABHN C[C@@H](NCCO)c1cccnc1 20597075 168381899 /nfs/dbraw/zinc/38/18/99/168381899.db2.gz RRJHTTVGIGLRDK-MRVPVSSYSA-N 0 3 166.224 0.725 40 0 ACABHN C[C@@H](NCCCO)c1cnn(C)c1 44495442 168382104 /nfs/dbraw/zinc/38/21/04/168382104.db2.gz ACYDEOHHFYTNQX-MRVPVSSYSA-N 0 3 183.255 0.453 40 0 ACABHN C[C@@H](NCCO)c1ccccn1 20597079 168382397 /nfs/dbraw/zinc/38/23/97/168382397.db2.gz MFOSOMGHCOWFFB-MRVPVSSYSA-N 0 3 166.224 0.725 40 0 ACABHN C[C@@H](O)CN1CCSCC1 2513796 168393164 /nfs/dbraw/zinc/39/31/64/168393164.db2.gz HUJGFZBJVXQNFF-SSDOTTSWSA-N 0 3 161.270 0.416 40 0 in-vitro ACABHN C[C@@H](O)CNCc1cccn1C 8535109 168395271 /nfs/dbraw/zinc/39/52/71/168395271.db2.gz XDOFAZBKGIFXIU-MRVPVSSYSA-N 0 3 168.240 0.496 40 0 ACABHN C[C@@H](O)CNCc1cccnc1 5912753 168395351 /nfs/dbraw/zinc/39/53/51/168395351.db2.gz JEGXBSNUBNRUHD-MRVPVSSYSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@@H](O)CNCc1ccccn1 5141725 168395664 /nfs/dbraw/zinc/39/56/64/168395664.db2.gz SVJCONVIKRDPJV-MRVPVSSYSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@@H](O)CNCc1ccncc1 5912755 168395984 /nfs/dbraw/zinc/39/59/84/168395984.db2.gz AMSSEAYOHAZSNJ-MRVPVSSYSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@@H](O)CNCc1cncs1 54770518 168396084 /nfs/dbraw/zinc/39/60/84/168396084.db2.gz JTQLJTIBVODQJW-ZCFIWIBFSA-N 0 3 172.253 0.614 40 0 ACABHN C[C@@H](O)CN[C@H](C)c1cnn(C)c1 44495901 168396501 /nfs/dbraw/zinc/39/65/01/168396501.db2.gz GJKGLYZHOYTOTJ-HTQZYQBOSA-N 0 3 183.255 0.452 40 0 ACABHN C[C@@H](O)N1CCCCC1 33646722 168397946 /nfs/dbraw/zinc/39/79/46/168397946.db2.gz MADORZDTLHDDEN-SSDOTTSWSA-N 0 3 129.203 0.811 40 0 ACABHN C[C@@H]1CN[C@H]2CCC[C@@H]2O1 18504277 168458231 /nfs/dbraw/zinc/45/82/31/168458231.db2.gz XPEYZSODBOTKKV-CSMHCCOUSA-N 0 3 141.214 0.916 40 0 ACABHN C[C@@](N)(CO)c1ccncc1 38124597 168496600 /nfs/dbraw/zinc/49/66/00/168496600.db2.gz PBHLHMMVBMRXSG-MRVPVSSYSA-N 0 3 152.197 0.248 40 0 ACABHN C[C@H](N)[C@H](O)C(=O)OC(C)(C)C 2386544 168553878 /nfs/dbraw/zinc/55/38/78/168553878.db2.gz KMUQLNSVLPPTEO-WDSKDSINSA-N 0 3 175.228 0.036 40 0 ACABHN C[C@H](N)c1nc(Cn2cccn2)n[nH]1 95534662 168557157 /nfs/dbraw/zinc/55/71/57/168557157.db2.gz ODWOMKOCKAVBJE-LURJTMIESA-N 0 3 192.226 0.069 40 0 ACABHN C[C@H](O)CN[C@@H](C)c1cnn(C)c1 44495898 168579351 /nfs/dbraw/zinc/57/93/51/168579351.db2.gz GJKGLYZHOYTOTJ-YUMQZZPRSA-N 0 3 183.255 0.452 40 0 ACABHN C[C@H](c1ccccn1)N(C)C(=O)CN 79421792 168591710 /nfs/dbraw/zinc/59/17/10/168591710.db2.gz YEPWPRRFGHWWQZ-MRVPVSSYSA-N 0 3 193.250 0.560 40 0 ACABHN Cc1cc([C@@H]2CNCCO2)[nH]n1 82855824 168778853 /nfs/dbraw/zinc/77/88/53/168778853.db2.gz LFQRYZIGXJRMPF-QMMMGPOBSA-N 0 3 167.212 0.379 40 0 ACABHN Cc1cc2c(CN)ncnc2[nH]1 238500434 168784454 /nfs/dbraw/zinc/78/44/54/168784454.db2.gz NXNASJOGZQMDNH-UHFFFAOYSA-N 0 3 162.196 0.725 40 0 ACABHN Cc1ccc(F)c(=NN)[nH]1 104569043 168819278 /nfs/dbraw/zinc/81/92/78/168819278.db2.gz MFIOGUYFUVZPFZ-UHFFFAOYSA-N 0 3 141.149 0.815 40 0 ACABHN Cc1ccc2c(c1)[C@@H](CN)C(=O)N2 103178263 168850710 /nfs/dbraw/zinc/85/07/10/168850710.db2.gz BAIXLGOUQKRRMN-MRVPVSSYSA-N 0 3 176.219 0.989 40 0 ACABHN Cc1cccc(NC(=O)[C@@H](C)N)n1 42238507 168869599 /nfs/dbraw/zinc/86/95/99/168869599.db2.gz VMAWWBHCCDMQMC-SSDOTTSWSA-N 0 3 179.223 0.676 40 0 ACABHN Cc1cccnc1NC(=O)[C@@H](C)N 42238511 168885859 /nfs/dbraw/zinc/88/58/59/168885859.db2.gz ROCCVOGJWLBQOP-SSDOTTSWSA-N 0 3 179.223 0.676 40 0 ACABHN Cc1ccn(C)c(=O)c1CN 82631829 168886510 /nfs/dbraw/zinc/88/65/10/168886510.db2.gz HBQATOQXGYXVAS-UHFFFAOYSA-N 0 3 152.197 0.152 40 0 ACABHN Cc1nc([C@@H]([NH3+])C(C)C)cc(=O)[n-]1 74301929 168949054 /nfs/dbraw/zinc/94/90/54/168949054.db2.gz SEPAPLKROVRFBA-VIFPVBQESA-N 0 3 181.239 0.734 40 0 ACABHN Cc1ncc([C@H](N)[C@H]2CCCO2)cn1 217684453 168967739 /nfs/dbraw/zinc/96/77/39/168967739.db2.gz JMKLXKBINPTZJT-ZJUUUORDSA-N 0 3 193.250 0.964 40 0 ACABHN Cc1noc(NCCN(C)C)n1 57353870 169000971 /nfs/dbraw/zinc/00/09/71/169000971.db2.gz RBXNMJAJLDOLAP-UHFFFAOYSA-N 0 3 170.216 0.352 40 0 ACABHN Cc1noc([N-]CC[NH+](C)C)n1 57353870 169000975 /nfs/dbraw/zinc/00/09/75/169000975.db2.gz RBXNMJAJLDOLAP-UHFFFAOYSA-N 0 3 170.216 0.352 40 0 ACABHN Cc1noc([C@@H]2CCN(C)C2)n1 26647687 169002995 /nfs/dbraw/zinc/00/29/95/169002995.db2.gz GFEPBOWKWNAPQC-SSDOTTSWSA-N 0 3 167.212 0.797 40 0 ACABHN Cc1noc([C@H]2CCN(C)C2)n1 26647691 169003746 /nfs/dbraw/zinc/00/37/46/169003746.db2.gz GFEPBOWKWNAPQC-ZETCQYMHSA-N 0 3 167.212 0.797 40 0 ACABHN Cc1occc1CNCCO 85396688 169011492 /nfs/dbraw/zinc/01/14/92/169011492.db2.gz FAHRJFDJOIGVQP-UHFFFAOYSA-N 0 3 155.197 0.670 40 0 ACABHN Cn1c(CN)cc2cncnc21 82850533 169033523 /nfs/dbraw/zinc/03/35/23/169033523.db2.gz FVOBZMNNHJVYDR-UHFFFAOYSA-N 0 3 162.196 0.427 40 0 ACABHN Cn1cc(-c2ccc(CN)cn2)cn1 215688003 169035158 /nfs/dbraw/zinc/03/51/58/169035158.db2.gz QAJUGBYUONHRNH-UHFFFAOYSA-N 0 3 188.234 0.941 40 0 ACABHN Cn1cc(-c2cncc(CN)c2)cn1 82636128 169036346 /nfs/dbraw/zinc/03/63/46/169036346.db2.gz NWQBKVCKNSHVLI-UHFFFAOYSA-N 0 3 188.234 0.941 40 0 ACABHN Cn1cc(CN)c(F)n1 218733491 169037976 /nfs/dbraw/zinc/03/79/76/169037976.db2.gz XBCUYSDRYGFQGV-UHFFFAOYSA-N 0 3 129.138 0.018 40 0 ACABHN Cn1cc(CNCCCCO)cn1 43445601 169038392 /nfs/dbraw/zinc/03/83/92/169038392.db2.gz PEHJYMRFNRAELM-UHFFFAOYSA-N 0 3 183.255 0.282 40 0 ACABHN Cn1cc(CNCC(C)(C)O)cn1 41054839 169038938 /nfs/dbraw/zinc/03/89/38/169038938.db2.gz MEIUTZWMJZSBSD-UHFFFAOYSA-N 0 3 183.255 0.281 40 0 ACABHN Cn1cc2c(c(CN)c1=O)CCCC2 82636803 169044029 /nfs/dbraw/zinc/04/40/29/169044029.db2.gz ATWBVBRRZMRIKN-UHFFFAOYSA-N 0 3 192.262 0.723 40 0 ACABHN Cn1ccc2c(CN)ncnc21 238550882 169046710 /nfs/dbraw/zinc/04/67/10/169046710.db2.gz WFMKVUWVUXCRGA-UHFFFAOYSA-N 0 3 162.196 0.427 40 0 ACABHN Cn1cccc1C1(N)CC1 82836894 169048466 /nfs/dbraw/zinc/04/84/66/169048466.db2.gz FDGIMUVYBOVULO-UHFFFAOYSA-N 0 3 136.198 0.973 40 0 ACABHN Cn1cccc1[C@@H](N)CCO 44232310 169049002 /nfs/dbraw/zinc/04/90/02/169049002.db2.gz XDRVORQHYBMOJZ-ZETCQYMHSA-N 0 3 154.213 0.407 40 0 ACABHN Cn1cccc1CNC(C)(C)CO 6883190 169049899 /nfs/dbraw/zinc/04/98/99/169049899.db2.gz DSWGRFFLOVAPPG-UHFFFAOYSA-N 0 3 182.267 0.886 40 0 ACABHN Cn1cccc1CNCCO 16382571 169049929 /nfs/dbraw/zinc/04/99/29/169049929.db2.gz FNBNCXPUARFACA-UHFFFAOYSA-N 0 3 154.213 0.107 40 0 ACABHN Cn1cccc1[C@H](N)CCO 44232306 169049950 /nfs/dbraw/zinc/04/99/50/169049950.db2.gz XDRVORQHYBMOJZ-SSDOTTSWSA-N 0 3 154.213 0.407 40 0 ACABHN Cn1ccnc1C1(N)CC1 82837009 169051060 /nfs/dbraw/zinc/05/10/60/169051060.db2.gz LJOYFNKFHLUAHZ-UHFFFAOYSA-N 0 3 137.186 0.368 40 0 ACABHN Cn1ccnc1[C@H](N)[C@H]1CCCOC1 83721229 169053418 /nfs/dbraw/zinc/05/34/18/169053418.db2.gz YJGBLCPKNZBEPP-DTWKUNHWSA-N 0 3 195.266 0.847 40 0 ACABHN Cn1ccnc1[C@@H](N)[C@H]1CCCOC1 83721230 169053506 /nfs/dbraw/zinc/05/35/06/169053506.db2.gz YJGBLCPKNZBEPP-IUCAKERBSA-N 0 3 195.266 0.847 40 0 ACABHN Cn1ccnc1[C@H](N)[C@@H]1CCCOC1 83721225 169054220 /nfs/dbraw/zinc/05/42/20/169054220.db2.gz YJGBLCPKNZBEPP-RKDXNWHRSA-N 0 3 195.266 0.847 40 0 ACABHN Cn1ccnc1[C@@H](N)[C@@H]1CCCOC1 83721227 169054430 /nfs/dbraw/zinc/05/44/30/169054430.db2.gz YJGBLCPKNZBEPP-BDAKNGLRSA-N 0 3 195.266 0.847 40 0 ACABHN Cn1[n-]c(=O)c2ccc(C[NH3+])cc21 225772576 169063829 /nfs/dbraw/zinc/06/38/29/169063829.db2.gz KEXQMEMZLUSJOS-UHFFFAOYSA-N 0 3 177.207 0.738 40 0 ACABHN Cn1ncnc1[C@@H]1CCCN1 54498665 169067345 /nfs/dbraw/zinc/06/73/45/169067345.db2.gz QLQYJSDOVHCQPU-LURJTMIESA-N 0 3 152.201 0.240 40 0 ACABHN Cn1ncnc1CNC1CCCC1 54498574 169068023 /nfs/dbraw/zinc/06/80/23/169068023.db2.gz IILNLXAHAPPENI-UHFFFAOYSA-N 0 3 180.255 0.847 40 0 ACABHN Cn1ncnc1[C@H]1CCCN1 54498666 169068466 /nfs/dbraw/zinc/06/84/66/169068466.db2.gz QLQYJSDOVHCQPU-ZCFIWIBFSA-N 0 3 152.201 0.240 40 0 ACABHN FC(F)(F)[C@H]1CCN=CN1 68592252 169072376 /nfs/dbraw/zinc/07/23/76/169072376.db2.gz GTTQXDRJBBZUDK-SCSAIBSYSA-N 0 3 152.119 0.939 40 0 ACABHN FC(F)COC1CNC1 62809734 169074988 /nfs/dbraw/zinc/07/49/88/169074988.db2.gz RWGJIIAIZBYDAN-UHFFFAOYSA-N 0 3 137.129 0.240 40 0 in-vitro ACABHN FC1C[C@H]2COC[C@@H](C1)N2 91305814 169077532 /nfs/dbraw/zinc/07/75/32/169077532.db2.gz KESXOGPZYDMEFM-DGUCWDHESA-N 0 3 145.177 0.475 40 0 ACABHN F[C@H]1CNCC[C@H]1F 107266866 169080267 /nfs/dbraw/zinc/08/02/67/169080267.db2.gz BQWQIGWFVSNAHY-UHNVWZDZSA-N 0 3 121.130 0.656 40 0 ACABHN F[C@H]1CCNC[C@@H]1F 107266870 169080281 /nfs/dbraw/zinc/08/02/81/169080281.db2.gz BQWQIGWFVSNAHY-WHFBIAKZSA-N 0 3 121.130 0.656 40 0 in-vitro ACABHN N=C(N)c1cc(F)ccn1 71186672 169140249 /nfs/dbraw/zinc/14/02/49/169140249.db2.gz OKHRQYGHSZLOPG-UHFFFAOYSA-N 0 3 139.133 0.505 40 0 ACABHN N=C(N)c1cccc(F)n1 71186670 169140588 /nfs/dbraw/zinc/14/05/88/169140588.db2.gz JCQILFOFJIJJIJ-UHFFFAOYSA-N 0 3 139.133 0.505 40 0 ACABHN N=c1ccn(C(=O)CCCO)cc1 19800178 169145240 /nfs/dbraw/zinc/14/52/40/169145240.db2.gz NZVLWDNALYLNPJ-UHFFFAOYSA-N 0 3 180.207 0.380 40 0 ACABHN NC(=O)CN1CCCCCC1 14194707 169151060 /nfs/dbraw/zinc/15/10/60/169151060.db2.gz SGNIOVNJCXQXOD-UHFFFAOYSA-N 0 3 156.229 0.348 40 0 ACABHN NC(=O)CNC[C@H]1Cc2ccccc21 1608539 169151401 /nfs/dbraw/zinc/15/14/01/169151401.db2.gz ZXKMPBGTPDBDFU-SECBINFHSA-N 0 3 190.246 0.401 40 0 ACABHN NC(=O)CNC[C@@H]1Cc2ccccc21 5759721 169151782 /nfs/dbraw/zinc/15/17/82/169151782.db2.gz ZXKMPBGTPDBDFU-VIFPVBQESA-N 0 3 190.246 0.401 40 0 ACABHN NC(=O)[C@@H](N)Cc1ccc(F)cc1 39368219 169159465 /nfs/dbraw/zinc/15/94/65/169159465.db2.gz MECQNVMVIHCZGZ-QMMMGPOBSA-N 0 3 182.198 0.181 40 0 ACABHN NC(=O)[C@@H](N)C1CCCCC1 37460180 169159552 /nfs/dbraw/zinc/15/95/52/169159552.db2.gz RHXCIZLMUVKMGE-ZETCQYMHSA-N 0 3 156.229 0.379 40 0 ACABHN NC(=O)[C@@H](N)CCc1ccccc1 1588011 169160292 /nfs/dbraw/zinc/16/02/92/169160292.db2.gz XSJXYGRSPMLWNS-VIFPVBQESA-N 0 3 178.235 0.432 40 0 ACABHN NC(=O)[C@@H]1CCCN1CC1CC1 39115837 169161060 /nfs/dbraw/zinc/16/10/60/169161060.db2.gz YBLZWBIWBBPJLF-QMMMGPOBSA-N 0 3 168.240 0.346 40 0 ACABHN NC(=O)[C@@]1(c2ccncc2)CCCN1 205677402 169162055 /nfs/dbraw/zinc/16/20/55/169162055.db2.gz KLZZCQNDSBWPGS-JTQLQIEISA-N 0 3 191.234 0.146 40 0 ACABHN NC(=O)[C@H]1CCCN1CC1CC1 78217343 169162074 /nfs/dbraw/zinc/16/20/74/169162074.db2.gz YBLZWBIWBBPJLF-MRVPVSSYSA-N 0 3 168.240 0.346 40 0 ACABHN NC(=O)[C@H](N)Cc1ccc(F)cc1 39368220 169162114 /nfs/dbraw/zinc/16/21/14/169162114.db2.gz MECQNVMVIHCZGZ-MRVPVSSYSA-N 0 3 182.198 0.181 40 0 ACABHN NC(=O)[C@H](N)CCc1ccccc1 6575005 169162167 /nfs/dbraw/zinc/16/21/67/169162167.db2.gz XSJXYGRSPMLWNS-SECBINFHSA-N 0 3 178.235 0.432 40 0 ACABHN NC(=O)[C@@]1(c2ccccn2)CCCN1 72344019 169162308 /nfs/dbraw/zinc/16/23/08/169162308.db2.gz SJFPXCIDBJJHOE-JTQLQIEISA-N 0 3 191.234 0.146 40 0 ACABHN NC(=O)[C@H](N)C1CCCCC1 37460181 169162504 /nfs/dbraw/zinc/16/25/04/169162504.db2.gz RHXCIZLMUVKMGE-SSDOTTSWSA-N 0 3 156.229 0.379 40 0 ACABHN NC(=O)[C@H](N)CC1CCCCC1 2046858 169163118 /nfs/dbraw/zinc/16/31/18/169163118.db2.gz RIMQFSSKEWEZKE-MRVPVSSYSA-N 0 3 170.256 0.769 40 0 ACABHN NC(=O)[C@]1(c2ccccn2)CCCN1 72344020 169163712 /nfs/dbraw/zinc/16/37/12/169163712.db2.gz SJFPXCIDBJJHOE-SNVBAGLBSA-N 0 3 191.234 0.146 40 0 ACABHN NC(=O)c1c(N)sc2c1CCNC2 20216330 169164245 /nfs/dbraw/zinc/16/42/45/169164245.db2.gz RHYVGTRJURYESC-UHFFFAOYSA-N 0 3 197.263 0.075 40 0 ACABHN NC(=O)[C@]1(c2ccncc2)CCCN1 205677422 169164598 /nfs/dbraw/zinc/16/45/98/169164598.db2.gz KLZZCQNDSBWPGS-SNVBAGLBSA-N 0 3 191.234 0.146 40 0 ACABHN NC(=S)c1cnccc1N 82046691 169168333 /nfs/dbraw/zinc/16/83/33/169168333.db2.gz UGFYAEGCZZVYQS-UHFFFAOYSA-N 0 3 153.210 0.298 40 0 ACABHN NCC(=O)NCc1ccsc1 63154702 169174254 /nfs/dbraw/zinc/17/42/54/169174254.db2.gz LZODTBACBSQZPX-UHFFFAOYSA-N 0 3 170.237 0.323 40 0 ACABHN NCC(=O)NCc1ccc(Cl)nc1 79421532 169174524 /nfs/dbraw/zinc/17/45/24/169174524.db2.gz BHXQHXWHNRDJNC-UHFFFAOYSA-N 0 3 199.641 0.310 40 0 ACABHN NCC(=O)NCc1cccc(F)c1 20473671 169174626 /nfs/dbraw/zinc/17/46/26/169174626.db2.gz QAFSLGXBXVYBFR-UHFFFAOYSA-N 0 3 182.198 0.401 40 0 ACABHN NCC(=O)NCc1ccc(F)cc1 11956676 169174902 /nfs/dbraw/zinc/17/49/02/169174902.db2.gz DSRBWIZISRMLOG-UHFFFAOYSA-N 0 3 182.198 0.401 40 0 ACABHN NCC(=O)NCc1ccccc1Cl 11956683 169175557 /nfs/dbraw/zinc/17/55/57/169175557.db2.gz AJLFYSSJHVLPKG-UHFFFAOYSA-N 0 3 198.653 0.915 40 0 ACABHN NCC(=O)NCc1cccc(Cl)c1 35121112 169175677 /nfs/dbraw/zinc/17/56/77/169175677.db2.gz FGLWYXAWOZYGIB-UHFFFAOYSA-N 0 3 198.653 0.915 40 0 ACABHN NCC(=O)NCc1ccccc1F 11956672 169175739 /nfs/dbraw/zinc/17/57/39/169175739.db2.gz RRROCKRCIAKAOU-UHFFFAOYSA-N 0 3 182.198 0.401 40 0 ACABHN NCCSC1=NCCS1 3641913 169191680 /nfs/dbraw/zinc/19/16/80/169191680.db2.gz DPBVZVBWIWUUBT-UHFFFAOYSA-N 0 3 162.283 0.781 40 0 ACABHN NCCS(=O)(=O)C1CCCCC1 32008481 169192110 /nfs/dbraw/zinc/19/21/10/169192110.db2.gz LMHBXCMWBDWOTJ-UHFFFAOYSA-N 0 3 191.296 0.693 40 0 ACABHN NCCS(=O)(=O)c1ccsc1 44248726 169192131 /nfs/dbraw/zinc/19/21/31/169192131.db2.gz YJLKYMGERSEOEH-UHFFFAOYSA-N 0 3 191.277 0.481 40 0 ACABHN NCCc1c[nH]c(=S)[nH]1 1698301 169196486 /nfs/dbraw/zinc/19/64/86/169196486.db2.gz SFZYNXNLAHPVSL-UHFFFAOYSA-N 0 3 143.215 0.200 40 0 ACABHN NCCn1nc2c(cc1=O)CCCC2 95097582 169201198 /nfs/dbraw/zinc/20/11/98/169201198.db2.gz PYEBWJYHUVUYJA-UHFFFAOYSA-N 0 3 193.250 0.081 40 0 ACABHN NC[C@@H](N)c1ccccc1F 35677015 169202810 /nfs/dbraw/zinc/20/28/10/169202810.db2.gz PETLREGFPCLNGW-MRVPVSSYSA-N 0 3 154.188 0.784 40 0 ACABHN NC[C@@H](N)c1cc(F)ccc1F 35676912 169202872 /nfs/dbraw/zinc/20/28/72/169202872.db2.gz UJFIHCHNJFKTJQ-MRVPVSSYSA-N 0 3 172.178 0.923 40 0 ACABHN NC[C@@H](N)c1cccs1 35677148 169203686 /nfs/dbraw/zinc/20/36/86/169203686.db2.gz SVDTXKRBEWNUBX-RXMQYKEDSA-N 0 3 142.227 0.707 40 0 ACABHN NC[C@@H](N)c1ccc(F)cc1F 35677114 169204059 /nfs/dbraw/zinc/20/40/59/169204059.db2.gz LBFMQXYRZXBIPM-MRVPVSSYSA-N 0 3 172.178 0.923 40 0 ACABHN NC[C@@H](O)c1cc(F)ccc1F 37115651 169204946 /nfs/dbraw/zinc/20/49/46/169204946.db2.gz UDCMGTBJSZKHID-MRVPVSSYSA-N 0 3 173.162 0.957 40 0 ACABHN NC[C@@H]1CC(Br)=NO1 34362474 169206001 /nfs/dbraw/zinc/20/60/01/169206001.db2.gz JLOLOZBWSBAUHW-VKHMYHEASA-N 0 3 179.017 0.442 40 0 ACABHN NC[C@@H]1C(=O)NCc2ccccc21 90608722 169206376 /nfs/dbraw/zinc/20/63/76/169206376.db2.gz DCHKRQJIWCCBNV-VIFPVBQESA-N 0 3 176.219 0.359 40 0 ACABHN NC[C@@H]1Cc2ccccc2S1(=O)=O 20381005 169210886 /nfs/dbraw/zinc/21/08/86/169210886.db2.gz PSWWOKCPCJRTSF-QMMMGPOBSA-N 0 3 197.259 0.344 40 0 ACABHN NC[C@H](N)c1cc(F)ccc1F 35676913 169212465 /nfs/dbraw/zinc/21/24/65/169212465.db2.gz UJFIHCHNJFKTJQ-QMMMGPOBSA-N 0 3 172.178 0.923 40 0 ACABHN NC[C@H](N)c1ccccc1F 35677016 169212482 /nfs/dbraw/zinc/21/24/82/169212482.db2.gz PETLREGFPCLNGW-QMMMGPOBSA-N 0 3 154.188 0.784 40 0 ACABHN NC[C@H](N)c1cccs1 35677149 169212874 /nfs/dbraw/zinc/21/28/74/169212874.db2.gz SVDTXKRBEWNUBX-YFKPBYRVSA-N 0 3 142.227 0.707 40 0 ACABHN NC[C@H](N)c1ccc(F)cc1F 35677115 169213205 /nfs/dbraw/zinc/21/32/05/169213205.db2.gz LBFMQXYRZXBIPM-QMMMGPOBSA-N 0 3 172.178 0.923 40 0 ACABHN NC[C@H](O)c1cc(F)ccc1F 37115652 169214407 /nfs/dbraw/zinc/21/44/07/169214407.db2.gz UDCMGTBJSZKHID-QMMMGPOBSA-N 0 3 173.162 0.957 40 0 ACABHN NC[C@H]1CC(Br)=NO1 34362473 169214635 /nfs/dbraw/zinc/21/46/35/169214635.db2.gz JLOLOZBWSBAUHW-GSVOUGTGSA-N 0 3 179.017 0.442 40 0 ACABHN NC[C@H]1C(=O)NCc2ccccc21 90608721 169214737 /nfs/dbraw/zinc/21/47/37/169214737.db2.gz DCHKRQJIWCCBNV-SECBINFHSA-N 0 3 176.219 0.359 40 0 ACABHN NCc1c(F)cncc1F 95631137 169218359 /nfs/dbraw/zinc/21/83/59/169218359.db2.gz FEDGPLHAUHSNPW-UHFFFAOYSA-N 0 3 144.124 0.819 40 0 ACABHN NCc1cc(C2CC2)ncn1 82408589 169218553 /nfs/dbraw/zinc/21/85/53/169218553.db2.gz STDRBRFINPFIMP-UHFFFAOYSA-N 0 3 149.197 0.813 40 0 ACABHN NCc1c2c(c[nH]c1=O)CCCC2 72226579 169218728 /nfs/dbraw/zinc/21/87/28/169218728.db2.gz OGGNBWLVGNHQOJ-UHFFFAOYSA-N 0 3 178.235 0.712 40 0 ACABHN NCc1cc(C(F)(F)F)ncn1 95642168 169218995 /nfs/dbraw/zinc/21/89/95/169218995.db2.gz VAIOWXTWXJZSDQ-UHFFFAOYSA-N 0 3 177.129 0.954 40 0 ACABHN NCc1cc(CO)ccn1 20446517 169219030 /nfs/dbraw/zinc/21/90/30/169219030.db2.gz OUGIEPITFNPGEJ-UHFFFAOYSA-N 0 3 138.170 0.033 40 0 ACABHN NCc1cc(C(F)(F)F)c(=O)[nH]n1 257198239 169219086 /nfs/dbraw/zinc/21/90/86/169219086.db2.gz WWYBHBYZIHBNNE-UHFFFAOYSA-N 0 3 193.128 0.247 40 0 ACABHN NCc1c[nH]nc1C1CC1 44249775 169219338 /nfs/dbraw/zinc/21/93/38/169219338.db2.gz FNTLBGBKWUINRX-UHFFFAOYSA-N 0 3 137.186 0.746 40 0 ACABHN NCc1c2c(c[nH]c1=O)CCC2 72226576 169219593 /nfs/dbraw/zinc/21/95/93/169219593.db2.gz KAECTCQIWFTONB-UHFFFAOYSA-N 0 3 164.208 0.322 40 0 ACABHN NCc1cc(F)cc2c1NC(=O)C2 62200881 169220169 /nfs/dbraw/zinc/22/01/69/169220169.db2.gz QOYWFKYWHLLFKH-UHFFFAOYSA-N 0 3 180.182 0.779 40 0 ACABHN NCc1cc(F)ncc1F 211794618 169220372 /nfs/dbraw/zinc/22/03/72/169220372.db2.gz XGCVRMXMQPLFGN-UHFFFAOYSA-N 0 3 144.124 0.819 40 0 ACABHN NCc1cc(F)ccc1N 39118535 169220656 /nfs/dbraw/zinc/22/06/56/169220656.db2.gz YXHQROMOUZVGCF-UHFFFAOYSA-N 0 3 140.161 0.867 40 0 ACABHN [NH3+]Cc1cc([O-])cc(F)c1 84426188 169221260 /nfs/dbraw/zinc/22/12/60/169221260.db2.gz AFFFKKLRUDIUNT-UHFFFAOYSA-N 0 3 141.145 0.990 40 0 ACABHN NCc1ccc(C2CC2)[nH]c1=O 43404278 169222309 /nfs/dbraw/zinc/22/23/09/169222309.db2.gz LCKDZRNFWXNCGG-UHFFFAOYSA-N 0 3 164.208 0.711 40 0 ACABHN NCc1cc2cncnc2[nH]1 82408739 169222513 /nfs/dbraw/zinc/22/25/13/169222513.db2.gz XHZDJIJXWGKZFI-UHFFFAOYSA-N 0 3 148.169 0.417 40 0 ACABHN NCc1cc2cccn2cn1 30678255 169222841 /nfs/dbraw/zinc/22/28/41/169222841.db2.gz HAEQYIRHGHLPTI-UHFFFAOYSA-N 0 3 147.181 0.793 40 0 ACABHN NCc1ccc(OC2COC2)nc1 96526634 169223851 /nfs/dbraw/zinc/22/38/51/169223851.db2.gz LTEXNEWSNXTVTH-UHFFFAOYSA-N 0 3 180.207 0.318 40 0 ACABHN NCc1cccc2nccn12 82408862 169224429 /nfs/dbraw/zinc/22/44/29/169224429.db2.gz UZQKOHKNWONJDB-UHFFFAOYSA-N 0 3 147.181 0.793 40 0 ACABHN NCc1ccccc1OC1COC1 76603057 169224564 /nfs/dbraw/zinc/22/45/64/169224564.db2.gz NAUGCIPAKJIJSQ-UHFFFAOYSA-N 0 3 179.219 0.923 40 0 ACABHN NCc1cccc2cc[nH]c(=O)c12 95628731 169224609 /nfs/dbraw/zinc/22/46/09/169224609.db2.gz QTEJHAOGIKSYQF-UHFFFAOYSA-N 0 3 174.203 0.987 40 0 ACABHN NCc1cn(-c2ccncc2)nn1 64503714 169225136 /nfs/dbraw/zinc/22/51/36/169225136.db2.gz WOLBYFCROKOTCH-UHFFFAOYSA-N 0 3 175.195 0.121 40 0 ACABHN NCc1ccsc1N 44248871 169225364 /nfs/dbraw/zinc/22/53/64/169225364.db2.gz KGTUZGCZDTVJKL-UHFFFAOYSA-N 0 3 128.200 0.789 40 0 ACABHN NCc1ccn(CC2CCOCC2)n1 70630970 169225494 /nfs/dbraw/zinc/22/54/94/169225494.db2.gz UIEOAFJKFGJGTQ-UHFFFAOYSA-N 0 3 195.266 0.768 40 0 ACABHN NCc1ccn(CC2CC2)n1 96524113 169225510 /nfs/dbraw/zinc/22/55/10/169225510.db2.gz UENPKJRPAQNHNB-UHFFFAOYSA-N 0 3 151.213 0.752 40 0 ACABHN NCc1cn2cccc2cn1 84253724 169225594 /nfs/dbraw/zinc/22/55/94/169225594.db2.gz LNSFVMPWCUBUBF-UHFFFAOYSA-N 0 3 147.181 0.793 40 0 ACABHN NCc1cn(C2CCCC2)nn1 50224574 169225683 /nfs/dbraw/zinc/22/56/83/169225683.db2.gz RUDYYWFEZLXSHJ-UHFFFAOYSA-N 0 3 166.228 0.852 40 0 ACABHN NCc1ccnc(=S)[nH]1 72206917 169225925 /nfs/dbraw/zinc/22/59/25/169225925.db2.gz IFXBHQDZIWUMCU-UHFFFAOYSA-N 0 3 141.199 0.598 40 0 ACABHN NCc1ccn2nccc2n1 118233373 169225966 /nfs/dbraw/zinc/22/59/66/169225966.db2.gz AHXNAGGDXDKASM-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN NCc1cccnc1OC1COC1 96526632 169226152 /nfs/dbraw/zinc/22/61/52/169226152.db2.gz LBGHJFWNLGVBQB-UHFFFAOYSA-N 0 3 180.207 0.318 40 0 ACABHN NCc1ccnc(N2CCCC2)n1 54791117 169226158 /nfs/dbraw/zinc/22/61/58/169226158.db2.gz DMZOQRUBOAQWEH-UHFFFAOYSA-N 0 3 178.239 0.536 40 0 in-vitro ACABHN NCc1ccn2ccnc2n1 82408741 169226172 /nfs/dbraw/zinc/22/61/72/169226172.db2.gz ITUBVKIMZWTYRU-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN NCc1cccn(CC2CC2)c1=O 85347537 169226374 /nfs/dbraw/zinc/22/63/74/169226374.db2.gz AFOIWRBDNSPFLN-UHFFFAOYSA-N 0 3 178.235 0.717 40 0 ACABHN NCc1cn(-c2cccnc2)cn1 95094120 169226388 /nfs/dbraw/zinc/22/63/88/169226388.db2.gz FSVPMVAWLFBBOG-UHFFFAOYSA-N 0 3 174.207 0.726 40 0 ACABHN NCc1ccnn1C(F)F 72338354 169226392 /nfs/dbraw/zinc/22/63/92/169226392.db2.gz DVGFWZMXIQYARU-UHFFFAOYSA-N 0 3 147.128 0.737 40 0 ACABHN NCc1cnc2ccc(F)cn12 82855973 169226663 /nfs/dbraw/zinc/22/66/63/169226663.db2.gz YHSLWZUZCOKIKQ-UHFFFAOYSA-N 0 3 165.171 0.932 40 0 ACABHN NCc1cnnn1-c1ccccc1 62263526 169226672 /nfs/dbraw/zinc/22/66/72/169226672.db2.gz GKZAYLJZSNPSNH-UHFFFAOYSA-N 0 3 174.207 0.726 40 0 ACABHN NCc1cncn1Cc1cccnc1 76633059 169226701 /nfs/dbraw/zinc/22/67/01/169226701.db2.gz YECGLEUAPFDSSW-UHFFFAOYSA-N 0 3 188.234 0.785 40 0 ACABHN NCc1cnnn1Cc1ccccc1 62283476 169226732 /nfs/dbraw/zinc/22/67/32/169226732.db2.gz BZDBKYYOSWIVFS-UHFFFAOYSA-N 0 3 188.234 0.785 40 0 ACABHN NCc1cncc(C(F)(F)F)n1 95761739 169226803 /nfs/dbraw/zinc/22/68/03/169226803.db2.gz WWNQLVYXFJJCEQ-UHFFFAOYSA-N 0 3 177.129 0.954 40 0 ACABHN NCc1cncn1C[C@H]1CCCO1 76605678 169226871 /nfs/dbraw/zinc/22/68/71/169226871.db2.gz GOSBZYGCZKRDAY-SECBINFHSA-N 0 3 181.239 0.521 40 0 ACABHN NCc1cncn1C[C@@H]1CCCO1 76605672 169227004 /nfs/dbraw/zinc/22/70/04/169227004.db2.gz GOSBZYGCZKRDAY-VIFPVBQESA-N 0 3 181.239 0.521 40 0 ACABHN NCc1cnc2c(c1)CC(=O)N2 82404620 169227058 /nfs/dbraw/zinc/22/70/58/169227058.db2.gz NSYRZILWUUEWOY-UHFFFAOYSA-N 0 3 163.180 0.035 40 0 ACABHN NCc1cnnn1-c1ccc(F)cc1 62238716 169227116 /nfs/dbraw/zinc/22/71/16/169227116.db2.gz NAAQWVQYHAOPNH-UHFFFAOYSA-N 0 3 192.197 0.865 40 0 ACABHN NCc1cncc(C=O)c1 21984991 169227183 /nfs/dbraw/zinc/22/71/83/169227183.db2.gz HFHRKGCJIAAECL-UHFFFAOYSA-N 0 3 136.154 0.353 40 0 ACABHN NCc1cncn1Cc1ccncc1 76633055 169227492 /nfs/dbraw/zinc/22/74/92/169227492.db2.gz BBRTTYIQYYETLP-UHFFFAOYSA-N 0 3 188.234 0.785 40 0 ACABHN NCc1cncnc1C(F)(F)F 82398560 169227621 /nfs/dbraw/zinc/22/76/21/169227621.db2.gz SWCUZBYESAPCDH-UHFFFAOYSA-N 0 3 177.129 0.954 40 0 in-vitro ACABHN NCc1cnnn1-c1ccccc1F 62237565 169227707 /nfs/dbraw/zinc/22/77/07/169227707.db2.gz KCPFJHUXUYCHIN-UHFFFAOYSA-N 0 3 192.197 0.865 40 0 ACABHN NCc1cnc(C2CC2)nc1 54855307 169227709 /nfs/dbraw/zinc/22/77/09/169227709.db2.gz MBAQPICCPSFZRR-UHFFFAOYSA-N 0 3 149.197 0.813 40 0 ACABHN NCc1cnc2ccnn2c1 82617847 169227730 /nfs/dbraw/zinc/22/77/30/169227730.db2.gz ZKSDCLIYOIEAQE-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN NCc1cnc(C(F)(F)F)cn1 74307799 169227909 /nfs/dbraw/zinc/22/79/09/169227909.db2.gz SUJLKGZRLQHKSD-UHFFFAOYSA-N 0 3 177.129 0.954 40 0 ACABHN NCc1cnn(C(F)F)c1 72226557 169227942 /nfs/dbraw/zinc/22/79/42/169227942.db2.gz ZCNVZHJYOLUBJF-UHFFFAOYSA-N 0 3 147.128 0.737 40 0 ACABHN NCc1cnn2c1CCC2 24405830 169227964 /nfs/dbraw/zinc/22/79/64/169227964.db2.gz YBQHCOCESJJECE-UHFFFAOYSA-N 0 3 137.186 0.288 40 0 ACABHN NCc1nc(N)ccc1Cl 47844167 169229125 /nfs/dbraw/zinc/22/91/25/169229125.db2.gz CMWCAYSYSPTLGG-UHFFFAOYSA-N 0 3 157.604 0.776 40 0 in-vitro ACABHN NCc1[nH]ccc2ncnc1-2 82408763 169230186 /nfs/dbraw/zinc/23/01/86/169230186.db2.gz IYGXXYYSZHEPGI-UHFFFAOYSA-N 0 3 148.169 0.417 40 0 ACABHN NCc1nccn2ccnc12 84253086 169230377 /nfs/dbraw/zinc/23/03/77/169230377.db2.gz IUNJSVZHXCHQSG-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN NCc1nccc2ncoc12 82408680 169230571 /nfs/dbraw/zinc/23/05/71/169230571.db2.gz BYEQKMSQWRNKFG-UHFFFAOYSA-N 0 3 149.153 0.682 40 0 ACABHN NCc1nccn2cncc12 89195412 169230644 /nfs/dbraw/zinc/23/06/44/169230644.db2.gz BFPRGNHGKKEEKB-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN NCc1nccn2cccc12 82408878 169231754 /nfs/dbraw/zinc/23/17/54/169231754.db2.gz NVIZLMSWTRPAHX-UHFFFAOYSA-N 0 3 147.181 0.793 40 0 ACABHN NCc1nccc2ocnc12 82408681 169231940 /nfs/dbraw/zinc/23/19/40/169231940.db2.gz KNJRGWKQASGGSR-UHFFFAOYSA-N 0 3 149.153 0.682 40 0 ACABHN NCn1nnc2ccccc21 3164543 169232477 /nfs/dbraw/zinc/23/24/77/169232477.db2.gz HYZHPAXFOXQGMV-UHFFFAOYSA-N 0 3 148.169 0.348 40 0 ACABHN NCc1noc2ncccc12 24781329 169233153 /nfs/dbraw/zinc/23/31/53/169233153.db2.gz HRLYWEQBASMTOD-UHFFFAOYSA-N 0 3 149.153 0.682 40 0 ACABHN NN1CCN(C2CCC2)CC1 39113477 169234173 /nfs/dbraw/zinc/23/41/73/169234173.db2.gz MMFSEQBRBIYYJY-UHFFFAOYSA-N 0 3 155.245 0.030 40 0 ACABHN NNc1ccc(-n2cccc2)nn1 27716412 169237569 /nfs/dbraw/zinc/23/75/69/169237569.db2.gz HYSIVXUVNJGOSZ-UHFFFAOYSA-N 0 3 175.195 0.553 40 0 ACABHN NNc1cnc2c(c1)CNCC2 104565771 169238205 /nfs/dbraw/zinc/23/82/05/169238205.db2.gz AKKLZDHOZBNTMC-UHFFFAOYSA-N 0 3 164.212 0.013 40 0 ACABHN NNc1[nH+]cccc1[O-] 72230691 169239487 /nfs/dbraw/zinc/23/94/87/169239487.db2.gz NODRTPXWVJKXHU-UHFFFAOYSA-N 0 3 125.131 0.073 40 0 ACABHN NN=c1[nH]ccc(F)c1F 96171577 169239810 /nfs/dbraw/zinc/23/98/10/169239810.db2.gz GUGYEAKMIFNDPW-UHFFFAOYSA-N 0 3 145.112 0.645 40 0 ACABHN NNc1nccc(F)c1F 96171577 169239811 /nfs/dbraw/zinc/23/98/11/169239811.db2.gz GUGYEAKMIFNDPW-UHFFFAOYSA-N 0 3 145.112 0.645 40 0 ACABHN NOCCN1CCCCC1 19785828 169240222 /nfs/dbraw/zinc/24/02/22/169240222.db2.gz YOUVHXQKCSEVSP-UHFFFAOYSA-N 0 3 144.218 0.363 40 0 ACABHN N[C@@H](CCO)c1cccnc1 26895734 169245021 /nfs/dbraw/zinc/24/50/21/169245021.db2.gz MHDKZNTVSJLQHY-QMMMGPOBSA-N 0 3 152.197 0.464 40 0 ACABHN N[C@@H](CCO)c1ccoc1 26895730 169245145 /nfs/dbraw/zinc/24/51/45/169245145.db2.gz IGZRLZWXPXGSRR-ZETCQYMHSA-N 0 3 141.170 0.662 40 0 ACABHN N[C@@H](CO)c1ccsc1 38124651 169246020 /nfs/dbraw/zinc/24/60/20/169246020.db2.gz PVPSCUVKCZTFAO-LURJTMIESA-N 0 3 143.211 0.740 40 0 in-vitro ACABHN N[C@@H](Cn1nccn1)c1ccccc1 169726492 169247660 /nfs/dbraw/zinc/24/76/60/169247660.db2.gz CGCWCRNBCRTHOY-JTQLQIEISA-N 0 3 188.234 0.978 40 0 ACABHN N[C@@H](Cn1ccnn1)c1ccccc1 169726494 169248211 /nfs/dbraw/zinc/24/82/11/169248211.db2.gz ACIVEGORDBILCW-JTQLQIEISA-N 0 3 188.234 0.978 40 0 ACABHN N[C@@H](c1ccc(F)cc1)c1nnc[nH]1 75871878 169249252 /nfs/dbraw/zinc/24/92/52/169249252.db2.gz YMYLNNQRZVJSSV-QMMMGPOBSA-N 0 3 192.197 0.992 40 0 ACABHN N[C@@H]1CCCCN1 19321059 169251654 /nfs/dbraw/zinc/25/16/54/169251654.db2.gz JAKNYTQAGPEFJB-YFKPBYRVSA-N 0 3 100.165 0.045 40 0 in-vitro ACABHN N[C@@H]1CCCCn2cnnc21 96515879 169251967 /nfs/dbraw/zinc/25/19/67/169251967.db2.gz YFTDWFJDKSFXJP-ZCFIWIBFSA-N 0 3 152.201 0.462 40 0 ACABHN N[C@@H]1CCCN(C2=NCCS2)C1 96516574 169252062 /nfs/dbraw/zinc/25/20/62/169252062.db2.gz GFXQNLZWIRRTLY-SSDOTTSWSA-N 0 3 185.296 0.512 40 0 ACABHN N[C@@H]1CCCO1 33358747 169252528 /nfs/dbraw/zinc/25/25/28/169252528.db2.gz KQOATKAFTRNONV-BYPYZUCNSA-N 0 3 87.122 0.082 40 0 ACABHN N[C@@H]1CCN(CC2CC2)C[C@H]1F 242390271 169254219 /nfs/dbraw/zinc/25/42/19/169254219.db2.gz AHTGVBAWNVPESA-RKDXNWHRSA-N 0 3 172.247 0.768 40 0 ACABHN N[C@@H]1CCN(CC2CC2)C[C@@H]1F 242390269 169254483 /nfs/dbraw/zinc/25/44/83/169254483.db2.gz AHTGVBAWNVPESA-DTWKUNHWSA-N 0 3 172.247 0.768 40 0 ACABHN N[C@@H]1CC[C@H](c2ccccc2)NC1=O 75579857 169255322 /nfs/dbraw/zinc/25/53/22/169255322.db2.gz YMCIWBQWDBAHOC-NXEZZACHSA-N 0 3 190.246 0.965 40 0 ACABHN N[C@@H]1CC[C@@H](c2ccccc2)NC1=O 75579856 169255840 /nfs/dbraw/zinc/25/58/40/169255840.db2.gz YMCIWBQWDBAHOC-ZJUUUORDSA-N 0 3 190.246 0.965 40 0 ACABHN N[C@@H]1COCC[C@@H]1F 95932416 169256623 /nfs/dbraw/zinc/25/66/23/169256623.db2.gz NMAXCYNKJLHMPY-CRCLSJGQSA-N 0 3 119.139 0.072 40 0 ACABHN N[C@@H]1COC[C@@H]1Oc1ccccc1 218679044 169256759 /nfs/dbraw/zinc/25/67/59/169256759.db2.gz ZZOFILMOPYGNSQ-ZJUUUORDSA-N 0 3 179.219 0.792 40 0 ACABHN N[C@@H]1COC[C@H]1Oc1ccc(F)cc1 218680862 169257008 /nfs/dbraw/zinc/25/70/08/169257008.db2.gz GZFLQWFPXRXPTE-NXEZZACHSA-N 0 3 197.209 0.931 40 0 ACABHN N[C@@H]1COCC[C@H]1F 95932414 169257155 /nfs/dbraw/zinc/25/71/55/169257155.db2.gz NMAXCYNKJLHMPY-RFZPGFLSSA-N 0 3 119.139 0.072 40 0 ACABHN N[C@@H]1COC[C@H]1Oc1ccccc1 218679214 169257188 /nfs/dbraw/zinc/25/71/88/169257188.db2.gz ZZOFILMOPYGNSQ-NXEZZACHSA-N 0 3 179.219 0.792 40 0 ACABHN N[C@@H]1COC[C@@H]1Oc1ccc(F)cc1 218680704 169257655 /nfs/dbraw/zinc/25/76/55/169257655.db2.gz GZFLQWFPXRXPTE-ZJUUUORDSA-N 0 3 197.209 0.931 40 0 ACABHN N[C@@H]1C[C@@H](c2ccccc2)NC1=O 147167063 169257948 /nfs/dbraw/zinc/25/79/48/169257948.db2.gz YUAIBONXJFEOMP-BDAKNGLRSA-N 0 3 176.219 0.575 40 0 ACABHN N[C@@H]1C[C@H](c2ccccc2)NC1=O 147166743 169258124 /nfs/dbraw/zinc/25/81/24/169258124.db2.gz YUAIBONXJFEOMP-RKDXNWHRSA-N 0 3 176.219 0.575 40 0 ACABHN N[C@@H]1c2ccccc2OC[C@H]1O 39202073 169260598 /nfs/dbraw/zinc/26/05/98/169260598.db2.gz JVPRWKWUBCZNJO-VXNVDRBHSA-N 0 3 165.192 0.440 40 0 ACABHN N[C@@H]1c2ccccc2OC[C@@H]1O 39202072 169260815 /nfs/dbraw/zinc/26/08/15/169260815.db2.gz JVPRWKWUBCZNJO-IONNQARKSA-N 0 3 165.192 0.440 40 0 ACABHN N[C@@]1(C(F)(F)F)CCCNC1 96528071 169261092 /nfs/dbraw/zinc/26/10/92/169261092.db2.gz XDTJFSNENZWBSS-YFKPBYRVSA-N 0 3 168.162 0.630 40 0 ACABHN N[C@@]12CC[C@@H](CC1=O)C2 1854907 169261910 /nfs/dbraw/zinc/26/19/10/169261910.db2.gz HTTYNQOAZQAZJT-CAHLUQPWSA-N 0 3 125.171 0.457 40 0 ACABHN N[C@@]1(O)CCc2ccccc21 2511723 169262240 /nfs/dbraw/zinc/26/22/40/169262240.db2.gz HDXFCPZKMFTOLH-SECBINFHSA-N 0 3 149.193 0.737 40 0 ACABHN N[C@H](CCO)c1cccnc1 2530226 169264622 /nfs/dbraw/zinc/26/46/22/169264622.db2.gz MHDKZNTVSJLQHY-MRVPVSSYSA-N 0 3 152.197 0.464 40 0 ACABHN N[C@H](CCO)c1ccoc1 2530217 169264716 /nfs/dbraw/zinc/26/47/16/169264716.db2.gz IGZRLZWXPXGSRR-SSDOTTSWSA-N 0 3 141.170 0.662 40 0 ACABHN N[C@H](CO)c1ccsc1 38124650 169266728 /nfs/dbraw/zinc/26/67/28/169266728.db2.gz PVPSCUVKCZTFAO-ZCFIWIBFSA-N 0 3 143.211 0.740 40 0 in-vitro ACABHN N[C@H](Cn1ccnn1)c1ccccc1 169726493 169269242 /nfs/dbraw/zinc/26/92/42/169269242.db2.gz ACIVEGORDBILCW-SNVBAGLBSA-N 0 3 188.234 0.978 40 0 ACABHN N[C@H](c1ccc(F)cc1)c1nnc[nH]1 75871879 169269702 /nfs/dbraw/zinc/26/97/02/169269702.db2.gz YMYLNNQRZVJSSV-MRVPVSSYSA-N 0 3 192.197 0.992 40 0 ACABHN N[C@H](Cn1nccn1)c1ccccc1 169726491 169270079 /nfs/dbraw/zinc/27/00/79/169270079.db2.gz CGCWCRNBCRTHOY-SNVBAGLBSA-N 0 3 188.234 0.978 40 0 ACABHN N[C@H]1CCCN(C2=NCCS2)C1 96516572 169271959 /nfs/dbraw/zinc/27/19/59/169271959.db2.gz GFXQNLZWIRRTLY-ZETCQYMHSA-N 0 3 185.296 0.512 40 0 ACABHN N[C@H]1CCCCn2cnnc21 39080333 169271966 /nfs/dbraw/zinc/27/19/66/169271966.db2.gz YFTDWFJDKSFXJP-LURJTMIESA-N 0 3 152.201 0.462 40 0 ACABHN N[C@H]1CCCCN1 19327299 169272077 /nfs/dbraw/zinc/27/20/77/169272077.db2.gz JAKNYTQAGPEFJB-RXMQYKEDSA-N 0 3 100.165 0.045 40 0 in-vitro ACABHN N[C@H]1CCCO1 33358749 169273692 /nfs/dbraw/zinc/27/36/92/169273692.db2.gz KQOATKAFTRNONV-SCSAIBSYSA-N 0 3 87.122 0.082 40 0 ACABHN N[C@H]1CCN(CC2CC2)C[C@@H]1F 242390270 169274100 /nfs/dbraw/zinc/27/41/00/169274100.db2.gz AHTGVBAWNVPESA-IUCAKERBSA-N 0 3 172.247 0.768 40 0 ACABHN N[C@H]1CCN(CC2CC2)C[C@H]1F 242390268 169274161 /nfs/dbraw/zinc/27/41/61/169274161.db2.gz AHTGVBAWNVPESA-BDAKNGLRSA-N 0 3 172.247 0.768 40 0 ACABHN N[C@H]1CC[C@@H](c2ccccc2)NC1=O 75579853 169275506 /nfs/dbraw/zinc/27/55/06/169275506.db2.gz YMCIWBQWDBAHOC-UWVGGRQHSA-N 0 3 190.246 0.965 40 0 ACABHN N[C@H]1CC[C@H](c2ccccc2)NC1=O 75579854 169275611 /nfs/dbraw/zinc/27/56/11/169275611.db2.gz YMCIWBQWDBAHOC-VHSXEESVSA-N 0 3 190.246 0.965 40 0 ACABHN N[C@H]1COCC[C@H]1F 95932413 169276499 /nfs/dbraw/zinc/27/64/99/169276499.db2.gz NMAXCYNKJLHMPY-UHNVWZDZSA-N 0 3 119.139 0.072 40 0 ACABHN N[C@H]1COCC[C@@H]1F 95932415 169276620 /nfs/dbraw/zinc/27/66/20/169276620.db2.gz NMAXCYNKJLHMPY-WHFBIAKZSA-N 0 3 119.139 0.072 40 0 ACABHN N[C@H]1COC[C@H]1Oc1ccc(F)cc1 218680940 169276674 /nfs/dbraw/zinc/27/66/74/169276674.db2.gz GZFLQWFPXRXPTE-VHSXEESVSA-N 0 3 197.209 0.931 40 0 ACABHN N[C@H]1COC[C@@H]1Oc1ccccc1 218679131 169276865 /nfs/dbraw/zinc/27/68/65/169276865.db2.gz ZZOFILMOPYGNSQ-UWVGGRQHSA-N 0 3 179.219 0.792 40 0 ACABHN N[C@H]1COC[C@@H]1Oc1ccc(F)cc1 218680793 169277064 /nfs/dbraw/zinc/27/70/64/169277064.db2.gz GZFLQWFPXRXPTE-UWVGGRQHSA-N 0 3 197.209 0.931 40 0 ACABHN N[C@H]1COC[C@H]1Oc1ccccc1 218679285 169277617 /nfs/dbraw/zinc/27/76/17/169277617.db2.gz ZZOFILMOPYGNSQ-VHSXEESVSA-N 0 3 179.219 0.792 40 0 ACABHN N[C@H]1C[C@H](c2ccccc2)NC1=O 147166944 169278023 /nfs/dbraw/zinc/27/80/23/169278023.db2.gz YUAIBONXJFEOMP-DTWKUNHWSA-N 0 3 176.219 0.575 40 0 ACABHN N[C@H]1C[C@@H](c2ccccc2)NC1=O 147167184 169278812 /nfs/dbraw/zinc/27/88/12/169278812.db2.gz YUAIBONXJFEOMP-IUCAKERBSA-N 0 3 176.219 0.575 40 0 ACABHN N[C@]1(C(F)(F)F)CCCNC1 96528068 169280466 /nfs/dbraw/zinc/28/04/66/169280466.db2.gz XDTJFSNENZWBSS-RXMQYKEDSA-N 0 3 168.162 0.630 40 0 ACABHN N[C@H]1c2ccccc2OC[C@@H]1O 75546640 169281682 /nfs/dbraw/zinc/28/16/82/169281682.db2.gz JVPRWKWUBCZNJO-CBAPKCEASA-N 0 3 165.192 0.440 40 0 ACABHN N[C@]12CC[C@H](CC1=O)C2 1854904 169282099 /nfs/dbraw/zinc/28/20/99/169282099.db2.gz HTTYNQOAZQAZJT-VDTYLAMSSA-N 0 3 125.171 0.457 40 0 ACABHN N[C@]1(O)CCc2ccccc21 26896510 169282137 /nfs/dbraw/zinc/28/21/37/169282137.db2.gz HDXFCPZKMFTOLH-VIFPVBQESA-N 0 3 149.193 0.737 40 0 ACABHN Nc1cc([C@H]2CCCCN2)[nH]n1 72226783 169287456 /nfs/dbraw/zinc/28/74/56/169287456.db2.gz VJKHOGVZWXFHEW-ZCFIWIBFSA-N 0 3 166.228 0.807 40 0 ACABHN Nc1cc(N)c(Cl)cn1 71256000 169287522 /nfs/dbraw/zinc/28/75/22/169287522.db2.gz WECRSTCFQLBDQY-UHFFFAOYSA-N 0 3 143.577 0.899 40 0 ACABHN Nc1cc([C@@H]2CCCCN2)[nH]n1 72226782 169287662 /nfs/dbraw/zinc/28/76/62/169287662.db2.gz VJKHOGVZWXFHEW-LURJTMIESA-N 0 3 166.228 0.807 40 0 ACABHN Nc1ccnc(N)c1N=O 31749343 169299424 /nfs/dbraw/zinc/29/94/24/169299424.db2.gz LAQPTEDHUHMSNW-UHFFFAOYSA-N 0 3 138.130 0.644 40 0 ACABHN Nc1ccnc(N)c1Cl 71255998 169299638 /nfs/dbraw/zinc/29/96/38/169299638.db2.gz LMXQZFLWOADSEQ-UHFFFAOYSA-N 0 3 143.577 0.899 40 0 ACABHN Nc1ccnc(N)c1F 39116686 169299779 /nfs/dbraw/zinc/29/97/79/169299779.db2.gz XONLYLKOVYTNSD-UHFFFAOYSA-N 0 3 127.122 0.385 40 0 ACABHN Nc1ccnc([C@@H]2CNC(=O)C2)c1 199778862 169300378 /nfs/dbraw/zinc/30/03/78/169300378.db2.gz FTSDROQWEPAIAL-LURJTMIESA-N 0 3 177.207 0.267 40 0 ACABHN Nc1ccnc([C@H]2CNC(=O)C2)c1 199778840 169300446 /nfs/dbraw/zinc/30/04/46/169300446.db2.gz FTSDROQWEPAIAL-ZCFIWIBFSA-N 0 3 177.207 0.267 40 0 ACABHN Nc1ccnc([C@@H]2CCNC(=O)C2)c1 199778798 169300706 /nfs/dbraw/zinc/30/07/06/169300706.db2.gz VJJKTUAZRSRRTA-SSDOTTSWSA-N 0 3 191.234 0.657 40 0 ACABHN Nc1ccnc([C@H]2CCNC(=O)C2)c1 199778815 169300929 /nfs/dbraw/zinc/30/09/29/169300929.db2.gz VJJKTUAZRSRRTA-ZETCQYMHSA-N 0 3 191.234 0.657 40 0 ACABHN Nc1ncc(CNC2CC2)cn1 62717384 169307659 /nfs/dbraw/zinc/30/76/59/169307659.db2.gz ONRLDGPLQYZJPB-UHFFFAOYSA-N 0 3 164.212 0.311 40 0 ACABHN Nc1nccc2c1CCNC2 24624486 169308753 /nfs/dbraw/zinc/30/87/53/169308753.db2.gz ZLWGOPUDEVCLQX-UHFFFAOYSA-N 0 3 149.197 0.310 40 0 in-vitro ACABHN Nc1sc(N)c2c1CCNC2 44830497 169311467 /nfs/dbraw/zinc/31/14/67/169311467.db2.gz OOEMJHYEAXACSK-UHFFFAOYSA-N 0 3 169.253 0.558 40 0 ACABHN O=C(CNC1CC1)NC[C@H]1CCCO1 37387037 169320150 /nfs/dbraw/zinc/32/01/50/169320150.db2.gz WLKILPJMVLQHQT-SECBINFHSA-N 0 3 198.266 0.034 40 0 ACABHN O=C(CNC1CC1)N1CCCCC1 19816636 169320516 /nfs/dbraw/zinc/32/05/16/169320516.db2.gz LUCFHZQDXCXENK-UHFFFAOYSA-N 0 3 182.267 0.751 40 0 ACABHN O=C(CNC1CC1)N1CCCC1 19400456 169320570 /nfs/dbraw/zinc/32/05/70/169320570.db2.gz GIYFTXSIYOKWRF-UHFFFAOYSA-N 0 3 168.240 0.361 40 0 ACABHN O=C(CNC1CC1)NC1CCCC1 19817268 169320819 /nfs/dbraw/zinc/32/08/19/169320819.db2.gz GNAHLKMRUQTNRY-UHFFFAOYSA-N 0 3 182.267 0.797 40 0 ACABHN O=C(CNC1CC1)NC[C@@H]1CCCO1 37387038 169320869 /nfs/dbraw/zinc/32/08/69/169320869.db2.gz WLKILPJMVLQHQT-VIFPVBQESA-N 0 3 198.266 0.034 40 0 ACABHN O=C(NCCN1CCCCC1)C1CC1 6158128 169328940 /nfs/dbraw/zinc/32/89/40/169328940.db2.gz GDTZIKVZAKNKAR-UHFFFAOYSA-N 0 3 196.294 0.999 40 0 ACABHN NC[C@H]1Cc2ccccc2S1(=O)=O 20381009 169218017 /nfs/dbraw/zinc/21/80/17/169218017.db2.gz PSWWOKCPCJRTSF-MRVPVSSYSA-N 0 3 197.259 0.344 40 0 ACABHN O=C([C@@H]1CCCN1)C(F)(F)F 59799539 169361546 /nfs/dbraw/zinc/36/15/46/169361546.db2.gz RADLWLGXRWWBBG-BYPYZUCNSA-N 0 3 167.130 0.870 40 0 ACABHN O=C([C@H]1CCCN1)C(F)(F)F 76595728 169361822 /nfs/dbraw/zinc/36/18/22/169361822.db2.gz RADLWLGXRWWBBG-SCSAIBSYSA-N 0 3 167.130 0.870 40 0 ACABHN O=C1CC2=C(CCNC2)S1 100068160 169368451 /nfs/dbraw/zinc/36/84/51/169368451.db2.gz WLKLAHLNIGTZHO-UHFFFAOYSA-N 0 3 155.222 0.897 40 0 ACABHN O=C1CCCN2CCC[C@H]12 38540708 169371797 /nfs/dbraw/zinc/37/17/97/169371797.db2.gz PVKISQBVVUHMDY-SSDOTTSWSA-N 0 3 139.198 0.814 40 0 in-vitro ACABHN O=C1CCCN2CCC[C@@H]12 38540710 169372131 /nfs/dbraw/zinc/37/21/31/169372131.db2.gz PVKISQBVVUHMDY-ZETCQYMHSA-N 0 3 139.198 0.814 40 0 in-vitro ACABHN O=C1CCN2CCC[C@@H]1C2 1621724 169373614 /nfs/dbraw/zinc/37/36/14/169373614.db2.gz SAFJJNGLNXXSMQ-SSDOTTSWSA-N 0 3 139.198 0.671 40 0 ACABHN O=C1CCNC[C@H]1CC1CC1 83324239 169373885 /nfs/dbraw/zinc/37/38/85/169373885.db2.gz YZYUPDOJXCDGBS-MRVPVSSYSA-N 0 3 153.225 0.965 40 0 ACABHN O=C1CCNC[C@@H]1CC1CC1 83324242 169374011 /nfs/dbraw/zinc/37/40/11/169374011.db2.gz YZYUPDOJXCDGBS-QMMMGPOBSA-N 0 3 153.225 0.965 40 0 ACABHN O=C1CC(C(F)(F)F)C(=O)N1 110749183 169382440 /nfs/dbraw/zinc/38/24/40/169382440.db2.gz RXCNHBZNSDGPRB-REOHCLBHSA-N 0 3 167.086 0.211 40 0 ACABHN O=C1NCCC[C@@H]1NC[C@@H]1CCCO1 50396498 169384940 /nfs/dbraw/zinc/38/49/40/169384940.db2.gz DNOCPWQCCDOLQN-IUCAKERBSA-N 0 3 198.266 0.034 40 0 ACABHN O=C1NCCC[C@@H]1NC[C@H]1CCCO1 50396500 169385017 /nfs/dbraw/zinc/38/50/17/169385017.db2.gz DNOCPWQCCDOLQN-BDAKNGLRSA-N 0 3 198.266 0.034 40 0 ACABHN O=C1NCCC[C@H]1NC[C@H]1CCCO1 50396501 169385798 /nfs/dbraw/zinc/38/57/98/169385798.db2.gz DNOCPWQCCDOLQN-RKDXNWHRSA-N 0 3 198.266 0.034 40 0 ACABHN O=C1NCCC[C@H]1NC[C@@H]1CCCO1 50396499 169386316 /nfs/dbraw/zinc/38/63/16/169386316.db2.gz DNOCPWQCCDOLQN-DTWKUNHWSA-N 0 3 198.266 0.034 40 0 ACABHN O=C1NCC[C@@]12CNCCC2(F)F 79036062 169386613 /nfs/dbraw/zinc/38/66/13/169386613.db2.gz ALRAUTOZNBVFQT-SSDOTTSWSA-N 0 3 190.193 0.121 40 0 ACABHN O=C1NC[C@H]2CN(C3CCC3)CCN12 85436134 169387016 /nfs/dbraw/zinc/38/70/16/169387016.db2.gz UWKRZQSWUYGMFF-VIFPVBQESA-N 0 3 195.266 0.248 40 0 biogenic,in-vitro ACABHN O=C1NC[C@H]2CN(CC3CC3)CCN12 85436144 169387230 /nfs/dbraw/zinc/38/72/30/169387230.db2.gz LLSHBTFNDJZAGO-VIFPVBQESA-N 0 3 195.266 0.106 40 0 biogenic,in-vitro ACABHN O=C1NCC[C@]12CNCCC2(F)F 79036058 169387496 /nfs/dbraw/zinc/38/74/96/169387496.db2.gz ALRAUTOZNBVFQT-ZETCQYMHSA-N 0 3 190.193 0.121 40 0 ACABHN c1cc(C[C@H]2CNCCO2)ccn1 83963959 169471143 /nfs/dbraw/zinc/47/11/43/169471143.db2.gz CHZMFVJBVUYAPZ-JTQLQIEISA-N 0 3 178.235 0.613 40 0 ACABHN c1cc([C@H]2CNCCCO2)n[nH]1 82852971 169472341 /nfs/dbraw/zinc/47/23/41/169472341.db2.gz FMCOQMIXLBUNSG-MRVPVSSYSA-N 0 3 167.212 0.461 40 0 ACABHN CN[C@H]1CCOC[C@H]1F 144825084 344029889 /nfs/dbraw/zinc/02/98/89/344029889.db2.gz KNIHUQZEHNEUHH-RITPCOANSA-N 0 3 133.166 0.333 40 0 ACABHN CN[C@@H]1CCOC[C@H]1F 144824875 344029891 /nfs/dbraw/zinc/02/98/91/344029891.db2.gz KNIHUQZEHNEUHH-PHDIDXHHSA-N 0 3 133.166 0.333 40 0 ACABHN CC(=O)OC/C=C/CN(C)C 1719721 171001945 /nfs/dbraw/zinc/00/19/45/171001945.db2.gz GSOGOMUQVNWLQE-SNAWJCMRSA-N 0 3 157.213 0.667 40 0 ACABHN CC(=O)OCC1=CCCN(C)C1 1719725 171002374 /nfs/dbraw/zinc/00/23/74/171002374.db2.gz FFPZXKDLAYXUJY-UHFFFAOYSA-N 0 3 169.224 0.811 40 0 ACABHN CC(=O)OC1CCN(C)CC1 2583792 171008763 /nfs/dbraw/zinc/00/87/63/171008763.db2.gz RWPYOAUYOSFJQV-UHFFFAOYSA-N 0 3 157.213 0.644 40 0 ACABHN NCC1=CCCCO1 5188312 171016305 /nfs/dbraw/zinc/01/63/05/171016305.db2.gz DVOBWGYOTJOCAJ-UHFFFAOYSA-N 0 3 113.160 0.639 40 0 ACABHN O=C1CCN2CCC[C@H]1C2 5849947 171019219 /nfs/dbraw/zinc/01/92/19/171019219.db2.gz SAFJJNGLNXXSMQ-ZETCQYMHSA-N 0 3 139.198 0.671 40 0 in-vitro ACABHN S=c1[nH]cnc2c1CNC2 6585419 171020628 /nfs/dbraw/zinc/02/06/28/171020628.db2.gz HBGGGDWBTAIHTP-UHFFFAOYSA-N 0 3 153.210 0.369 40 0 ACABHN COc1ccccc1CNC(=O)CN 11956691 171024478 /nfs/dbraw/zinc/02/44/78/171024478.db2.gz PICWHHPJIJODTF-UHFFFAOYSA-N 0 3 194.234 0.270 40 0 ACABHN Cc1ccccc1CNC(=O)[C@H](C)N 11957401 171024698 /nfs/dbraw/zinc/02/46/98/171024698.db2.gz QFWLRMOBYLVBGN-VIFPVBQESA-N 0 3 192.262 0.958 40 0 ACABHN Cc1ccccc1CNC(=O)CN 11956652 171025051 /nfs/dbraw/zinc/02/50/51/171025051.db2.gz CUSOMLAVGYTQMV-UHFFFAOYSA-N 0 3 178.235 0.570 40 0 ACABHN CC(=O)OC/C=C\CN(C)C 16951232 171031114 /nfs/dbraw/zinc/03/11/14/171031114.db2.gz GSOGOMUQVNWLQE-PLNGDYQASA-N 0 3 157.213 0.667 40 0 ACABHN CN(C)c1ncc2c(n1)CCNC2 21982468 171041218 /nfs/dbraw/zinc/04/12/18/171041218.db2.gz PJYCUGCUXXCKCV-UHFFFAOYSA-N 0 3 178.239 0.188 40 0 ACABHN N=C1Nc2ccccc2C2=NCCN12 21948297 171041253 /nfs/dbraw/zinc/04/12/53/171041253.db2.gz XNZABEOTIWRSCM-UHFFFAOYSA-N 0 3 186.218 0.709 40 0 ACABHN NC[C@H]1OC(=O)c2ccccc21 26461659 171044635 /nfs/dbraw/zinc/04/46/35/171044635.db2.gz VDJZJIYNDFKSAS-MRVPVSSYSA-N 0 3 163.176 0.857 40 0 in-vitro ACABHN NC[C@@H]1OC(=O)c2ccccc21 26461652 171045295 /nfs/dbraw/zinc/04/52/95/171045295.db2.gz VDJZJIYNDFKSAS-QMMMGPOBSA-N 0 3 163.176 0.857 40 0 in-vitro ACABHN NCC1(c2ccccc2)OCCO1 27746475 171046320 /nfs/dbraw/zinc/04/63/20/171046320.db2.gz CGHSFFKOUVMMBR-UHFFFAOYSA-N 0 3 179.219 0.845 40 0 ACABHN NCC(=O)N(Cc1ccco1)C1CC1 32008897 171049790 /nfs/dbraw/zinc/04/97/90/171049790.db2.gz SNKHEOKYMFDWGE-UHFFFAOYSA-N 0 3 194.234 0.729 40 0 ACABHN CC1(C)OC(C)(C)C1N 34289540 171054741 /nfs/dbraw/zinc/05/47/41/171054741.db2.gz PIZUBEVLRUUMIQ-UHFFFAOYSA-N 0 3 129.203 0.901 40 0 ACABHN Cc1ccccc1CN(C)C(=O)CN 35132951 171058327 /nfs/dbraw/zinc/05/83/27/171058327.db2.gz VBEUPOFYIPLGSS-UHFFFAOYSA-N 0 3 192.262 0.912 40 0 ACABHN CN1CCC2(CC1)CNC(=O)O2 36156109 171060095 /nfs/dbraw/zinc/06/00/95/171060095.db2.gz UUQAOUJPTFMURW-UHFFFAOYSA-N 0 3 170.212 0.191 40 0 in-vitro ACABHN Cn1nccc1CNC[C@H]1CCCO1 36901139 171061935 /nfs/dbraw/zinc/06/19/35/171061935.db2.gz HNIYWMKLUXSVHV-SNVBAGLBSA-N 0 3 195.266 0.689 40 0 ACABHN Cn1nccc1CNC[C@@H]1CCCO1 36901138 171062518 /nfs/dbraw/zinc/06/25/18/171062518.db2.gz HNIYWMKLUXSVHV-JTQLQIEISA-N 0 3 195.266 0.689 40 0 ACABHN CN1CCC(NCC(F)F)CC1 37755873 171066731 /nfs/dbraw/zinc/06/67/31/171066731.db2.gz JYJJBMQMTNTHKY-UHFFFAOYSA-N 0 3 178.226 0.935 40 0 ACABHN NC[C@@](O)(c1cc[nH]c1)C(F)(F)F 39947684 171079536 /nfs/dbraw/zinc/07/95/36/171079536.db2.gz IZBJXAQMSZIKAG-ZCFIWIBFSA-N 0 3 194.156 0.723 40 0 ACABHN NC[C@](O)(c1cc[nH]c1)C(F)(F)F 39947683 171079550 /nfs/dbraw/zinc/07/95/50/171079550.db2.gz IZBJXAQMSZIKAG-LURJTMIESA-N 0 3 194.156 0.723 40 0 ACABHN CN1CCCC[C@@H]1COCCO 79390599 171080162 /nfs/dbraw/zinc/08/01/62/171080162.db2.gz AIVKDPHZXPKXHI-SECBINFHSA-N 0 3 173.256 0.480 40 0 ACABHN CN(C)CCOc1ccc(N)nc1 40239817 171080173 /nfs/dbraw/zinc/08/01/73/171080173.db2.gz NQPXTODBJVFZKY-UHFFFAOYSA-N 0 3 181.239 0.604 40 0 ACABHN CN1CCC[C@@H](OCCO)C1 79390595 171080292 /nfs/dbraw/zinc/08/02/92/171080292.db2.gz OADFDQNTYDWWHN-MRVPVSSYSA-N 0 3 159.229 0.090 40 0 ACABHN CN1CCCC[C@H]1COCCO 79390600 171080744 /nfs/dbraw/zinc/08/07/44/171080744.db2.gz AIVKDPHZXPKXHI-VIFPVBQESA-N 0 3 173.256 0.480 40 0 ACABHN CN1CCC(C[NH2+]CC(=O)[O-])CC1 44518325 171090785 /nfs/dbraw/zinc/09/07/85/171090785.db2.gz JTWHZYOKFJLPBE-UHFFFAOYSA-N 0 3 186.255 0.002 40 0 ACABHN C[C@H]1CC([NH3+])(C(=O)[O-])C[C@@H](C)N1C 57354464 171100226 /nfs/dbraw/zinc/10/02/26/171100226.db2.gz JCMXBRFASQJWQK-AVSFMBPQSA-N 0 3 186.255 0.271 40 0 ACABHN FC(F)(F)[C@@H]1CCN=CN1 68592249 171104836 /nfs/dbraw/zinc/10/48/36/171104836.db2.gz GTTQXDRJBBZUDK-BYPYZUCNSA-N 0 3 152.119 0.939 40 0 ACABHN CN1CCC(c2nncn2C)CC1 72381213 171110797 /nfs/dbraw/zinc/11/07/97/171110797.db2.gz VWMHSNOGOWULJB-UHFFFAOYSA-N 0 3 180.255 0.624 40 0 ACABHN CN1CCC(OCCO)CC1 79390597 171121439 /nfs/dbraw/zinc/12/14/39/171121439.db2.gz MBUGVOPCRLBUQR-UHFFFAOYSA-N 0 3 159.229 0.090 40 0 in-vitro ACABHN CN1CCC2=C(CCC(=O)N2)C1 82728956 171124472 /nfs/dbraw/zinc/12/44/72/171124472.db2.gz FKAFNTPBVJPRCO-UHFFFAOYSA-N 0 3 166.224 0.486 40 0 ACABHN NCc1ccc2nccn2n1 82840052 171125565 /nfs/dbraw/zinc/12/55/65/171125565.db2.gz QHUJFPISKLSRTF-UHFFFAOYSA-N 0 3 148.169 0.188 40 0 ACABHN c1cnc([C@@H]2CNCCCO2)cn1 82871460 171126319 /nfs/dbraw/zinc/12/63/19/171126319.db2.gz XOXYCCANJJKJKP-VIFPVBQESA-N 0 3 179.223 0.528 40 0 ACABHN c1cnc([C@H]2CNCCCO2)cn1 82871461 171126423 /nfs/dbraw/zinc/12/64/23/171126423.db2.gz XOXYCCANJJKJKP-SECBINFHSA-N 0 3 179.223 0.528 40 0 ACABHN CN(C)c1nc(CN)c2ccccn12 82883584 171127055 /nfs/dbraw/zinc/12/70/55/171127055.db2.gz HVLJCGWIYFTFKM-UHFFFAOYSA-N 0 3 190.250 0.859 40 0 ACABHN OC1(Cc2ccccc2)CNC1 83824319 171130705 /nfs/dbraw/zinc/13/07/05/171130705.db2.gz ZRLRAMNAASQTMT-UHFFFAOYSA-N 0 3 163.220 0.563 40 0 ACABHN N=C1N[C@@H](Cc2ccccc2)CO1 83965045 171131734 /nfs/dbraw/zinc/13/17/34/171131734.db2.gz SZUHCSMQSXJMOW-VIFPVBQESA-N 0 3 176.219 0.943 40 0 ACABHN N=C1N[C@H](Cc2ccccc2)CO1 83965044 171131923 /nfs/dbraw/zinc/13/19/23/171131923.db2.gz SZUHCSMQSXJMOW-SECBINFHSA-N 0 3 176.219 0.943 40 0 ACABHN NC[C@](O)(c1ccco1)C1CC1 90397573 171133646 /nfs/dbraw/zinc/13/36/46/171133646.db2.gz GDBWTCJYDKHPOB-SECBINFHSA-N 0 3 167.208 0.836 40 0 ACABHN NC[C@@](O)(c1ccco1)C1CC1 90397574 171133848 /nfs/dbraw/zinc/13/38/48/171133848.db2.gz GDBWTCJYDKHPOB-VIFPVBQESA-N 0 3 167.208 0.836 40 0 ACABHN N=C1N[C@H]2C(=O)CCC[C@@H]2S1 91252901 171134319 /nfs/dbraw/zinc/13/43/19/171134319.db2.gz ZYDADERIVJFAQZ-WDSKDSINSA-N 0 3 170.237 0.538 40 0 ACABHN N=C1N[C@@H]2C(=O)CCC[C@H]2S1 91252898 171134690 /nfs/dbraw/zinc/13/46/90/171134690.db2.gz ZYDADERIVJFAQZ-PHDIDXHHSA-N 0 3 170.237 0.538 40 0 ACABHN N=C1N[C@@H]2C(=O)CCC[C@@H]2S1 91252899 171134697 /nfs/dbraw/zinc/13/46/97/171134697.db2.gz ZYDADERIVJFAQZ-NTSWFWBYSA-N 0 3 170.237 0.538 40 0 ACABHN N=C1N[C@H]2C(=O)CCC[C@H]2S1 91252900 171134702 /nfs/dbraw/zinc/13/47/02/171134702.db2.gz ZYDADERIVJFAQZ-RITPCOANSA-N 0 3 170.237 0.538 40 0 ACABHN N=C1NCNC=C1Br 90587667 171134737 /nfs/dbraw/zinc/13/47/37/171134737.db2.gz PFZBSCFSCZIKFK-UHFFFAOYSA-N 0 3 176.017 0.141 40 0 ACABHN COC(=O)C1CC[C@H](C)NC1=O 95096550 171135924 /nfs/dbraw/zinc/13/59/24/171135924.db2.gz AUTKYARKJOXHJY-WDSKDSINSA-N 0 3 171.196 0.074 40 0 ACABHN COC(=O)C1CC[C@@H](C)NC1=O 95096551 171135937 /nfs/dbraw/zinc/13/59/37/171135937.db2.gz AUTKYARKJOXHJY-PHDIDXHHSA-N 0 3 171.196 0.074 40 0 ACABHN COC(=O)C1CC[C@@H](C)NC1=O 95096549 171135955 /nfs/dbraw/zinc/13/59/55/171135955.db2.gz AUTKYARKJOXHJY-RITPCOANSA-N 0 3 171.196 0.074 40 0 ACABHN C[NH+]1CCC(n2cc(CN)nn2)CC1 95096501 171136098 /nfs/dbraw/zinc/13/60/98/171136098.db2.gz CQJMCJXAEBHVDJ-UHFFFAOYSA-N 0 3 195.270 0.004 40 0 ACABHN CN1CCC(n2cc(CN)nn2)CC1 95096501 171136100 /nfs/dbraw/zinc/13/61/00/171136100.db2.gz CQJMCJXAEBHVDJ-UHFFFAOYSA-N 0 3 195.270 0.004 40 0 ACABHN CN1CCC(n2cc(N)nn2)CC1 95097701 171136213 /nfs/dbraw/zinc/13/62/13/171136213.db2.gz LUNCMWQWHJOMCP-UHFFFAOYSA-N 0 3 181.243 0.127 40 0 ACABHN COC(=O)C1CC[C@H](C)NC1=O 95096552 171136361 /nfs/dbraw/zinc/13/63/61/171136361.db2.gz AUTKYARKJOXHJY-NTSWFWBYSA-N 0 3 171.196 0.074 40 0 ACABHN NC1(c2nc(CO)c[nH]2)CCC1 96509465 171141669 /nfs/dbraw/zinc/14/16/69/171141669.db2.gz XQQGPBGFOFENNT-UHFFFAOYSA-N 0 3 167.212 0.240 40 0 ACABHN CO[C@@H]1[C@@H](N)C12CCOCC2 96509569 171141910 /nfs/dbraw/zinc/14/19/10/171141910.db2.gz VCEKTHRYBQROFG-RNFRBKRXSA-N 0 3 157.213 0.139 40 0 ACABHN CO[C@@H]1[C@H](N)C12CCOCC2 96509567 171142036 /nfs/dbraw/zinc/14/20/36/171142036.db2.gz VCEKTHRYBQROFG-NKWVEPMBSA-N 0 3 157.213 0.139 40 0 ACABHN CO[C@@H]1[C@H](N)C12CCCC2 96509591 171142063 /nfs/dbraw/zinc/14/20/63/171142063.db2.gz SQROBBBSWMJFNA-NKWVEPMBSA-N 0 3 141.214 0.903 40 0 ACABHN CO[C@@H]1[C@H](N)C1(C)C 96509582 171142081 /nfs/dbraw/zinc/14/20/81/171142081.db2.gz CNRNYTDDDOKUOC-CRCLSJGQSA-N 0 3 115.176 0.369 40 0 ACABHN CN1CCc2[nH]c(=O)ccc2C1 96515765 171142120 /nfs/dbraw/zinc/14/21/20/171142120.db2.gz YMIHNICOLWKMKW-UHFFFAOYSA-N 0 3 164.208 0.363 40 0 ACABHN CO[C@@H]1[C@@H](N)C12CCCC2 96509593 171142134 /nfs/dbraw/zinc/14/21/34/171142134.db2.gz SQROBBBSWMJFNA-RNFRBKRXSA-N 0 3 141.214 0.903 40 0 ACABHN COC(=O)[C@H]1CN2CCC[C@@H]2CO1 98210261 171143155 /nfs/dbraw/zinc/14/31/55/171143155.db2.gz BTQWSGIBAROLHY-HTQZYQBOSA-N 0 3 185.223 0.023 40 0 ACABHN Cc1ccnc(N(C)N)c1 199550481 171158525 /nfs/dbraw/zinc/15/85/25/171158525.db2.gz QNOMUQGRFQXQOW-UHFFFAOYSA-N 0 3 137.186 0.700 40 0 ACABHN CN(C)C(=N)Cl 5508944 171160882 /nfs/dbraw/zinc/16/08/82/171160882.db2.gz AAIJIFVGZFZMOW-UHFFFAOYSA-N 0 3 106.556 0.722 40 0 ACABHN NCC1=CN=CN2C=CC=C[C@@H]12 169748325 171165868 /nfs/dbraw/zinc/16/58/68/171165868.db2.gz BBBFQKVLALALIS-VIFPVBQESA-N 0 3 161.208 0.625 40 0 ACABHN NCC1=CN=CN2C=CC=C[C@H]12 169748326 171166123 /nfs/dbraw/zinc/16/61/23/171166123.db2.gz BBBFQKVLALALIS-SECBINFHSA-N 0 3 161.208 0.625 40 0 ACABHN CC[C@@H](C)C(=O)N1CCCNCC1 22162392 171171987 /nfs/dbraw/zinc/17/19/87/171171987.db2.gz OTUUVXZGTJVNFC-SECBINFHSA-N 0 3 184.283 0.854 40 0 ACABHN COC(=O)C1CC[C@@H](C2CC2)NC1=O 217681694 171181424 /nfs/dbraw/zinc/18/14/24/171181424.db2.gz ZBJHKFNRIHGEQZ-SFYZADRCSA-N 0 3 197.234 0.464 40 0 ACABHN COC(=O)C1CC[C@H](C2CC2)NC1=O 217681518 171181502 /nfs/dbraw/zinc/18/15/02/171181502.db2.gz ZBJHKFNRIHGEQZ-HTQZYQBOSA-N 0 3 197.234 0.464 40 0 ACABHN COC(=O)C1CC[C@H](C2CC2)NC1=O 217681611 171181637 /nfs/dbraw/zinc/18/16/37/171181637.db2.gz ZBJHKFNRIHGEQZ-JGVFFNPUSA-N 0 3 197.234 0.464 40 0 ACABHN COC(=O)C1CC[C@@H](C2CC2)NC1=O 217681771 171181835 /nfs/dbraw/zinc/18/18/35/171181835.db2.gz ZBJHKFNRIHGEQZ-YUMQZZPRSA-N 0 3 197.234 0.464 40 0 ACABHN CN(C)c1nc(CN)c2n1CCCC2 218890512 171182482 /nfs/dbraw/zinc/18/24/82/171182482.db2.gz ZEHZOFUNMHPLNN-UHFFFAOYSA-N 0 3 194.282 0.744 40 0 ACABHN COC(=O)[C@H]1CN2CCC[C@H]2CO1 238850469 171186762 /nfs/dbraw/zinc/18/67/62/171186762.db2.gz BTQWSGIBAROLHY-JGVFFNPUSA-N 0 3 185.223 0.023 40 0 ACABHN C1CNC2(COC1)CSC2 306145869 171190760 /nfs/dbraw/zinc/19/07/60/171190760.db2.gz UENCMJSIOZLAOI-UHFFFAOYSA-N 0 3 159.254 0.482 40 0 ACABHN Cn1nccc1CNCCCCO 70904611 171195082 /nfs/dbraw/zinc/19/50/82/171195082.db2.gz FSJZTYLIQLJZJX-UHFFFAOYSA-N 0 3 183.255 0.282 40 0 ACABHN CN1CCC(NC(=O)N(C)C)CC1 60313114 171197049 /nfs/dbraw/zinc/19/70/49/171197049.db2.gz WDMQNQCBLXTVOL-UHFFFAOYSA-N 0 3 185.271 0.352 40 0 ACABHN C1CNC2NCCCC2C1 19332012 171213361 /nfs/dbraw/zinc/21/33/61/171213361.db2.gz PIHAUZGWAXLKCA-UHFFFAOYSA-N 0 3 140.230 0.696 40 0 ACABHN CN(C)CCOc1ccc(N)c(N)c1 26511098 171215933 /nfs/dbraw/zinc/21/59/33/171215933.db2.gz FOQMUVRIBLMRNQ-UHFFFAOYSA-N 0 3 195.266 0.791 40 0 ACABHN [NH3+]Cc1ccc2c(c1)C(=O)[N-]C2=O 78220250 171219862 /nfs/dbraw/zinc/21/98/62/171219862.db2.gz QBBANBUPXAIDCU-UHFFFAOYSA-N 0 3 176.175 0.029 40 0 ACABHN NCC(=O)N1CCC[C@H]2CCC[C@H]21 83700533 171222969 /nfs/dbraw/zinc/22/29/69/171222969.db2.gz YKIXPMVWSVTGBV-RKDXNWHRSA-N 0 3 182.267 0.736 40 0 ACABHN NCC(=O)N1CCC[C@@H]2CCC[C@@H]21 83700541 171222976 /nfs/dbraw/zinc/22/29/76/171222976.db2.gz YKIXPMVWSVTGBV-IUCAKERBSA-N 0 3 182.267 0.736 40 0 ACABHN NCC(=O)N1CCC[C@H]2CCC[C@@H]21 83700539 171223011 /nfs/dbraw/zinc/22/30/11/171223011.db2.gz YKIXPMVWSVTGBV-BDAKNGLRSA-N 0 3 182.267 0.736 40 0 ACABHN NCC(=O)N1CCC[C@@H]2CCC[C@H]21 83700536 171223551 /nfs/dbraw/zinc/22/35/51/171223551.db2.gz YKIXPMVWSVTGBV-DTWKUNHWSA-N 0 3 182.267 0.736 40 0 ACABHN CC(C)(O)[C@@H](F)CN 149560160 344067594 /nfs/dbraw/zinc/06/75/94/344067594.db2.gz QNFKDKWENVIYDB-BYPYZUCNSA-N 0 3 121.155 0.054 40 0 ACABHN CC(C)[C@H](N)C(=O)C1CC1 149614570 344068762 /nfs/dbraw/zinc/06/87/62/344068762.db2.gz OIUXRCBKXRFLIY-ZETCQYMHSA-N 0 3 141.214 0.949 40 0 ACABHN CCn1nccc1CNCCN(C)C 160203256 344159694 /nfs/dbraw/zinc/15/96/94/344159694.db2.gz JAWLZIZXZMBUGR-UHFFFAOYSA-N 0 3 196.298 0.554 40 0 ACABHN COCCOc1cnccc1CN 162461535 344209130 /nfs/dbraw/zinc/20/91/30/344209130.db2.gz ILZOBRGOICCGIU-UHFFFAOYSA-N 0 3 182.223 0.566 40 0 ACABHN CN1CCC(CC(=O)N(C)C)CC1 168468973 344331337 /nfs/dbraw/zinc/33/13/37/344331337.db2.gz YHVJIKPEGLMQIT-UHFFFAOYSA-N 0 3 184.283 0.807 40 0 ACABHN CC[C@@H]1C[C@@H](O)CN1CCF 217875173 344407539 /nfs/dbraw/zinc/40/75/39/344407539.db2.gz MXKKVEPSYNPNCA-HTQZYQBOSA-N 0 3 161.220 0.801 40 0 ACABHN CC[C@@H]1C[C@H](O)CN1CCF 217875335 344407549 /nfs/dbraw/zinc/40/75/49/344407549.db2.gz MXKKVEPSYNPNCA-SFYZADRCSA-N 0 3 161.220 0.801 40 0 ACABHN CC(C)N1C[C@@H]2NCCO[C@@H]2C1 218698218 344415201 /nfs/dbraw/zinc/41/52/01/344415201.db2.gz QLOLGDLXFSSXPP-DTWKUNHWSA-N 0 3 170.256 0.067 40 0 ACABHN CC(=O)N1[C@@H](C)[C@H](C)N[C@@H](C)[C@@H]1C 225620064 344483695 /nfs/dbraw/zinc/48/36/95/344483695.db2.gz VSXCRGOTCLUJJF-JBDRJPRFSA-N 0 3 184.283 0.992 40 0 ACABHN Cc1c(CNCCCCO)cnn1C 235754834 344765676 /nfs/dbraw/zinc/76/56/76/344765676.db2.gz QVFQNIVJCUECDH-UHFFFAOYSA-N 0 3 197.282 0.591 40 0 ACABHN COC(=O)[C@@H]1[C@H]2CCCN[C@H]21 250433444 344833977 /nfs/dbraw/zinc/83/39/77/344833977.db2.gz UZUQEDOJHUVIDO-FSDSQADBSA-N 0 3 155.197 0.157 40 0 ACABHN CNC(=O)c1c[nH]nc1[C@H]1CCCN1 257267903 344941643 /nfs/dbraw/zinc/94/16/43/344941643.db2.gz MJJMHLSKGSOMDJ-SSDOTTSWSA-N 0 3 194.238 0.194 40 0 ACABHN CN1CCC(O)(/C=C/C(C)(C)O)CC1 5395812 207351278 /nfs/dbraw/zinc/35/12/78/207351278.db2.gz MDEMKWKVCVYHON-SNAWJCMRSA-N 0 3 199.294 0.770 40 0 ACABHN CCOC(=O)/C=C1\CCNC[C@@H]1F 584905896 346753063 /nfs/dbraw/zinc/75/30/63/346753063.db2.gz WXHCYTYDTLSRIT-IVGLGHLBSA-N 0 3 187.214 0.807 40 0 ACABHN O[C@H]1CCCN(CCn2cccn2)C1 49572739 351547603 /nfs/dbraw/zinc/54/76/03/351547603.db2.gz RHRYLZARNVZMTK-JTQLQIEISA-N 0 3 195.266 0.340 40 0 ACABHN C[C@@](N)(CO)c1cccs1 70453231 351603910 /nfs/dbraw/zinc/60/39/10/351603910.db2.gz FUDLYGUTUCYVNS-SSDOTTSWSA-N 0 3 157.238 0.914 40 0 ACABHN CN1CCC(c2cc(N)n[nH]2)CC1 259651839 351877423 /nfs/dbraw/zinc/87/74/23/351877423.db2.gz HFITWIILBJCFJJ-UHFFFAOYSA-N 0 3 180.255 0.801 40 0 ACABHN OC1CCC(NCCF)CC1 306998038 351980187 /nfs/dbraw/zinc/98/01/87/351980187.db2.gz ARTSFXMGYOPYLP-UHFFFAOYSA-N 0 3 161.220 0.849 40 0 ACABHN C[C@@H](N)C(=O)N1C2CCC1CC2 225816132 325630593 /nfs/dbraw/zinc/63/05/93/325630593.db2.gz NOIQBBMSFGUHHH-JECWYVHBSA-N 0 3 168.240 0.487 40 0 ACABHN CC[C@H](O)CNCc1ccncc1 37688656 325599876 /nfs/dbraw/zinc/59/98/76/325599876.db2.gz PFHOZIUPYGLIBS-JTQLQIEISA-N 0 3 180.251 0.942 40 0 ACABHN CCCCN(C)C(=O)CNC1CC1 37395059 325600009 /nfs/dbraw/zinc/60/00/09/325600009.db2.gz GTEJFWCUZCATJF-UHFFFAOYSA-N 0 3 184.283 0.997 40 0 ACABHN Cc1nn(C)c(Cl)c1CN 40538463 325602064 /nfs/dbraw/zinc/60/20/64/325602064.db2.gz NBWUVGBLPKAILZ-UHFFFAOYSA-N 0 3 159.620 0.841 40 0 ACABHN CC[C@H](C)CNC(=O)CNC 54473175 325603151 /nfs/dbraw/zinc/60/31/51/325603151.db2.gz UYBCMAGNJCECRP-ZETCQYMHSA-N 0 3 158.245 0.368 40 0 ACABHN CC[C@@H](C)CNC(=O)CNC 54473173 325603294 /nfs/dbraw/zinc/60/32/94/325603294.db2.gz UYBCMAGNJCECRP-SSDOTTSWSA-N 0 3 158.245 0.368 40 0 ACABHN FC1(F)COC2(CNC2)C1 104551703 325617377 /nfs/dbraw/zinc/61/73/77/325617377.db2.gz GJAUUPPAJTVUHL-UHFFFAOYSA-N 0 3 149.140 0.384 40 0 ACABHN OC1(CC2CC2)CNC1 149862005 325625007 /nfs/dbraw/zinc/62/50/07/325625007.db2.gz BLWBMCVVWDACGL-UHFFFAOYSA-N 0 3 127.187 0.121 40 0 ACABHN CC(C)[C@@H](N)C(=O)C1CC1 159582585 325625161 /nfs/dbraw/zinc/62/51/61/325625161.db2.gz OIUXRCBKXRFLIY-SSDOTTSWSA-N 0 3 141.214 0.949 40 0 ACABHN NCc1ccc2c(n1)CCO2 214891615 325627617 /nfs/dbraw/zinc/62/76/17/325627617.db2.gz XEWYSEPXQZJGMA-UHFFFAOYSA-N 0 3 150.181 0.475 40 0 ACABHN NCC(=O)N1C2CCC1CC2 225816179 325630471 /nfs/dbraw/zinc/63/04/71/325630471.db2.gz BLOJKGPHTWBLHR-UHFFFAOYSA-N 0 3 154.213 0.099 40 0 ACABHN C[C@@H]1CN[C@H]2CCC[C@H]2O1 252470063 325635177 /nfs/dbraw/zinc/63/51/77/325635177.db2.gz XPEYZSODBOTKKV-GJMOJQLCSA-N 0 3 141.214 0.916 40 0 ACABHN CC1(C)CO[C@](C)(CN)N1O 503950057 325643975 /nfs/dbraw/zinc/64/39/75/325643975.db2.gz RMWSDEGPLPDGED-SSDOTTSWSA-N 0 3 159.209 0.118 40 0 ACABHN O=C1[C@H]2CC3C[C@@H]1CN(C3)C2 332488 342933567 /nfs/dbraw/zinc/93/35/67/342933567.db2.gz XGZKYPXTXBKQTM-IEESLHIDSA-N 0 3 151.209 0.527 40 0 ACABHN CC1(C)[C@@H]2CCN[C@@]1(C)NC(=O)C2 1585880 342949125 /nfs/dbraw/zinc/94/91/25/342949125.db2.gz VMOHGWBIUZXTJB-XCBNKYQSSA-N 0 3 182.267 0.858 40 0 ACABHN CN(C)CC(CN(C)C)C(=O)C1CC1 1651882 342954557 /nfs/dbraw/zinc/95/45/57/342954557.db2.gz PEFZPXJYZOSEFE-UHFFFAOYSA-N 0 3 198.310 0.705 40 0 ACABHN CN1CC[C@]2(O)OCCC[C@@H]2C1 1706740 342960837 /nfs/dbraw/zinc/96/08/37/342960837.db2.gz KFMITKWTVILOJC-BDAKNGLRSA-N 0 3 171.240 0.437 40 0 ACABHN CN1CC[C@H]2CCCCN2CC1=O 1717677 342962028 /nfs/dbraw/zinc/96/20/28/342962028.db2.gz NMHUKABQLSIYLC-SECBINFHSA-N 0 3 182.267 0.703 40 0 ACABHN CCC(=O)OCCN(C)C 1736017 342963322 /nfs/dbraw/zinc/96/33/22/342963322.db2.gz UVSPBAFXKQMDBG-UHFFFAOYSA-N 0 3 145.202 0.501 40 0 ACABHN CN(C)CCSCCO 1736529 342963344 /nfs/dbraw/zinc/96/33/44/342963344.db2.gz CHTMWEOOCHRCKO-UHFFFAOYSA-N 0 3 149.259 0.274 40 0 in-vitro ACABHN CCCC(=O)OCCN(C)C 1736020 342963357 /nfs/dbraw/zinc/96/33/57/342963357.db2.gz NCOVMJHPLAYTJS-UHFFFAOYSA-N 0 3 159.229 0.891 40 0 ACABHN Cc1nc(N(C)C)nc(N)c1N 1845463 342964864 /nfs/dbraw/zinc/96/48/64/342964864.db2.gz DSALXPVMQZNZRN-UHFFFAOYSA-N 0 3 167.216 0.015 40 0 ACABHN CN(C)C[C@@H](O)c1ccc(N)cc1 1853581 342965187 /nfs/dbraw/zinc/96/51/87/342965187.db2.gz CINBORSIEJDADO-SNVBAGLBSA-N 0 3 180.251 0.864 40 0 ACABHN CN(C)C[C@H](O)c1ccc(N)cc1 1853580 342965199 /nfs/dbraw/zinc/96/51/99/342965199.db2.gz CINBORSIEJDADO-JTQLQIEISA-N 0 3 180.251 0.864 40 0 ACABHN CCC1C=CC(=O)O1 2038651 342968172 /nfs/dbraw/zinc/96/81/72/342968172.db2.gz GOUILHYTHSOMQJ-RXMQYKEDSA-N 0 3 112.128 0.878 40 0 in-vitro ACABHN CCC1C=CC(=O)O1 2038650 342968348 /nfs/dbraw/zinc/96/83/48/342968348.db2.gz GOUILHYTHSOMQJ-YFKPBYRVSA-N 0 3 112.128 0.878 40 0 in-vitro ACABHN Cc1cc2c(c(=O)[nH]1)CN(C)CC2 2121475 342969690 /nfs/dbraw/zinc/96/96/90/342969690.db2.gz KTQAQKAGNIORCY-UHFFFAOYSA-N 0 3 178.235 0.671 40 0 biogenic ACABHN CN1[C@@H]2C=C[C@H]1CC(O)C2 2389808 342971833 /nfs/dbraw/zinc/97/18/33/342971833.db2.gz GXSKBBRWKUAYEJ-DHBOJHSNSA-N 0 3 139.198 0.380 40 0 ACABHN CCn1nc(C)cc1CN 2523116 342974167 /nfs/dbraw/zinc/97/41/67/342974167.db2.gz CRKVANJUTCKFTC-UHFFFAOYSA-N 0 3 139.202 0.670 40 0 in-vitro ACABHN CN(C)CCNC(=O)c1cccnc1 3164686 342981552 /nfs/dbraw/zinc/98/15/52/342981552.db2.gz CGGHOMIUERVULC-UHFFFAOYSA-N 0 3 193.250 0.373 40 0 ACABHN CN(C)C[C@]12C=C[C@H](C[C@@H](O)C1)O2 3851616 342984962 /nfs/dbraw/zinc/98/49/62/342984962.db2.gz UGZRZIIWQGWGKL-BBBLOLIVSA-N 0 3 183.251 0.397 40 0 ACABHN CN(C)C[C@]12C=C[C@](C)(C[C@H](O)C1)O2 3851618 342984971 /nfs/dbraw/zinc/98/49/71/342984971.db2.gz JLNGINVVRZJOQY-AXFHLTTASA-N 0 3 197.278 0.787 40 0 ACABHN CN(C)C[C@]12C=C[C@H](CC(=O)C1)O2 3851621 342984981 /nfs/dbraw/zinc/98/49/81/342984981.db2.gz QJSYDZJVWFTJEM-ZJUUUORDSA-N 0 3 181.235 0.605 40 0 ACABHN CN(C)C[C@@]12C=C[C@@H](C[C@@H](O)C1)O2 3851614 342985118 /nfs/dbraw/zinc/98/51/18/342985118.db2.gz UGZRZIIWQGWGKL-KXUCPTDWSA-N 0 3 183.251 0.397 40 0 ACABHN CN(C)C[C@@]12C=C[C@@](C)(CC(=O)C1)O2 3851624 342985129 /nfs/dbraw/zinc/98/51/29/342985129.db2.gz RHOSJXROBRGAPN-WDEREUQCSA-N 0 3 195.262 0.995 40 0 ACABHN CN(C)C[C@]12C=C[C@](C)(CC(=O)C1)O2 3851622 342985145 /nfs/dbraw/zinc/98/51/45/342985145.db2.gz RHOSJXROBRGAPN-MNOVXSKESA-N 0 3 195.262 0.995 40 0 ACABHN CN1CC[C@@]2(O)OCCC[C@@H]2C1 4428999 342991725 /nfs/dbraw/zinc/99/17/25/342991725.db2.gz KFMITKWTVILOJC-RKDXNWHRSA-N 0 3 171.240 0.437 40 0 ACABHN CN(C)[C@H]1CCCCNC1=O 4521419 342992256 /nfs/dbraw/zinc/99/22/56/342992256.db2.gz CFZGIDYCUWFUJR-ZETCQYMHSA-N 0 3 156.229 0.217 40 0 ACABHN C[C@]12CCCC[C@@H]1C(C(N)=O)C(=O)O2 4990960 342997818 /nfs/dbraw/zinc/99/78/18/342997818.db2.gz QMEOPURJUMOBSX-XSSZXYGBSA-N 0 3 197.234 0.594 40 0 ACABHN C[C@@]12CCCC[C@H]1C(C(N)=O)C(=O)O2 4990961 342997834 /nfs/dbraw/zinc/99/78/34/342997834.db2.gz QMEOPURJUMOBSX-NYNCVSEMSA-N 0 3 197.234 0.594 40 0 ACABHN C[C@@]12CCCC[C@@H]1C(C(N)=O)C(=O)O2 4990958 342997838 /nfs/dbraw/zinc/99/78/38/342997838.db2.gz QMEOPURJUMOBSX-BRDIYROLSA-N 0 3 197.234 0.594 40 0 ACABHN C[C@H]1[C@@H](O)CN1C(C)(C)C 5105209 342998628 /nfs/dbraw/zinc/99/86/28/342998628.db2.gz XIKNVZCYMOPOSS-BQBZGAKWSA-N 0 3 143.230 0.850 40 0 ACABHN C[C@H](O)CNCc1ccccn1 5141539 342999118 /nfs/dbraw/zinc/99/91/18/342999118.db2.gz SVJCONVIKRDPJV-QMMMGPOBSA-N 0 3 166.224 0.552 40 0 ACABHN CN(C)CCN1CCCC1=O 5248066 343000400 /nfs/dbraw/zinc/00/04/00/343000400.db2.gz XAANDCRXSFMGQL-UHFFFAOYSA-N 0 3 156.229 0.170 40 0 ACABHN CC1=NN(C(=N)N)[C@](C)(O)C1(C)C 5416563 343002350 /nfs/dbraw/zinc/00/23/50/343002350.db2.gz SBKGTRLCJABSFB-MRVPVSSYSA-N 0 3 184.243 0.306 40 0 ACABHN C[C@H](O)CNCc1cccnc1 5911943 343009477 /nfs/dbraw/zinc/00/94/77/343009477.db2.gz JEGXBSNUBNRUHD-QMMMGPOBSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@H](O)CNCc1ccncc1 5911946 343009565 /nfs/dbraw/zinc/00/95/65/343009565.db2.gz AMSSEAYOHAZSNJ-QMMMGPOBSA-N 0 3 166.224 0.552 40 0 ACABHN CC1(C)C[C@]2(C)NCCN2C(=S)N1 6634199 343015517 /nfs/dbraw/zinc/01/55/17/343015517.db2.gz CZRQBZCRPYXRLZ-SECBINFHSA-N 0 3 199.323 0.665 40 0 ACABHN C[C@H](O)CNCc1cccn1C 8498070 343018737 /nfs/dbraw/zinc/01/87/37/343018737.db2.gz XDOFAZBKGIFXIU-QMMMGPOBSA-N 0 3 168.240 0.496 40 0 ACABHN CCc1nc(C)cc(NN)n1 8731061 343020818 /nfs/dbraw/zinc/02/08/18/343020818.db2.gz HLWCKMMTVAGECQ-UHFFFAOYSA-N 0 3 152.201 0.633 40 0 ACABHN CN(C)CCNc1ccc(N)cn1 11568707 343022544 /nfs/dbraw/zinc/02/25/44/343022544.db2.gz AASLFZACKQKOAQ-UHFFFAOYSA-N 0 3 180.255 0.637 40 0 ACABHN CCCNC(=O)[C@@H](N)CCSC 11754904 343024482 /nfs/dbraw/zinc/02/44/82/343024482.db2.gz SPZDSBWTZIJQRP-ZETCQYMHSA-N 0 3 190.312 0.593 40 0 ACABHN Cc1cccc(NC(=O)[C@H](C)N)n1 11805352 343025083 /nfs/dbraw/zinc/02/50/83/343025083.db2.gz VMAWWBHCCDMQMC-ZETCQYMHSA-N 0 3 179.223 0.676 40 0 ACABHN C[C@H](N)C(=O)Nc1ccccn1 11805448 343025191 /nfs/dbraw/zinc/02/51/91/343025191.db2.gz BCZMGGOFVZDAQO-LURJTMIESA-N 0 3 165.196 0.367 40 0 ACABHN Cc1cc(C)c(CN)c(N)n1 11919510 343026570 /nfs/dbraw/zinc/02/65/70/343026570.db2.gz YIBATIFWEVKVHL-UHFFFAOYSA-N 0 3 151.213 0.739 40 0 ACABHN Cc1cc(NC(=O)[C@@H](N)C(C)C)no1 11953899 343027136 /nfs/dbraw/zinc/02/71/36/343027136.db2.gz QSVLEIWBYWIUPM-QMMMGPOBSA-N 0 3 197.238 0.905 40 0 ACABHN Cc1cccc(CNC(=O)CN)c1 11956657 343027311 /nfs/dbraw/zinc/02/73/11/343027311.db2.gz KVUWRWQMXLSQHK-UHFFFAOYSA-N 0 3 178.235 0.570 40 0 ACABHN Cc1ccc(CNC(=O)CN)cc1 11956662 343027390 /nfs/dbraw/zinc/02/73/90/343027390.db2.gz NRUUHTYYNJGCQQ-UHFFFAOYSA-N 0 3 178.235 0.570 40 0 ACABHN C[C@H](N)C(=O)NCc1ccc(F)cc1 11957425 343027541 /nfs/dbraw/zinc/02/75/41/343027541.db2.gz DIRFUKHJIMZKPZ-ZETCQYMHSA-N 0 3 196.225 0.789 40 0 ACABHN Cc1cccc(CNC(=O)[C@H](C)N)c1 11957403 343027551 /nfs/dbraw/zinc/02/75/51/343027551.db2.gz SMKSXFDBNZKYMV-VIFPVBQESA-N 0 3 192.262 0.958 40 0 ACABHN CC[C@H](C)[C@H](N)C(=O)N1CCCC1 11959221 343027574 /nfs/dbraw/zinc/02/75/74/343027574.db2.gz IMCMJLZQYAUSFW-IUCAKERBSA-N 0 3 184.283 0.982 40 0 ACABHN Cc1ccc(CNC(=O)[C@H](C)N)cc1 11957409 343027643 /nfs/dbraw/zinc/02/76/43/343027643.db2.gz KYVYBUUMXKYYSV-VIFPVBQESA-N 0 3 192.262 0.958 40 0 ACABHN CCCNC(=O)[C@@H](N)CC(C)C 11960860 343027682 /nfs/dbraw/zinc/02/76/82/343027682.db2.gz AOCMGSAEDNRBKZ-QMMMGPOBSA-N 0 3 172.272 0.886 40 0 ACABHN C[C@H](N)C(=O)NCc1ccccc1F 11957420 343027872 /nfs/dbraw/zinc/02/78/72/343027872.db2.gz NOLJGQIBRHILEF-ZETCQYMHSA-N 0 3 196.225 0.789 40 0 ACABHN Cc1nn(C(C)C)cc1CNCCO 12398116 343030048 /nfs/dbraw/zinc/03/00/48/343030048.db2.gz FJZVKKGNCASSGI-UHFFFAOYSA-N 0 3 197.282 0.854 40 0 ACABHN CC[C@H](C)n1cc(CNCCO)cn1 12398063 343030129 /nfs/dbraw/zinc/03/01/29/343030129.db2.gz IYUZMSKURKXQBA-VIFPVBQESA-N 0 3 197.282 0.936 40 0 ACABHN CCn1ncc(CNCCO)c1C 12398084 343030246 /nfs/dbraw/zinc/03/02/46/343030246.db2.gz ISGXDRLOIVNWIX-UHFFFAOYSA-N 0 3 183.255 0.293 40 0 ACABHN Cc1c(CNC2CC2)cnn1C 12396907 343030250 /nfs/dbraw/zinc/03/02/50/343030250.db2.gz RBROTMKJNIUDJF-UHFFFAOYSA-N 0 3 165.240 0.981 40 0 ACABHN CCn1cc(CNCCO)c(C)n1 12398082 343030257 /nfs/dbraw/zinc/03/02/57/343030257.db2.gz HDYGUEBEJGUVBV-UHFFFAOYSA-N 0 3 183.255 0.293 40 0 ACABHN CCc1c(CN)cnn1CC 12399003 343030436 /nfs/dbraw/zinc/03/04/36/343030436.db2.gz PABNVCDBGORCJK-UHFFFAOYSA-N 0 3 153.229 0.924 40 0 ACABHN CN(C)C[C@@]12C=C[C@@H](C[C@H](O)C1)O2 13410215 343034685 /nfs/dbraw/zinc/03/46/85/343034685.db2.gz UGZRZIIWQGWGKL-LPEHRKFASA-N 0 3 183.251 0.397 40 0 ACABHN COC(=O)[C@H]1CN2CC[C@@H]1C2 13884430 343037656 /nfs/dbraw/zinc/03/76/56/343037656.db2.gz LVBCACDXSOCLCG-RQJHMYQMSA-N 0 3 155.197 0.111 40 0 ACABHN C[C@H]1CN[C@H]2CCC[C@@H]2O1 18504279 343048496 /nfs/dbraw/zinc/04/84/96/343048496.db2.gz XPEYZSODBOTKKV-FXQIFTODSA-N 0 3 141.214 0.916 40 0 ACABHN CCCNC(=O)CNC1CC1 19263525 343052380 /nfs/dbraw/zinc/05/23/80/343052380.db2.gz RQMCPQWABVOMLC-UHFFFAOYSA-N 0 3 156.229 0.265 40 0 ACABHN CCCCC(=O)N1CCCNCC1 19267324 343052383 /nfs/dbraw/zinc/05/23/83/343052383.db2.gz ZYXRPEBLBCNSPW-UHFFFAOYSA-N 0 3 184.283 0.999 40 0 ACABHN CC(C)NC(=O)CNC1CC1 19271576 343052522 /nfs/dbraw/zinc/05/25/22/343052522.db2.gz GBHSAXHZPUPJQH-UHFFFAOYSA-N 0 3 156.229 0.263 40 0 ACABHN CC(C)NCC(=O)NC1CC1 19265745 343052582 /nfs/dbraw/zinc/05/25/82/343052582.db2.gz PGUJLXPQWBSLAZ-UHFFFAOYSA-N 0 3 156.229 0.263 40 0 ACABHN CN1CCN(CC(C)(C)O)CC1 19364556 343053272 /nfs/dbraw/zinc/05/32/72/343053272.db2.gz PNNRTDSPMKNGDO-UHFFFAOYSA-N 0 3 172.272 0.005 40 0 ACABHN CCCN1CCN(CCO)C[C@@H]1C 19366402 343053367 /nfs/dbraw/zinc/05/33/67/343053367.db2.gz DIMGKEGPKQTOAP-JTQLQIEISA-N 0 3 186.299 0.395 40 0 ACABHN CN(C)C[C@H]1[C@@H](O)C2CCN1CC2 19366216 343053501 /nfs/dbraw/zinc/05/35/01/343053501.db2.gz QCSQYKDYQANCJV-UWVGGRQHSA-N 0 3 184.283 0.003 40 0 ACABHN CN(C)C[C@@H]1[C@H](O)C2CCN1CC2 19366220 343053522 /nfs/dbraw/zinc/05/35/22/343053522.db2.gz QCSQYKDYQANCJV-NXEZZACHSA-N 0 3 184.283 0.003 40 0 ACABHN CN(C)C[C@@H]1[C@@H](O)C2CCN1CC2 19366217 343053590 /nfs/dbraw/zinc/05/35/90/343053590.db2.gz QCSQYKDYQANCJV-ZJUUUORDSA-N 0 3 184.283 0.003 40 0 ACABHN CN(C)C[C@H]1[C@H](O)C2CCN1CC2 19366219 343053604 /nfs/dbraw/zinc/05/36/04/343053604.db2.gz QCSQYKDYQANCJV-VHSXEESVSA-N 0 3 184.283 0.003 40 0 ACABHN CNCC(=O)Nc1ccccc1F 19384653 343054059 /nfs/dbraw/zinc/05/40/59/343054059.db2.gz LGLXYYXPNUVHSR-UHFFFAOYSA-N 0 3 182.198 0.984 40 0 ACABHN CNC(=O)[C@H]1CCC[C@@H](C)N1 19434496 343054934 /nfs/dbraw/zinc/05/49/34/343054934.db2.gz IJZPHJGVLWMUSY-RNFRBKRXSA-N 0 3 156.229 0.263 40 0 ACABHN CNC(=O)[C@@H]1CCC[C@H](C)N1 19434498 343054959 /nfs/dbraw/zinc/05/49/59/343054959.db2.gz IJZPHJGVLWMUSY-BQBZGAKWSA-N 0 3 156.229 0.263 40 0 ACABHN CNC(=O)[C@@H]1CCC[C@@H](C)N1 19434494 343055142 /nfs/dbraw/zinc/05/51/42/343055142.db2.gz IJZPHJGVLWMUSY-RQJHMYQMSA-N 0 3 156.229 0.263 40 0 ACABHN CC[C@H](C)[C@@H](N)C(=O)N1CCCC1 19434532 343055206 /nfs/dbraw/zinc/05/52/06/343055206.db2.gz IMCMJLZQYAUSFW-DTWKUNHWSA-N 0 3 184.283 0.982 40 0 ACABHN C[C@H]1CCC[C@H](C(N)=O)N1 19483547 343056126 /nfs/dbraw/zinc/05/61/26/343056126.db2.gz HFYKELFWTYUAGF-NTSWFWBYSA-N 0 3 142.202 0.002 40 0 ACABHN C[C@H]1CCC[C@@H](C(N)=O)N1 19483544 343056175 /nfs/dbraw/zinc/05/61/75/343056175.db2.gz HFYKELFWTYUAGF-WDSKDSINSA-N 0 3 142.202 0.002 40 0 ACABHN C[C@H](N)C(=O)Nc1nccs1 19482302 343056293 /nfs/dbraw/zinc/05/62/93/343056293.db2.gz QQIDQCPLAQSUOJ-BYPYZUCNSA-N 0 3 171.225 0.429 40 0 ACABHN CCCCCNC(=O)CNC 19480354 343056415 /nfs/dbraw/zinc/05/64/15/343056415.db2.gz KPEZHLLQZRHRJR-UHFFFAOYSA-N 0 3 158.245 0.512 40 0 ACABHN CC[C@H](C)[C@@H](N)C(=O)NCCOC 19504353 343056525 /nfs/dbraw/zinc/05/65/25/343056525.db2.gz SGHHEAADMPCZKO-JGVFFNPUSA-N 0 3 188.271 0.122 40 0 ACABHN CNCC(=O)NCCC(C)C 19488621 343056581 /nfs/dbraw/zinc/05/65/81/343056581.db2.gz ZYLJAWDDDLIDHQ-UHFFFAOYSA-N 0 3 158.245 0.368 40 0 ACABHN Cc1cc(NC(=O)[C@H](N)C(C)C)no1 19510609 343057212 /nfs/dbraw/zinc/05/72/12/343057212.db2.gz QSVLEIWBYWIUPM-MRVPVSSYSA-N 0 3 197.238 0.905 40 0 ACABHN CNC(=O)c1cc([C@H]2CCCN2)n[nH]1 19686743 343058433 /nfs/dbraw/zinc/05/84/33/343058433.db2.gz UNZSVINSQLJLNP-ZCFIWIBFSA-N 0 3 194.238 0.194 40 0 ACABHN CC(C)N1CCN(C)CC1 19872680 343062426 /nfs/dbraw/zinc/06/24/26/343062426.db2.gz ODIQTOYGORNLPE-UHFFFAOYSA-N 0 3 142.246 0.642 40 0 ACABHN CN(C)CCNCc1cnn(C)c1 20074878 343067305 /nfs/dbraw/zinc/06/73/05/343067305.db2.gz XCYKHMYQICFPPU-UHFFFAOYSA-N 0 3 182.271 0.071 40 0 ACABHN CN(Cc1cccc(F)c1)C(=O)CN 20266696 343070462 /nfs/dbraw/zinc/07/04/62/343070462.db2.gz MFVGNPUCJODPNJ-UHFFFAOYSA-N 0 3 196.225 0.743 40 0 ACABHN Cc1ccc(CN(C)C(=O)CN)cc1 20264590 343070516 /nfs/dbraw/zinc/07/05/16/343070516.db2.gz ZNNFLYHLVMBQNR-UHFFFAOYSA-N 0 3 192.262 0.912 40 0 ACABHN CN1CCNC[C@H]1c1ccccn1 20268256 343070873 /nfs/dbraw/zinc/07/08/73/343070873.db2.gz FJOQKZADLAAIJT-JTQLQIEISA-N 0 3 177.251 0.658 40 0 ACABHN CN1CCNC[C@@H]1c1ccccn1 20268255 343070905 /nfs/dbraw/zinc/07/09/05/343070905.db2.gz FJOQKZADLAAIJT-SNVBAGLBSA-N 0 3 177.251 0.658 40 0 ACABHN C[C@H](NC1CC1)C(=O)N1CCCC1 20299957 343071071 /nfs/dbraw/zinc/07/10/71/343071071.db2.gz KFIMCSCXHINEFY-QMMMGPOBSA-N 0 3 182.267 0.749 40 0 ACABHN CC(C)NC(=O)[C@@H](C)NC1CC1 20304545 343071230 /nfs/dbraw/zinc/07/12/30/343071230.db2.gz DMYZDHSBCURYNN-SSDOTTSWSA-N 0 3 170.256 0.652 40 0 ACABHN CCCNC(=O)[C@@H](C)NC1CC1 20315323 343071511 /nfs/dbraw/zinc/07/15/11/343071511.db2.gz JTDCNICFPDRFTN-SSDOTTSWSA-N 0 3 170.256 0.653 40 0 ACABHN CCCNC(=O)[C@H](C)NC1CC1 20315328 343071800 /nfs/dbraw/zinc/07/18/00/343071800.db2.gz JTDCNICFPDRFTN-ZETCQYMHSA-N 0 3 170.256 0.653 40 0 ACABHN Cc1cc(CN)nc(C)n1 20388259 343072850 /nfs/dbraw/zinc/07/28/50/343072850.db2.gz JXTNMIYLGHMIKV-UHFFFAOYSA-N 0 3 137.186 0.552 40 0 in-vitro ACABHN C[C@H](N)C(=O)NCc1cccc(F)c1 20473662 343073815 /nfs/dbraw/zinc/07/38/15/343073815.db2.gz CWEMWGFQSOSEFP-ZETCQYMHSA-N 0 3 196.225 0.789 40 0 ACABHN C[C@H](NCCO)c1ccccn1 20597080 343074749 /nfs/dbraw/zinc/07/47/49/343074749.db2.gz MFOSOMGHCOWFFB-QMMMGPOBSA-N 0 3 166.224 0.725 40 0 ACABHN C[C@H](NCCO)c1cccnc1 20597076 343074823 /nfs/dbraw/zinc/07/48/23/343074823.db2.gz RRJHTTVGIGLRDK-QMMMGPOBSA-N 0 3 166.224 0.725 40 0 ACABHN C[C@H](NCCO)c1ccncc1 20597078 343074862 /nfs/dbraw/zinc/07/48/62/343074862.db2.gz LQSOFISTTFRYPO-QMMMGPOBSA-N 0 3 166.224 0.725 40 0 ACABHN C[C@H]1NCCc2ccnnc21 20973650 343074879 /nfs/dbraw/zinc/07/48/79/343074879.db2.gz WTVVFHQCZSJJQS-ZCFIWIBFSA-N 0 3 149.197 0.683 40 0 ACABHN Cc1nc(N)sc1CN 21300387 343075138 /nfs/dbraw/zinc/07/51/38/343075138.db2.gz JQDANESPYFQIBF-UHFFFAOYSA-N 0 3 143.215 0.492 40 0 ACABHN Cc1cnc(N)c(O)c1C 21981833 343076915 /nfs/dbraw/zinc/07/69/15/343076915.db2.gz VRJOICKBTZVPGL-UHFFFAOYSA-N 0 3 138.170 0.986 40 0 ACABHN CC[C@H](C)C(=O)N1CCCNCC1 22162396 343079835 /nfs/dbraw/zinc/07/98/35/343079835.db2.gz OTUUVXZGTJVNFC-VIFPVBQESA-N 0 3 184.283 0.854 40 0 ACABHN c1cnnc([C@H]2CCN2)c1 23894353 343084833 /nfs/dbraw/zinc/08/48/33/343084833.db2.gz WZFHTQIAFRVFOD-ZCFIWIBFSA-N 0 3 135.170 0.511 40 0 ACABHN c1cnnc([C@@H]2CCN2)c1 23894350 343084937 /nfs/dbraw/zinc/08/49/37/343084937.db2.gz WZFHTQIAFRVFOD-LURJTMIESA-N 0 3 135.170 0.511 40 0 ACABHN CCCCCCS(=O)(=O)CCN 26509253 343088802 /nfs/dbraw/zinc/08/88/02/343088802.db2.gz BSMSNLWMPRKSLX-UHFFFAOYSA-N 0 3 193.312 0.940 40 0 ACABHN Cc1nccn1-c1ccc(NN)nn1 27705897 343091476 /nfs/dbraw/zinc/09/14/76/343091476.db2.gz SKGCBNQMSDOUPL-UHFFFAOYSA-N 0 3 190.210 0.256 40 0 ACABHN C[C@H](O)N1CCCCC1 33646720 343106279 /nfs/dbraw/zinc/10/62/79/343106279.db2.gz MADORZDTLHDDEN-ZETCQYMHSA-N 0 3 129.203 0.811 40 0 ACABHN CN1CCC(C2OCCO2)CC1 34165101 343112353 /nfs/dbraw/zinc/11/23/53/343112353.db2.gz OACSWWLCVAPAIC-UHFFFAOYSA-N 0 3 171.240 0.701 40 0 ACABHN CC1(C)OC[C@H]1N 34289541 343115669 /nfs/dbraw/zinc/11/56/69/343115669.db2.gz CBCMSXOYKIOJPH-SCSAIBSYSA-N 0 3 101.149 0.123 40 0 ACABHN CC1(C)OC[C@@H]1N 34289542 343115672 /nfs/dbraw/zinc/11/56/72/343115672.db2.gz CBCMSXOYKIOJPH-BYPYZUCNSA-N 0 3 101.149 0.123 40 0 ACABHN CN(C)C[C@H]1COCCC1=O 34446499 343119351 /nfs/dbraw/zinc/11/93/51/343119351.db2.gz WORGLPABEQEWTL-ZETCQYMHSA-N 0 3 157.213 0.154 40 0 ACABHN CN(C)C(C)(C)N 34465686 343119841 /nfs/dbraw/zinc/11/98/41/343119841.db2.gz ZJKFTPOETPLINY-UHFFFAOYSA-N 0 3 102.181 0.243 40 0 ACABHN CC[C@]1(CN)CC(C)=NO1 35655716 343135969 /nfs/dbraw/zinc/13/59/69/343135969.db2.gz JYZKMBXRBXYBSB-SSDOTTSWSA-N 0 3 142.202 0.890 40 0 ACABHN C[C@H]([NH3+])c1nnc(-c2cnccn2)[n-]1 34797557 343125245 /nfs/dbraw/zinc/12/52/45/343125245.db2.gz VPKKTCYNHHYISW-YFKPBYRVSA-N 0 3 190.210 0.281 40 0 ACABHN C[C@H](N)c1nc(-c2cnccn2)n[nH]1 34797557 343125246 /nfs/dbraw/zinc/12/52/46/343125246.db2.gz VPKKTCYNHHYISW-YFKPBYRVSA-N 0 3 190.210 0.281 40 0 ACABHN CN(Cc1ccc(F)cc1)C(=O)CN 35132952 343128444 /nfs/dbraw/zinc/12/84/44/343128444.db2.gz DLXQWPKLTLAADX-UHFFFAOYSA-N 0 3 196.225 0.743 40 0 ACABHN CN(Cc1ccsc1)C(=O)CN 35126882 343128450 /nfs/dbraw/zinc/12/84/50/343128450.db2.gz KGNDSBSDJGSNOW-UHFFFAOYSA-N 0 3 184.264 0.665 40 0 ACABHN CN(Cc1ccccc1F)C(=O)CN 35206860 343129981 /nfs/dbraw/zinc/12/99/81/343129981.db2.gz IMUVAOPMIGFQFW-UHFFFAOYSA-N 0 3 196.225 0.743 40 0 ACABHN CC(C)N1CCN(CCCO)CC1 35247931 343130692 /nfs/dbraw/zinc/13/06/92/343130692.db2.gz RZUVZJCXTHNTJQ-UHFFFAOYSA-N 0 3 186.299 0.395 40 0 ACABHN C[C@H](CO)NCc1ccncc1 35603590 343133949 /nfs/dbraw/zinc/13/39/49/343133949.db2.gz TVGRKOKDINTLRD-MRVPVSSYSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@H](CO)NCc1ccccn1 35602518 343134277 /nfs/dbraw/zinc/13/42/77/343134277.db2.gz UNXXZZBCTYIRIR-MRVPVSSYSA-N 0 3 166.224 0.552 40 0 ACABHN C[C@H](CO)NCc1cccnc1 35603608 343134297 /nfs/dbraw/zinc/13/42/97/343134297.db2.gz PJEZDDRBZIDPCZ-MRVPVSSYSA-N 0 3 166.224 0.552 40 0 ACABHN CCC1=NO[C@](C)(CN)C1 35655715 343136034 /nfs/dbraw/zinc/13/60/34/343136034.db2.gz IMCTYIYROMTSJM-ZETCQYMHSA-N 0 3 142.202 0.890 40 0 ACABHN CC[C@@]1(CN)CC(C)=NO1 35655717 343136043 /nfs/dbraw/zinc/13/60/43/343136043.db2.gz JYZKMBXRBXYBSB-ZETCQYMHSA-N 0 3 142.202 0.890 40 0 ACABHN CCC1=NO[C@@](C)(CN)C1 35655714 343136051 /nfs/dbraw/zinc/13/60/51/343136051.db2.gz IMCTYIYROMTSJM-SSDOTTSWSA-N 0 3 142.202 0.890 40 0 ACABHN CCC1=NO[C@H](CNC)C1 35655736 343136133 /nfs/dbraw/zinc/13/61/33/343136133.db2.gz ZMITXKSKRXRCSG-ZETCQYMHSA-N 0 3 142.202 0.761 40 0 ACABHN C[C@H](N)C(=O)N[C@H](C)c1ccccn1 35694967 343136946 /nfs/dbraw/zinc/13/69/46/343136946.db2.gz QQBBHWHNZNXGDW-JGVFFNPUSA-N 0 3 193.250 0.606 40 0 ACABHN C[C@H](N)C(=O)N[C@@H](C)c1ccccn1 35694965 343136951 /nfs/dbraw/zinc/13/69/51/343136951.db2.gz QQBBHWHNZNXGDW-YUMQZZPRSA-N 0 3 193.250 0.606 40 0 ACABHN C[C@H](N)C(=O)N(C)Cc1ccco1 35702129 343137107 /nfs/dbraw/zinc/13/71/07/343137107.db2.gz SMCQOWVEQKCUQF-ZETCQYMHSA-N 0 3 182.223 0.585 40 0 ACABHN C[C@H](N)C(=O)N(C)Cc1ccncc1 36776821 343149809 /nfs/dbraw/zinc/14/98/09/343149809.db2.gz XEPXPNXUTNFBAY-QMMMGPOBSA-N 0 3 193.250 0.387 40 0 in-vitro ACABHN C[C@H](N)C(=O)N(C)Cc1ccccn1 36778349 343150138 /nfs/dbraw/zinc/15/01/38/343150138.db2.gz RFXWWNKSCMBYCM-QMMMGPOBSA-N 0 3 193.250 0.387 40 0 ACABHN C[C@H](N)C(=O)N(C)Cc1cccnc1 36771592 343150171 /nfs/dbraw/zinc/15/01/71/343150171.db2.gz OPKKDFVVUPOQHU-QMMMGPOBSA-N 0 3 193.250 0.387 40 0 ACABHN CCCNCc1ccnn1C 36901022 343153758 /nfs/dbraw/zinc/15/37/58/343153758.db2.gz YJFFINGBGQTLLE-UHFFFAOYSA-N 0 3 153.229 0.920 40 0 ACABHN CN(C)CCNCc1ccnn1C 36901020 343153780 /nfs/dbraw/zinc/15/37/80/343153780.db2.gz UFLMFJYCHIDKMM-UHFFFAOYSA-N 0 3 182.271 0.071 40 0 ACABHN C[C@H](N)C(=O)Nc1ccc(O)cc1 37040505 343157965 /nfs/dbraw/zinc/15/79/65/343157965.db2.gz VKFBFGWCYFWFQT-LURJTMIESA-N 0 3 180.207 0.678 40 0 ACABHN CC1CCN(C(=O)CNC2CC2)CC1 37390174 343167649 /nfs/dbraw/zinc/16/76/49/343167649.db2.gz JFNNODVQQLYFIN-UHFFFAOYSA-N 0 3 196.294 0.997 40 0 ACABHN CCCCNC(=O)CNC1CC1 37390176 343167744 /nfs/dbraw/zinc/16/77/44/343167744.db2.gz GAFXBGIESFDCCC-UHFFFAOYSA-N 0 3 170.256 0.655 40 0 ACABHN C[C@H]1CCCN(C(=O)CNC2CC2)C1 37395019 343167818 /nfs/dbraw/zinc/16/78/18/343167818.db2.gz JWAHFKFNUBZZFG-VIFPVBQESA-N 0 3 196.294 0.997 40 0 ACABHN C[C@H]1CCC[C@@](N)(C(N)=O)C1 37460011 343168636 /nfs/dbraw/zinc/16/86/36/343168636.db2.gz SDIIMRDPIGEJIP-XPUUQOCRSA-N 0 3 156.229 0.379 40 0 ACABHN C[C@H]1CCC[C@](N)(C(N)=O)C1 37460009 343168706 /nfs/dbraw/zinc/16/87/06/343168706.db2.gz SDIIMRDPIGEJIP-POYBYMJQSA-N 0 3 156.229 0.379 40 0 ACABHN CCCC[C@@H](N)C(=O)NCC 37480398 343170729 /nfs/dbraw/zinc/17/07/29/343170729.db2.gz GYTSNXDDKDIVEW-SSDOTTSWSA-N 0 3 158.245 0.640 40 0 ACABHN CCCC[C@H](N)C(=O)NCC 37480397 343170986 /nfs/dbraw/zinc/17/09/86/343170986.db2.gz GYTSNXDDKDIVEW-ZETCQYMHSA-N 0 3 158.245 0.640 40 0 ACABHN CCCC[C@@H](N)C(=O)NC 37480394 343171005 /nfs/dbraw/zinc/17/10/05/343171005.db2.gz LIWNVVQJSOCDPV-ZCFIWIBFSA-N 0 3 144.218 0.250 40 0 ACABHN CCCC[C@@H](N)C(=O)NCCOC 37480381 343171050 /nfs/dbraw/zinc/17/10/50/343171050.db2.gz SRBUEYRTKBPCBJ-MRVPVSSYSA-N 0 3 188.271 0.267 40 0 ACABHN Cc1ccsc1CN(C)C(=O)CN 37498072 343171845 /nfs/dbraw/zinc/17/18/45/343171845.db2.gz PTDFLPJHLNDWTJ-UHFFFAOYSA-N 0 3 198.291 0.974 40 0 ACABHN CN1CCN([C@@H]2CCCC[C@H]2O)CC1 37490557 343172138 /nfs/dbraw/zinc/17/21/38/343172138.db2.gz XNPIZFXPYIILPL-GHMZBOCLSA-N 0 3 198.310 0.537 40 0 ACABHN CN1CCN([C@H]2CCCC[C@@H]2O)CC1 37490556 343172158 /nfs/dbraw/zinc/17/21/58/343172158.db2.gz XNPIZFXPYIILPL-QWRGUYRKSA-N 0 3 198.310 0.537 40 0 ACABHN CN1CCN([C@@H]2CCCC[C@@H]2O)CC1 37490555 343172188 /nfs/dbraw/zinc/17/21/88/343172188.db2.gz XNPIZFXPYIILPL-MNOVXSKESA-N 0 3 198.310 0.537 40 0 ACABHN CN1CCN([C@H]2CCCC[C@H]2O)CC1 37490558 343172238 /nfs/dbraw/zinc/17/22/38/343172238.db2.gz XNPIZFXPYIILPL-WDEREUQCSA-N 0 3 198.310 0.537 40 0 ACABHN C[C@H](O)CN1CCSCC1 37693664 343175362 /nfs/dbraw/zinc/17/53/62/343175362.db2.gz HUJGFZBJVXQNFF-ZETCQYMHSA-N 0 3 161.270 0.416 40 0 in-vitro ACABHN Cc1cccc(CN(C)C(=O)CN)c1 37807856 343178487 /nfs/dbraw/zinc/17/84/87/343178487.db2.gz ASLWSTJEJXATGA-UHFFFAOYSA-N 0 3 192.262 0.912 40 0 ACABHN C[C@](N)(CO)c1ccncc1 38124598 343185162 /nfs/dbraw/zinc/18/51/62/343185162.db2.gz PBHLHMMVBMRXSG-QMMMGPOBSA-N 0 3 152.197 0.248 40 0 ACABHN Cc1cncnc1CN 39052885 343194460 /nfs/dbraw/zinc/19/44/60/343194460.db2.gz PAVXCLUNTMWIJV-UHFFFAOYSA-N 0 3 123.159 0.244 40 0 in-vitro ACABHN CN(C)C[C@H]1CCC(=O)O1 39079066 343196566 /nfs/dbraw/zinc/19/65/66/343196566.db2.gz FIALIDNIKYJWRU-ZCFIWIBFSA-N 0 3 143.186 0.254 40 0 ACABHN CCc1nc(Cl)cc(NN)n1 39640846 343213176 /nfs/dbraw/zinc/21/31/76/343213176.db2.gz LTKXMNPKFGLLPZ-UHFFFAOYSA-N 0 3 172.619 0.978 40 0 ACABHN C[C@H](NC(=O)CN)c1ccc(F)cc1 40414587 343217731 /nfs/dbraw/zinc/21/77/31/343217731.db2.gz ASEVACYAZCTXDD-ZETCQYMHSA-N 0 3 196.225 0.962 40 0 in-vitro ACABHN CNCC(=O)NCCCOC(C)C 40420153 343217741 /nfs/dbraw/zinc/21/77/41/343217741.db2.gz ASCVNKNHYQETER-UHFFFAOYSA-N 0 3 188.271 0.137 40 0 ACABHN Cc1cccnc1NC(=O)[C@H](C)N 40456484 343219041 /nfs/dbraw/zinc/21/90/41/343219041.db2.gz ROCCVOGJWLBQOP-ZETCQYMHSA-N 0 3 179.223 0.676 40 0 ACABHN CC(C)n1nccc1NC(=O)[C@H](C)N 40456438 343219094 /nfs/dbraw/zinc/21/90/94/343219094.db2.gz CLZQKCQYFBLECB-ZETCQYMHSA-N 0 3 196.254 0.750 40 0 ACABHN Cc1ccnc(NC(=O)[C@H](C)N)c1 40456490 343219181 /nfs/dbraw/zinc/21/91/81/343219181.db2.gz VVZWQOWICAWLLB-ZETCQYMHSA-N 0 3 179.223 0.676 40 0 ACABHN Cc1cc(NC(=O)[C@H](C)N)on1 40456428 343219257 /nfs/dbraw/zinc/21/92/57/343219257.db2.gz YGEFLBHSAYVNAA-YFKPBYRVSA-N 0 3 169.184 0.269 40 0 ACABHN Cc1cc(NC(=O)[C@H](C)N)n(C)n1 40456467 343219308 /nfs/dbraw/zinc/21/93/08/343219308.db2.gz ONEAEHRAJPTGEE-LURJTMIESA-N 0 3 182.227 0.014 40 0 ACABHN Cc1ccc(NC(=O)[C@H](C)N)nc1 40456483 343219358 /nfs/dbraw/zinc/21/93/58/343219358.db2.gz FJPHHTAXONNJMM-ZETCQYMHSA-N 0 3 179.223 0.676 40 0 ACABHN CNC(=O)c1ccccc1CN 40539256 343220029 /nfs/dbraw/zinc/22/00/29/343220029.db2.gz BDUJNJBHUSLKSE-UHFFFAOYSA-N 0 3 164.208 0.505 40 0 ACABHN Cc1ncncc1[C@H](C)N 40542619 343220111 /nfs/dbraw/zinc/22/01/11/343220111.db2.gz PDRFTFDMIONXGA-YFKPBYRVSA-N 0 3 137.186 0.805 40 0 ACABHN CC(C)[C@@H](N)c1nc(N)n[nH]1 41050691 343227601 /nfs/dbraw/zinc/22/76/01/343227601.db2.gz ACUVJUWWWQXPQS-SCSAIBSYSA-N 0 3 155.205 0.043 40 0 ACABHN CC(C)[C@H](N)c1nc(N)n[nH]1 41050690 343227666 /nfs/dbraw/zinc/22/76/66/343227666.db2.gz ACUVJUWWWQXPQS-BYPYZUCNSA-N 0 3 155.205 0.043 40 0 ACABHN C[C@H](N)c1nnc(C2CC2)[nH]1 41058767 343229405 /nfs/dbraw/zinc/22/94/05/343229405.db2.gz CEEZDHSCJXRQBH-BYPYZUCNSA-N 0 3 152.201 0.702 40 0 ACABHN C[C@H](N)c1n[nH]c(C2CC2)n1 41058767 343229407 /nfs/dbraw/zinc/22/94/07/343229407.db2.gz CEEZDHSCJXRQBH-BYPYZUCNSA-N 0 3 152.201 0.702 40 0 ACABHN Cc1ccc2c(c1)[C@H](CN)C(=O)N2 41199529 343231475 /nfs/dbraw/zinc/23/14/75/343231475.db2.gz BAIXLGOUQKRRMN-QMMMGPOBSA-N 0 3 176.219 0.989 40 0 ACABHN CN(C)CCn1cccn1 41367050 343234438 /nfs/dbraw/zinc/23/44/38/343234438.db2.gz GMVLAELEGIMFHS-UHFFFAOYSA-N 0 3 139.202 0.445 40 0 ACABHN CC(C)n1nccc1NC(=O)[C@@H](C)N 42205377 343237959 /nfs/dbraw/zinc/23/79/59/343237959.db2.gz CLZQKCQYFBLECB-SSDOTTSWSA-N 0 3 196.254 0.750 40 0 ACABHN Cc1ccnc(NC(=O)[C@@H](C)N)c1 42227834 343238313 /nfs/dbraw/zinc/23/83/13/343238313.db2.gz VVZWQOWICAWLLB-SSDOTTSWSA-N 0 3 179.223 0.676 40 0 ACABHN Cc1cc(NC(=O)[C@@H](C)N)on1 42229713 343238559 /nfs/dbraw/zinc/23/85/59/343238559.db2.gz YGEFLBHSAYVNAA-RXMQYKEDSA-N 0 3 169.184 0.269 40 0 ACABHN CCC(CC)[C@@H](N)C(N)=O 42373552 343241075 /nfs/dbraw/zinc/24/10/75/343241075.db2.gz CLAXIFCMUUAOFR-ZCFIWIBFSA-N 0 3 144.218 0.235 40 0 ACABHN CN1CC[C@H](NCc2cccnc2)C1 42543937 343245401 /nfs/dbraw/zinc/24/54/01/343245401.db2.gz IQNOHLKERTUKRR-NSHDSACASA-N 0 3 191.278 0.875 40 0 ACABHN CN1CC[C@@H](NCc2ccncc2)C1 42543961 343245406 /nfs/dbraw/zinc/24/54/06/343245406.db2.gz SHTDITTYPCOELE-LLVKDONJSA-N 0 3 191.278 0.875 40 0 ACABHN CN1CC[C@H](NCc2ccncc2)C1 42543959 343245499 /nfs/dbraw/zinc/24/54/99/343245499.db2.gz SHTDITTYPCOELE-NSHDSACASA-N 0 3 191.278 0.875 40 0 ACABHN CN1CC[C@@H](NCc2cnn(C)c2)C1 42544906 343245632 /nfs/dbraw/zinc/24/56/32/343245632.db2.gz MVIVVVBZRYNNRG-SNVBAGLBSA-N 0 3 194.282 0.214 40 0 ACABHN Cc1cc(CN)c(=O)[nH]c1C 43404665 343252245 /nfs/dbraw/zinc/25/22/45/343252245.db2.gz YJEXCKPSTCZVJG-UHFFFAOYSA-N 0 3 152.197 0.450 40 0 ACABHN CC(C)c1ccc(CN)c(=O)[nH]1 43404330 343252289 /nfs/dbraw/zinc/25/22/89/343252289.db2.gz VRISOZSNRQYQDS-UHFFFAOYSA-N 0 3 166.224 0.957 40 0 ACABHN COc1ccc([C@@H](N)CCO)cn1 44234406 343262892 /nfs/dbraw/zinc/26/28/92/343262892.db2.gz PEZVSSIZLRMXLU-QMMMGPOBSA-N 0 3 182.223 0.472 40 0 ACABHN CN(C)C(=O)CNC1CCC1 44480613 343266692 /nfs/dbraw/zinc/26/66/92/343266692.db2.gz PJANNYASDIVGBF-UHFFFAOYSA-N 0 3 156.229 0.217 40 0 ACABHN C[C@H](NC[C@@H](C)O)c1cnn(C)c1 44495899 343266931 /nfs/dbraw/zinc/26/69/31/343266931.db2.gz GJKGLYZHOYTOTJ-SFYZADRCSA-N 0 3 183.255 0.452 40 0 ACABHN CC[C@H](CO)N[C@H](C)c1cnn(C)c1 44495512 343266975 /nfs/dbraw/zinc/26/69/75/343266975.db2.gz DQHGIDOQIUDFKI-PSASIEDQSA-N 0 3 197.282 0.842 40 0 ACABHN C[C@H](N[C@H](C)CO)c1cnn(C)c1 44495908 343267259 /nfs/dbraw/zinc/26/72/59/343267259.db2.gz DKEIVWAOVKKGNS-SFYZADRCSA-N 0 3 183.255 0.452 40 0 ACABHN CCCNC1COC1 45328862 343272074 /nfs/dbraw/zinc/27/20/74/343272074.db2.gz REKFYMHLHARZBH-UHFFFAOYSA-N 0 3 115.176 0.385 40 0 ACABHN CC(C)N1C[C@@H]2C[C@H](C1)C2=O 47845158 343273220 /nfs/dbraw/zinc/27/32/20/343273220.db2.gz MGVNVHMJKVNNPF-OCAPTIKFSA-N 0 3 153.225 0.916 40 0 ACABHN CCn1cccc1CN 49453083 343275557 /nfs/dbraw/zinc/27/55/57/343275557.db2.gz FFFHBHWCZONDKN-UHFFFAOYSA-N 0 3 124.187 0.967 40 0 ACABHN CN1CCc2nc(N)ncc2C1 49474152 343275644 /nfs/dbraw/zinc/27/56/44/343275644.db2.gz PIPQOCFCFJJFNQ-UHFFFAOYSA-N 0 3 164.212 0.047 40 0 in-vitro ACABHN CCCN1CCc2nc(N)ncc2C1 49474154 343275695 /nfs/dbraw/zinc/27/56/95/343275695.db2.gz AMHKSOLIVJBBRT-UHFFFAOYSA-N 0 3 192.266 0.827 40 0 ACABHN CC(C)Cn1cc(CN)nn1 50224544 343279699 /nfs/dbraw/zinc/27/96/99/343279699.db2.gz FILZTPHUXVQZNZ-UHFFFAOYSA-N 0 3 154.217 0.393 40 0 ACABHN Cc1ccc(CN)c(N)n1 50423053 343282509 /nfs/dbraw/zinc/28/25/09/343282509.db2.gz OZWYCTYIRUNOKW-UHFFFAOYSA-N 0 3 137.186 0.431 40 0 ACABHN CC(C)c1cc(CN)[nH]n1 50478892 343283277 /nfs/dbraw/zinc/28/32/77/343283277.db2.gz MNZBVKNKMVMWQN-UHFFFAOYSA-N 0 3 139.202 0.992 40 0 ACABHN CCn1cc(CNCCN(C)C)cn1 50539449 343284088 /nfs/dbraw/zinc/28/40/88/343284088.db2.gz UNGWAODXLCNWSO-UHFFFAOYSA-N 0 3 196.298 0.554 40 0 ACABHN C[C@H](CO)NCc1cccn1C 50595177 343285345 /nfs/dbraw/zinc/28/53/45/343285345.db2.gz QYYFZPWKXCIFIX-MRVPVSSYSA-N 0 3 168.240 0.496 40 0 ACABHN Cc1cc(=NN)nc(N2CCCC2)[nH]1 51152375 343288977 /nfs/dbraw/zinc/28/89/77/343288977.db2.gz MNPABLGWZGYZFC-UHFFFAOYSA-N 0 3 193.254 0.671 40 0 ACABHN CCC(=O)Nc1ccc(CN)cn1 51952640 343296668 /nfs/dbraw/zinc/29/66/68/343296668.db2.gz FIWLIWWKJUBVRO-UHFFFAOYSA-N 0 3 179.223 0.889 40 0 ACABHN C[C@H]1CN(c2nccs2)CCN1 52783340 343307008 /nfs/dbraw/zinc/30/70/08/343307008.db2.gz SBBSBSJOPQYMFO-ZETCQYMHSA-N 0 3 183.280 0.941 40 0 ACABHN C[C@H]1CNCCN1c1nccs1 54375241 343322646 /nfs/dbraw/zinc/32/26/46/343322646.db2.gz AZYDDZQCNPNEJB-ZETCQYMHSA-N 0 3 183.280 0.941 40 0 ACABHN Cc1c(N)cnn1CCN(C)C 54433718 343323899 /nfs/dbraw/zinc/32/38/99/343323899.db2.gz BYVVRUVVSDAKPW-UHFFFAOYSA-N 0 3 168.244 0.335 40 0 ACABHN CCn1ncnc1[C@@H]1CCCN1 54498968 343325420 /nfs/dbraw/zinc/32/54/20/343325420.db2.gz QEBHLIZVNCQTOD-ZETCQYMHSA-N 0 3 166.228 0.723 40 0 ACABHN CCn1ncnc1[C@H]1CCCN1 54498971 343325597 /nfs/dbraw/zinc/32/55/97/343325597.db2.gz QEBHLIZVNCQTOD-SSDOTTSWSA-N 0 3 166.228 0.723 40 0 ACABHN CCCNCc1cncnc1 54766823 343328804 /nfs/dbraw/zinc/32/88/04/343328804.db2.gz VQAHKRBNYDAKNM-UHFFFAOYSA-N 0 3 151.213 0.976 40 0 ACABHN CN1CC[C@H](NCc2cncs2)C1 54788328 343328810 /nfs/dbraw/zinc/32/88/10/343328810.db2.gz LXRUMFYZZCFHAM-QMMMGPOBSA-N 0 3 197.307 0.937 40 0 ACABHN Cc1nc([C@@H](C)[NH3+])cc(=O)[n-]1 58054497 343338753 /nfs/dbraw/zinc/33/87/53/343338753.db2.gz DGXXGMJJJHEIFA-SCSAIBSYSA-N 0 3 153.185 0.098 40 0 ACABHN CNC(=O)c1ccc2c(c1)CNCC2 58084483 343339094 /nfs/dbraw/zinc/33/90/94/343339094.db2.gz IGKIDZOQXSVERB-UHFFFAOYSA-N 0 3 190.246 0.692 40 0 ACABHN CN(CC(=O)NC(N)=O)C1CCCC1 58356956 343339540 /nfs/dbraw/zinc/33/95/40/343339540.db2.gz KEMWYIPXOROGLR-UHFFFAOYSA-N 0 3 199.254 0.056 40 0 ACABHN CN1CCCN(c2cnccn2)CC1 59259561 343343766 /nfs/dbraw/zinc/34/37/66/343343766.db2.gz LHALOVXPEFNOGI-UHFFFAOYSA-N 0 3 192.266 0.619 40 0 ACABHN CCC(=O)NC1CCN(C)CC1 60313767 343353493 /nfs/dbraw/zinc/35/34/93/343353493.db2.gz QAWMTMJZJZJODC-UHFFFAOYSA-N 0 3 170.256 0.607 40 0 ACABHN C[C@H](N)c1nc(-c2ccccn2)n[nH]1 61843942 343365176 /nfs/dbraw/zinc/36/51/76/343365176.db2.gz VLODSBMRYAACAQ-LURJTMIESA-N 0 3 189.222 0.886 40 0 ACABHN C[C@H](N)c1nc(-c2cccnc2)n[nH]1 61843932 343365305 /nfs/dbraw/zinc/36/53/05/343365305.db2.gz ATMXWRRKCZYAEA-LURJTMIESA-N 0 3 189.222 0.886 40 0 ACABHN CC(C)Cn1cccc(CN)c1=O 62171197 343372495 /nfs/dbraw/zinc/37/24/95/343372495.db2.gz WHGZZGIFFKKTHA-UHFFFAOYSA-N 0 3 180.251 0.963 40 0 ACABHN CN1C(=O)C[C@@H](N)[C@@H]1c1cccnc1 62208990 343372771 /nfs/dbraw/zinc/37/27/71/343372771.db2.gz BOXJMJPCKDUFDJ-SCZZXKLOSA-N 0 3 191.234 0.312 40 0 ACABHN CN1C(=O)C[C@@H](N)[C@H]1c1cccnc1 62208989 343372814 /nfs/dbraw/zinc/37/28/14/343372814.db2.gz BOXJMJPCKDUFDJ-PSASIEDQSA-N 0 3 191.234 0.312 40 0 ACABHN CN1C(=O)C[C@H](N)[C@@H]1c1cccnc1 62208992 343372923 /nfs/dbraw/zinc/37/29/23/343372923.db2.gz BOXJMJPCKDUFDJ-WPRPVWTQSA-N 0 3 191.234 0.312 40 0 ACABHN Cc1nc[n-]c(=O)c1C[NH+]1CCCC1 62701983 343377386 /nfs/dbraw/zinc/37/73/86/343377386.db2.gz CEUSFLYQQLHTOF-UHFFFAOYSA-N 0 3 193.250 0.674 40 0 ACABHN CCCNCc1cnc(N)nc1 62717368 343378223 /nfs/dbraw/zinc/37/82/23/343378223.db2.gz ZLFXZWZRWWTNHF-UHFFFAOYSA-N 0 3 166.228 0.558 40 0 ACABHN CC(C)NCc1cnc(N)nc1 62717393 343378282 /nfs/dbraw/zinc/37/82/82/343378282.db2.gz VQAUPJIAECJFBW-UHFFFAOYSA-N 0 3 166.228 0.557 40 0 ACABHN CCCCNCc1cnc(N)nc1 62717357 343378310 /nfs/dbraw/zinc/37/83/10/343378310.db2.gz FAKIIPSBBPUSJX-UHFFFAOYSA-N 0 3 180.255 0.949 40 0 ACABHN C[C@H]1C[C@H](O)Nc2nc(N)ccc21 62720643 343378949 /nfs/dbraw/zinc/37/89/49/343378949.db2.gz JJJNUADTWIIIAU-XNCJUZBTSA-N 0 3 179.223 0.901 40 0 ACABHN C[C@H]1C[C@@H](O)Nc2nc(N)ccc21 62720647 343378991 /nfs/dbraw/zinc/37/89/91/343378991.db2.gz JJJNUADTWIIIAU-YLWLKBPMSA-N 0 3 179.223 0.901 40 0 ACABHN C[C@H](N)C(=O)NCc1ccsc1 63154673 343403459 /nfs/dbraw/zinc/40/34/59/343403459.db2.gz GAJDYLDFQIFOAH-LURJTMIESA-N 0 3 184.264 0.712 40 0 ACABHN CCCNC(=O)[C@H](N)CCSC 64875592 343407565 /nfs/dbraw/zinc/40/75/65/343407565.db2.gz SPZDSBWTZIJQRP-SSDOTTSWSA-N 0 3 190.312 0.593 40 0 ACABHN Cc1nc(N)ncc1[C@@H](C)N(C)C 68575353 343411339 /nfs/dbraw/zinc/41/13/39/343411339.db2.gz YKMIQZJTOUTYKE-SSDOTTSWSA-N 0 3 180.255 0.990 40 0 ACABHN Cc1nc(N)ncc1[C@H](C)N(C)C 68575356 343411436 /nfs/dbraw/zinc/41/14/36/343411436.db2.gz YKMIQZJTOUTYKE-ZETCQYMHSA-N 0 3 180.255 0.990 40 0 ACABHN CCn1nccc1CNCCOC 69049599 343424289 /nfs/dbraw/zinc/42/42/89/343424289.db2.gz XVRZUXIBTRPPGK-UHFFFAOYSA-N 0 3 183.255 0.639 40 0 ACABHN CCCC1=NO[C@H](CN)C1 69978266 343463314 /nfs/dbraw/zinc/46/33/14/343463314.db2.gz FNHIQJVIIMATFJ-ZETCQYMHSA-N 0 3 142.202 0.890 40 0 ACABHN CCCC1=NO[C@@H](CN)C1 69978268 343463521 /nfs/dbraw/zinc/46/35/21/343463521.db2.gz FNHIQJVIIMATFJ-SSDOTTSWSA-N 0 3 142.202 0.890 40 0 ACABHN CN(C)CCNC(=O)C1CC1 70223113 343479904 /nfs/dbraw/zinc/47/99/04/343479904.db2.gz QKALZZCDXGWSMD-UHFFFAOYSA-N 0 3 156.229 0.074 40 0 ACABHN C[C@](N)(CN)c1cccs1 70453212 343487448 /nfs/dbraw/zinc/48/74/48/343487448.db2.gz UPCDKOIYTVQKMQ-ZETCQYMHSA-N 0 3 156.254 0.881 40 0 ACABHN C[C@](N)(CO)c1cccs1 70453232 343487463 /nfs/dbraw/zinc/48/74/63/343487463.db2.gz FUDLYGUTUCYVNS-ZETCQYMHSA-N 0 3 157.238 0.914 40 0 ACABHN CCCNCc1ccn(C)n1 70621307 343504537 /nfs/dbraw/zinc/50/45/37/343504537.db2.gz WTFMXTQZVBSLCD-UHFFFAOYSA-N 0 3 153.229 0.920 40 0 ACABHN C[C@H](NC(=O)CN)c1nccs1 70634151 343511164 /nfs/dbraw/zinc/51/11/64/343511164.db2.gz VIOAARSMLKEROU-YFKPBYRVSA-N 0 3 185.252 0.279 40 0 ACABHN C[C@H](N)C(=O)N[C@H](C)c1nccs1 70634132 343511285 /nfs/dbraw/zinc/51/12/85/343511285.db2.gz PLWQFCGVNGSLPA-NTSWFWBYSA-N 0 3 199.279 0.668 40 0 ACABHN C[C@H](N)C(=O)N[C@@H](C)c1nccs1 70634131 343511314 /nfs/dbraw/zinc/51/13/14/343511314.db2.gz PLWQFCGVNGSLPA-WDSKDSINSA-N 0 3 199.279 0.668 40 0 ACABHN NC1CN(CCC(F)(F)F)C1 70916628 343541845 /nfs/dbraw/zinc/54/18/45/343541845.db2.gz SLAOJCJLHUAWQS-UHFFFAOYSA-N 0 3 168.162 0.582 40 0 ACABHN Cc1ccncc1NC(=O)[C@H](C)N 70959140 343544883 /nfs/dbraw/zinc/54/48/83/343544883.db2.gz TUGXQFMYVCOEJX-ZETCQYMHSA-N 0 3 179.223 0.676 40 0 ACABHN Cc1cc(N)c(N)nc1C 71255785 343551138 /nfs/dbraw/zinc/55/11/38/343551138.db2.gz COXFHACSZRWMQO-UHFFFAOYSA-N 0 3 137.186 0.863 40 0 ACABHN CN[C@H]1CCC=CO1 71617895 343557084 /nfs/dbraw/zinc/55/70/84/343557084.db2.gz UXHCQWWDDNVDBR-ZCFIWIBFSA-N 0 3 113.160 0.856 40 0 ACABHN C[C@H](N)c1cc(O)ccc1CO 71614717 343557126 /nfs/dbraw/zinc/55/71/26/343557126.db2.gz QPJQCDIYLLXZGG-LURJTMIESA-N 0 3 167.208 0.904 40 0 ACABHN CN[C@@H]1CCC=CO1 71617893 343557183 /nfs/dbraw/zinc/55/71/83/343557183.db2.gz UXHCQWWDDNVDBR-LURJTMIESA-N 0 3 113.160 0.856 40 0 ACABHN CN1CCC[C@H](c2nncn2C)C1 72187736 343559940 /nfs/dbraw/zinc/55/99/40/343559940.db2.gz WZGIDALOLAVDNK-QMMMGPOBSA-N 0 3 180.255 0.624 40 0 ACABHN CN1CCC[C@@H](c2nncn2C)C1 72187735 343560173 /nfs/dbraw/zinc/56/01/73/343560173.db2.gz WZGIDALOLAVDNK-MRVPVSSYSA-N 0 3 180.255 0.624 40 0 ACABHN C[C@H](N)C(=O)C(C)(C)C 72208886 343562909 /nfs/dbraw/zinc/56/29/09/343562909.db2.gz KIRDOBGZMYZADK-YFKPBYRVSA-N 0 3 129.203 0.949 40 0 ACABHN CCC(=O)[C@@H](N)C(C)C 72208885 343562957 /nfs/dbraw/zinc/56/29/57/343562957.db2.gz QDKQUZGTROWGGW-ZETCQYMHSA-N 0 3 129.203 0.949 40 0 ACABHN CCC(=O)[C@H](N)C(C)C 72208884 343563125 /nfs/dbraw/zinc/56/31/25/343563125.db2.gz QDKQUZGTROWGGW-SSDOTTSWSA-N 0 3 129.203 0.949 40 0 ACABHN Cc1cc[nH]c(=O)c1CN 72226558 343566778 /nfs/dbraw/zinc/56/67/78/343566778.db2.gz IIIRDTYAEMMSMY-UHFFFAOYSA-N 0 3 138.170 0.142 40 0 ACABHN Cc1[nH]c(=O)c(CN)c2c1CCC2 72226588 343566960 /nfs/dbraw/zinc/56/69/60/343566960.db2.gz MKSGWRDQGIZIFA-UHFFFAOYSA-N 0 3 178.235 0.631 40 0 ACABHN Cc1ccc([C@H](C)N)c(=O)[nH]1 72226569 343566992 /nfs/dbraw/zinc/56/69/92/343566992.db2.gz IYAJHYAYQAHJGA-LURJTMIESA-N 0 3 152.197 0.703 40 0 ACABHN Cc1ccc([C@@H](C)N)c(=O)[nH]1 72226568 343567052 /nfs/dbraw/zinc/56/70/52/343567052.db2.gz IYAJHYAYQAHJGA-ZCFIWIBFSA-N 0 3 152.197 0.703 40 0 ACABHN CN1CC[C@@H](c2cc(CCO)n[nH]2)C1 72381208 343569470 /nfs/dbraw/zinc/56/94/70/343569470.db2.gz RVRLHNGALSSDAY-MRVPVSSYSA-N 0 3 195.266 0.364 40 0 ACABHN CN1CC[C@@H](c2cc(CCO)[nH]n2)C1 72381208 343569473 /nfs/dbraw/zinc/56/94/73/343569473.db2.gz RVRLHNGALSSDAY-MRVPVSSYSA-N 0 3 195.266 0.364 40 0 ACABHN CN1CC[C@H](c2cc(CCO)n[nH]2)C1 72381207 343569649 /nfs/dbraw/zinc/56/96/49/343569649.db2.gz RVRLHNGALSSDAY-QMMMGPOBSA-N 0 3 195.266 0.364 40 0 ACABHN CN1CC[C@H](c2cc(CCO)[nH]n2)C1 72381207 343569652 /nfs/dbraw/zinc/56/96/52/343569652.db2.gz RVRLHNGALSSDAY-QMMMGPOBSA-N 0 3 195.266 0.364 40 0 ACABHN CN(C)c1ccnc([C@@H]2CCCN2)n1 72343758 343569813 /nfs/dbraw/zinc/56/98/13/343569813.db2.gz SXHCHTMTUXUJCV-QMMMGPOBSA-N 0 3 192.266 0.967 40 0 ACABHN CN(C)c1ccnc([C@H]2CCCN2)n1 72343759 343569940 /nfs/dbraw/zinc/56/99/40/343569940.db2.gz SXHCHTMTUXUJCV-MRVPVSSYSA-N 0 3 192.266 0.967 40 0 ACABHN CC(C)[C@H]([NH3+])c1cc(=O)[n-]cn1 74336239 343572154 /nfs/dbraw/zinc/57/21/54/343572154.db2.gz LHBDGPMPQZAVMU-QMMMGPOBSA-N 0 3 167.212 0.426 40 0 ACABHN CC(C)[C@@H]([NH3+])c1cc(=O)[n-]cn1 74336241 343572295 /nfs/dbraw/zinc/57/22/95/343572295.db2.gz LHBDGPMPQZAVMU-MRVPVSSYSA-N 0 3 167.212 0.426 40 0 ACABHN CN1CCC(C(=O)N2CCCC2)CC1 74707289 343573003 /nfs/dbraw/zinc/57/30/03/343573003.db2.gz VNXBMAJAOYPLGV-UHFFFAOYSA-N 0 3 196.294 0.951 40 0 ACABHN CC(C)NC(=O)C1CCN(C)CC1 74707278 343573408 /nfs/dbraw/zinc/57/34/08/343573408.db2.gz KJOBFIKONZVKIG-UHFFFAOYSA-N 0 3 184.283 0.853 40 0 ACABHN CN1CCC(C(=O)NC2CC2)CC1 74707279 343573425 /nfs/dbraw/zinc/57/34/25/343573425.db2.gz OBLXIAMIGZDGJW-UHFFFAOYSA-N 0 3 182.267 0.607 40 0 ACABHN CCCNC(=O)C1CCN(C)CC1 74707276 343573434 /nfs/dbraw/zinc/57/34/34/343573434.db2.gz GJXSGIQSFPOFQK-UHFFFAOYSA-N 0 3 184.283 0.854 40 0 ACABHN CN1CCC(CC(=O)NC2CC2)CC1 74920886 343574804 /nfs/dbraw/zinc/57/48/04/343574804.db2.gz QXYQZRBWKARYIJ-UHFFFAOYSA-N 0 3 196.294 0.997 40 0 ACABHN CN(C)CCNC(=O)C1CCCC1 74921827 343574912 /nfs/dbraw/zinc/57/49/12/343574912.db2.gz ONLFUVDKYGTSET-UHFFFAOYSA-N 0 3 184.283 0.854 40 0 ACABHN CNCC(=O)NCCC(C)(C)C 77265072 343580545 /nfs/dbraw/zinc/58/05/45/343580545.db2.gz PAASHEFVNAJYGW-UHFFFAOYSA-N 0 3 172.272 0.758 40 0 ACABHN CN1CCC[C@H](OCCO)C1 79390594 343587059 /nfs/dbraw/zinc/58/70/59/343587059.db2.gz OADFDQNTYDWWHN-QMMMGPOBSA-N 0 3 159.229 0.090 40 0 ACABHN CC(C)[C@H](N)C(=O)N1CCCC(=O)C1 79391908 343587692 /nfs/dbraw/zinc/58/76/92/343587692.db2.gz PYHXQEQOHAEJMW-VIFPVBQESA-N 0 3 198.266 0.161 40 0 ACABHN CC(C)[C@H](N)C(=O)N1CCC(=O)CC1 79391909 343587847 /nfs/dbraw/zinc/58/78/47/343587847.db2.gz YHNICGXQGUBSOX-VIFPVBQESA-N 0 3 198.266 0.161 40 0 ACABHN C[C@H](N)C(=O)NCc1cncs1 79422157 343588282 /nfs/dbraw/zinc/58/82/82/343588282.db2.gz JRQHICDFHDXDAW-YFKPBYRVSA-N 0 3 185.252 0.107 40 0 ACABHN CN(Cc1cncs1)C(=O)CN 79422150 343588560 /nfs/dbraw/zinc/58/85/60/343588560.db2.gz HHKZAEVRGKMEAN-UHFFFAOYSA-N 0 3 185.252 0.060 40 0 ACABHN C[C@H](N)C(=O)N(C)Cc1cncs1 79422160 343588591 /nfs/dbraw/zinc/58/85/91/343588591.db2.gz JALDDVGOYBTSPB-LURJTMIESA-N 0 3 199.279 0.449 40 0 ACABHN Cc1ccsc1CNC(=O)CN 79436274 343589192 /nfs/dbraw/zinc/58/91/92/343589192.db2.gz FSLJZXZORPTUPU-UHFFFAOYSA-N 0 3 184.264 0.631 40 0 ACABHN C[C@H](N)C(=O)N[C@H](C)c1cnccn1 79435796 343589418 /nfs/dbraw/zinc/58/94/18/343589418.db2.gz HZMRDLPQBUPAKG-NKWVEPMBSA-N 0 3 194.238 0.001 40 0 ACABHN CCn1cc(CNCCOC)c(C)n1 80076768 343590901 /nfs/dbraw/zinc/59/09/01/343590901.db2.gz ATIRZPDTYIVVFF-UHFFFAOYSA-N 0 3 197.282 0.947 40 0 ACABHN Cc1nnc(NC(=O)[C@H](C)N)s1 82255751 343597010 /nfs/dbraw/zinc/59/70/10/343597010.db2.gz SBXUVFQTIIOBTM-VKHMYHEASA-N 0 3 186.240 0.132 40 0 ACABHN CN1CCC[C@]2(CNCCO2)C1 82400810 343601032 /nfs/dbraw/zinc/60/10/32/343601032.db2.gz CCIMEWLHGXLPAX-VIFPVBQESA-N 0 3 170.256 0.071 40 0 ACABHN CN1CCC[C@@]2(CNCCO2)C1 82400811 343601376 /nfs/dbraw/zinc/60/13/76/343601376.db2.gz CCIMEWLHGXLPAX-SECBINFHSA-N 0 3 170.256 0.071 40 0 ACABHN C[C@H](N)C(=O)C1CC1 82411795 343602954 /nfs/dbraw/zinc/60/29/54/343602954.db2.gz ULIMPCRNBRPQQS-BYPYZUCNSA-N 0 3 113.160 0.313 40 0 ACABHN Cc1cc(CN)c(C)nn1 82410783 343602984 /nfs/dbraw/zinc/60/29/84/343602984.db2.gz QINDCBMNRZBYFB-UHFFFAOYSA-N 0 3 137.186 0.552 40 0 ACABHN CC[C@H](N)C(=O)C1CC1 82411309 343603125 /nfs/dbraw/zinc/60/31/25/343603125.db2.gz VITSSWBCTSEKBF-LURJTMIESA-N 0 3 127.187 0.703 40 0 ACABHN CC[C@@H](N)C(=O)C1CC1 82411310 343603153 /nfs/dbraw/zinc/60/31/53/343603153.db2.gz VITSSWBCTSEKBF-ZCFIWIBFSA-N 0 3 127.187 0.703 40 0 ACABHN Cc1ncncc1CN 82411612 343603247 /nfs/dbraw/zinc/60/32/47/343603247.db2.gz GBOITEPHVJPFIU-UHFFFAOYSA-N 0 3 123.159 0.244 40 0 in-vitro ACABHN C[C@H]([NH3+])c1nc([C@@H]2CCCO2)n[n-]1 82510251 343604971 /nfs/dbraw/zinc/60/49/71/343604971.db2.gz JPLDGOJNDDMJEU-WDSKDSINSA-N 0 3 182.227 0.676 40 0 ACABHN C[C@H]([NH3+])c1nc([C@H]2CCCO2)n[n-]1 82510253 343605069 /nfs/dbraw/zinc/60/50/69/343605069.db2.gz JPLDGOJNDDMJEU-NTSWFWBYSA-N 0 3 182.227 0.676 40 0 ACABHN C[C@H](N)c1nc2ccccc2c(=O)[nH]1 82530200 343605959 /nfs/dbraw/zinc/60/59/59/343605959.db2.gz HBVIYECEIAROEK-LURJTMIESA-N 0 3 189.218 0.943 40 0 ACABHN CCn1ccc(C)c(CN)c1=O 82632880 343608583 /nfs/dbraw/zinc/60/85/83/343608583.db2.gz HOMDJHVKFFGBDQ-UHFFFAOYSA-N 0 3 166.224 0.635 40 0 ACABHN C[C@H](N)c1ccc[nH]c1=O 82662644 343609540 /nfs/dbraw/zinc/60/95/40/343609540.db2.gz JANFAROJEDNQSA-YFKPBYRVSA-N 0 3 138.170 0.395 40 0 ACABHN C[C@H](N)c1cc2c([nH]c1=O)CCC2 82673375 343609626 /nfs/dbraw/zinc/60/96/26/343609626.db2.gz BBTNVBDCNPXZSI-LURJTMIESA-N 0 3 178.235 0.883 40 0 ACABHN Cc1nn(C)c(C)c1N1CCNCC1 82713031 343611457 /nfs/dbraw/zinc/61/14/57/343611457.db2.gz RVIXVGAZPPVRBQ-UHFFFAOYSA-N 0 3 194.282 0.447 40 0 ACABHN CNCC(=O)C1CC1 82828846 343612788 /nfs/dbraw/zinc/61/27/88/343612788.db2.gz CKXIOQPTRNFMDU-UHFFFAOYSA-N 0 3 113.160 0.185 40 0 ACABHN Cc1cc(C2(N)CC2)nn1C 82840988 343613517 /nfs/dbraw/zinc/61/35/17/343613517.db2.gz CPGVVFCSZMUFAH-UHFFFAOYSA-N 0 3 151.213 0.676 40 0 ACABHN Cc1cc([C@H]2CNCCO2)[nH]n1 82855825 343613987 /nfs/dbraw/zinc/61/39/87/343613987.db2.gz LFQRYZIGXJRMPF-MRVPVSSYSA-N 0 3 167.212 0.379 40 0 ACABHN Cc1nnc([C@@]2(C)CCCN2)o1 82852895 343614019 /nfs/dbraw/zinc/61/40/19/343614019.db2.gz ANFSZINVOPQWPS-MRVPVSSYSA-N 0 3 167.212 0.977 40 0 ACABHN Cc1nnc([C@]2(C)CCCN2)o1 82852894 343614179 /nfs/dbraw/zinc/61/41/79/343614179.db2.gz ANFSZINVOPQWPS-QMMMGPOBSA-N 0 3 167.212 0.977 40 0 ACABHN Cc1nn(C)c(C)c1C1(N)CC1 82851593 343614236 /nfs/dbraw/zinc/61/42/36/343614236.db2.gz LKXNQZFYWNHJCN-UHFFFAOYSA-N 0 3 165.240 0.985 40 0 ACABHN CN(C)c1ccncc1CN 83138051 343616774 /nfs/dbraw/zinc/61/67/74/343616774.db2.gz WQNCLEWHLMOOJZ-UHFFFAOYSA-N 0 3 151.213 0.606 40 0 ACABHN CC[C@@H]1CC(=O)CCN1 83267383 343617657 /nfs/dbraw/zinc/61/76/57/343617657.db2.gz QXEIRMLCUYRJCT-ZCFIWIBFSA-N 0 3 127.187 0.718 40 0 ACABHN CC[C@H]1CC(=O)CCN1 83267384 343617676 /nfs/dbraw/zinc/61/76/76/343617676.db2.gz QXEIRMLCUYRJCT-LURJTMIESA-N 0 3 127.187 0.718 40 0 ACABHN Cc1ccc(CN)[nH]1 83267244 343617902 /nfs/dbraw/zinc/61/79/02/343617902.db2.gz QZCHWUDXRODWKU-UHFFFAOYSA-N 0 3 110.160 0.782 40 0 ACABHN CC1CCN(C[C@H]2COCCN2)CC1 83874128 343627247 /nfs/dbraw/zinc/62/72/47/343627247.db2.gz LJLPRJADAOXJCU-NSHDSACASA-N 0 3 198.310 0.707 40 0 ACABHN CC1CCN(C[C@@H]2COCCN2)CC1 83874127 343627416 /nfs/dbraw/zinc/62/74/16/343627416.db2.gz LJLPRJADAOXJCU-LLVKDONJSA-N 0 3 198.310 0.707 40 0 ACABHN NCc1cn(-c2cccnc2)nn1 83963718 343628974 /nfs/dbraw/zinc/62/89/74/343628974.db2.gz DNAOSVJVDBGCCG-UHFFFAOYSA-N 0 3 175.195 0.121 40 0 ACABHN Cc1cn2c(n1)[C@@H](N)CCC2 83962487 343629030 /nfs/dbraw/zinc/62/90/30/343629030.db2.gz VFBWRQPRLOFAGN-ZETCQYMHSA-N 0 3 151.213 0.985 40 0 ACABHN Cc1cn2c(n1)[C@H](N)CCC2 83962485 343629059 /nfs/dbraw/zinc/62/90/59/343629059.db2.gz VFBWRQPRLOFAGN-SSDOTTSWSA-N 0 3 151.213 0.985 40 0 ACABHN C[C@H](N)c1nc2cnccc2n1C 84132354 343631360 /nfs/dbraw/zinc/63/13/60/343631360.db2.gz KYALOPWJULUIPG-LURJTMIESA-N 0 3 176.223 0.988 40 0 ACABHN Cc1cc(CNCCN(C)C)n(C)n1 84243764 343632971 /nfs/dbraw/zinc/63/29/71/343632971.db2.gz WTJDQBOLGPHMBS-UHFFFAOYSA-N 0 3 196.298 0.380 40 0 ACABHN CCn1c(C)nc2c(c1=O)CNCC2 84249215 343633157 /nfs/dbraw/zinc/63/31/57/343633157.db2.gz GNKMNUULDOUYCD-UHFFFAOYSA-N 0 3 193.250 0.217 40 0 ACABHN CN1CC[C@@H]2CCCN[C@@H]21 84327567 343634259 /nfs/dbraw/zinc/63/42/59/343634259.db2.gz OXTYZLXHSRSSKX-JGVFFNPUSA-N 0 3 140.230 0.648 40 0 ACABHN CN1CC[C@H]2CCCN[C@@H]21 84327565 343634327 /nfs/dbraw/zinc/63/43/27/343634327.db2.gz OXTYZLXHSRSSKX-HTQZYQBOSA-N 0 3 140.230 0.648 40 0 ACABHN C[C@H]1CCNC[C@H]1F 95218380 343683357 /nfs/dbraw/zinc/68/33/57/343683357.db2.gz AJTJCPRPZUUJPS-NTSWFWBYSA-N 0 3 117.167 0.954 40 0 in-vitro ACABHN CN1CCC(=O)Nc2cnccc21 86159365 343649736 /nfs/dbraw/zinc/64/97/36/343649736.db2.gz SUESKKPTBIXDSA-UHFFFAOYSA-N 0 3 177.207 0.860 40 0 ACABHN CC(C)[C@@H](CO)NCc1ccnn1C 86121609 343650024 /nfs/dbraw/zinc/65/00/24/343650024.db2.gz JAPSELJJDQNZSZ-SNVBAGLBSA-N 0 3 197.282 0.527 40 0 ACABHN CC(C)[C@H](CO)NCc1ccnn1C 86121612 343650110 /nfs/dbraw/zinc/65/01/10/343650110.db2.gz JAPSELJJDQNZSZ-JTQLQIEISA-N 0 3 197.282 0.527 40 0 ACABHN CC[C@@H]([C@H](N)C1CC1)S(C)(=O)=O 96524923 343698316 /nfs/dbraw/zinc/69/83/16/343698316.db2.gz DMIOCDDHDMUXTM-JGVFFNPUSA-N 0 3 191.296 0.547 40 0 ACABHN Cc1c(CNCCN(C)C)cnn1C 86551849 343652392 /nfs/dbraw/zinc/65/23/92/343652392.db2.gz FKZGHQISKLANQN-UHFFFAOYSA-N 0 3 196.298 0.380 40 0 ACABHN CNCC(=O)NC1CCSCC1 96523446 343698521 /nfs/dbraw/zinc/69/85/21/343698521.db2.gz QJWJBLVLLGHUDK-UHFFFAOYSA-N 0 3 188.296 0.218 40 0 ACABHN CC1=c2ccccc2=CCN1 89548300 343674538 /nfs/dbraw/zinc/67/45/38/343674538.db2.gz UBEZZSZFHNKLIO-UHFFFAOYSA-N 0 3 145.205 0.198 40 0 ACABHN CN1CCC[C@@H](n2cc(CN)nn2)C1 95096498 343681636 /nfs/dbraw/zinc/68/16/36/343681636.db2.gz OKSNSXDUJCSEMZ-SECBINFHSA-N 0 3 195.270 0.004 40 0 ACABHN CC(C)n1ncc2c(c1=O)CNCC2 95098022 343681672 /nfs/dbraw/zinc/68/16/72/343681672.db2.gz MSJCWSLXZGXDEF-UHFFFAOYSA-N 0 3 193.250 0.470 40 0 ACABHN CN1CCC[C@H](n2cc(N)nn2)C1 95097697 343681914 /nfs/dbraw/zinc/68/19/14/343681914.db2.gz YTYIQNFIJSKKPA-ZETCQYMHSA-N 0 3 181.243 0.127 40 0 ACABHN CN1CCC[C@@H](n2cc(N)nn2)C1 95097698 343682018 /nfs/dbraw/zinc/68/20/18/343682018.db2.gz YTYIQNFIJSKKPA-SSDOTTSWSA-N 0 3 181.243 0.127 40 0 ACABHN C[C@H]1CCNC[C@@H]1F 95218376 343683175 /nfs/dbraw/zinc/68/31/75/343683175.db2.gz AJTJCPRPZUUJPS-WDSKDSINSA-N 0 3 117.167 0.954 40 0 in-vitro ACABHN NCc1cnc(F)c(F)c1 95631134 343685055 /nfs/dbraw/zinc/68/50/55/343685055.db2.gz GJCPAMCJDPRJCJ-UHFFFAOYSA-N 0 3 144.124 0.819 40 0 ACABHN Cc1cncc(F)c1CN 95768495 343687470 /nfs/dbraw/zinc/68/74/70/343687470.db2.gz CHJVSENERKXRAC-UHFFFAOYSA-N 0 3 140.161 0.988 40 0 ACABHN Cc1cc(F)cnc1NN 95830499 343688160 /nfs/dbraw/zinc/68/81/60/343688160.db2.gz HMTJVMXJVSCPMW-UHFFFAOYSA-N 0 3 141.149 0.815 40 0 ACABHN CC[C@H](C)N1CCOC2(CNC2)C1 96050995 343694392 /nfs/dbraw/zinc/69/43/92/343694392.db2.gz DLKCZGZIXJFTFR-VIFPVBQESA-N 0 3 184.283 0.459 40 0 ACABHN Cc1ccc2c(n1)N(C)CCNC2 96260857 343694944 /nfs/dbraw/zinc/69/49/44/343694944.db2.gz OMLNCOONAQDILW-UHFFFAOYSA-N 0 3 177.251 0.929 40 0 ACABHN CCn1ccc(C2(N)CC2)n1 96509251 343697281 /nfs/dbraw/zinc/69/72/81/343697281.db2.gz MDNKQCRWLGBXDK-UHFFFAOYSA-N 0 3 151.213 0.851 40 0 ACABHN CCn1cc(C2(N)CC2)cn1 96509250 343697287 /nfs/dbraw/zinc/69/72/87/343697287.db2.gz KFDGRTPNUNVDFZ-UHFFFAOYSA-N 0 3 151.213 0.851 40 0 ACABHN C[C@H](N)c1nc2cnccc2c(=O)[nH]1 96510438 343697779 /nfs/dbraw/zinc/69/77/79/343697779.db2.gz NMHZSJDWVAKOBO-YFKPBYRVSA-N 0 3 190.206 0.338 40 0 ACABHN CCn1cc2c(n1)CCNC2 96510406 343697890 /nfs/dbraw/zinc/69/78/90/343697890.db2.gz JZKZDGHAZCVDBU-UHFFFAOYSA-N 0 3 151.213 0.549 40 0 ACABHN Cc1[nH]c(=O)c(CN)c(C)c1F 96515775 343697913 /nfs/dbraw/zinc/69/79/13/343697913.db2.gz GSGIFDHBMRRMRY-UHFFFAOYSA-N 0 3 170.187 0.590 40 0 ACABHN CN(C)CCNCc1ccn(C)n1 96524388 343698167 /nfs/dbraw/zinc/69/81/67/343698167.db2.gz DKUXXWLYRLCTAO-UHFFFAOYSA-N 0 3 182.271 0.071 40 0 ACABHN CC[C@H]([C@H](C)N)S(C)(=O)=O 96524914 343698173 /nfs/dbraw/zinc/69/81/73/343698173.db2.gz JHMNSRNFWLUGNS-NTSWFWBYSA-N 0 3 165.258 0.157 40 0 ACABHN CC[C@H]([C@@H](C)N)S(C)(=O)=O 96524912 343698190 /nfs/dbraw/zinc/69/81/90/343698190.db2.gz JHMNSRNFWLUGNS-PHDIDXHHSA-N 0 3 165.258 0.157 40 0 ACABHN CC[C@@H]([C@@H](C)N)S(C)(=O)=O 96524911 343698270 /nfs/dbraw/zinc/69/82/70/343698270.db2.gz JHMNSRNFWLUGNS-RITPCOANSA-N 0 3 165.258 0.157 40 0 ACABHN C[C@H]([C@H](N)C1CC1)S(C)(=O)=O 96524808 343698341 /nfs/dbraw/zinc/69/83/41/343698341.db2.gz GNTXEGLLXMSUOA-VDTYLAMSSA-N 0 3 177.269 0.157 40 0 ACABHN C[C@H]([C@H](N)C(C)(C)C)S(C)(=O)=O 96524804 343698363 /nfs/dbraw/zinc/69/83/63/343698363.db2.gz NGTWJDXWICVFSN-RQJHMYQMSA-N 0 3 193.312 0.793 40 0 ACABHN CC[C@H]([C@H](N)C1CC1)S(C)(=O)=O 96524924 343698405 /nfs/dbraw/zinc/69/84/05/343698405.db2.gz DMIOCDDHDMUXTM-HTQZYQBOSA-N 0 3 191.296 0.547 40 0 ACABHN CC[C@@H]([C@H](C)N)S(C)(=O)=O 96524913 343698423 /nfs/dbraw/zinc/69/84/23/343698423.db2.gz JHMNSRNFWLUGNS-WDSKDSINSA-N 0 3 165.258 0.157 40 0 ACABHN C[C@H]([C@@H](N)C1CC1)S(C)(=O)=O 96524810 343698461 /nfs/dbraw/zinc/69/84/61/343698461.db2.gz GNTXEGLLXMSUOA-IYSWYEEDSA-N 0 3 177.269 0.157 40 0 ACABHN C[C@H](N)c1ccn(CCF)n1 96524114 343698504 /nfs/dbraw/zinc/69/85/04/343698504.db2.gz QDLATGCIUMPMDQ-LURJTMIESA-N 0 3 157.192 0.872 40 0 ACABHN C[C@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O 96524806 343698564 /nfs/dbraw/zinc/69/85/64/343698564.db2.gz NGTWJDXWICVFSN-RNFRBKRXSA-N 0 3 193.312 0.793 40 0 ACABHN CC[C@@H]([C@@H](N)C1CC1)S(C)(=O)=O 96524925 343698694 /nfs/dbraw/zinc/69/86/94/343698694.db2.gz DMIOCDDHDMUXTM-YUMQZZPRSA-N 0 3 191.296 0.547 40 0 ACABHN CC[C@@H]([C@H](C)N)S(=O)(=O)CC 96524984 343698919 /nfs/dbraw/zinc/69/89/19/343698919.db2.gz PPKATCJNZIBYPG-BQBZGAKWSA-N 0 3 179.285 0.547 40 0 ACABHN CC[C@H]([C@H](C)N)S(=O)(=O)CC 96524985 343698945 /nfs/dbraw/zinc/69/89/45/343698945.db2.gz PPKATCJNZIBYPG-NKWVEPMBSA-N 0 3 179.285 0.547 40 0 ACABHN NCc1cccc2c1OCCN2 96868726 343701220 /nfs/dbraw/zinc/70/12/20/343701220.db2.gz CCFPAXVPLHNINM-UHFFFAOYSA-N 0 3 164.208 0.950 40 0 ACABHN C1CC(CN2CCOCC2)CCO1 98177382 343706036 /nfs/dbraw/zinc/70/60/36/343706036.db2.gz KWYLXUUFGSNETM-UHFFFAOYSA-N 0 3 185.267 0.745 40 0 ACABHN Cc1cnc(Cl)nc1CN 98181609 343706475 /nfs/dbraw/zinc/70/64/75/343706475.db2.gz SVPDEWHTCZBCLJ-UHFFFAOYSA-N 0 3 157.604 0.897 40 0 ACABHN C[C@H]1CNC=C(N)S1 100259077 343714161 /nfs/dbraw/zinc/71/41/61/343714161.db2.gz AVVCDPVFZLVVDU-BYPYZUCNSA-N 0 3 130.216 0.469 40 0 ACABHN CN1[C@@H]2C=C[C@H]1C[C@@H](O)C2 101661466 343724930 /nfs/dbraw/zinc/72/49/30/343724930.db2.gz GXSKBBRWKUAYEJ-JIGDXULJSA-N 0 3 139.198 0.380 40 0 ACABHN CN1[C@@H]2CSC[C@H]1C[C@@H](O)C2 102263554 343725954 /nfs/dbraw/zinc/72/59/54/343725954.db2.gz DSYHKDDLZXNWCG-RNLVFQAGSA-N 0 3 173.281 0.557 40 0 ACABHN CN1[C@@H]2CSC[C@H]1C[C@H](O)C2 102263551 343725959 /nfs/dbraw/zinc/72/59/59/343725959.db2.gz DSYHKDDLZXNWCG-JIGDXULJSA-N 0 3 173.281 0.557 40 0 ACABHN Cc1cnc(NN)c(F)c1 104569053 343732891 /nfs/dbraw/zinc/73/28/91/343732891.db2.gz GDAYSXGGKWOQSP-UHFFFAOYSA-N 0 3 141.149 0.815 40 0 ACABHN CP1(=O)CCNCC1 104691555 343735351 /nfs/dbraw/zinc/73/53/51/343735351.db2.gz UHFYKYIWDOJNDR-UHFFFAOYSA-N 0 3 133.131 0.583 40 0 ACABHN CN(C)[C@H]1CCNC[C@@H]1F 107272496 343748481 /nfs/dbraw/zinc/74/84/81/343748481.db2.gz ZEHOSWZYOYLIAL-BQBZGAKWSA-N 0 3 146.209 0.248 40 0 ACABHN CN(C)[C@@H]1CCNC[C@@H]1F 107272492 343748530 /nfs/dbraw/zinc/74/85/30/343748530.db2.gz ZEHOSWZYOYLIAL-NKWVEPMBSA-N 0 3 146.209 0.248 40 0 ACABHN CCn1cnc(CNC)c1 107324147 343749291 /nfs/dbraw/zinc/74/92/91/343749291.db2.gz OFGCNWFOEPUHPD-UHFFFAOYSA-N 0 3 139.202 0.622 40 0 ACABHN C[C@]1(c2cccnc2)CNCCO1 108291977 343751597 /nfs/dbraw/zinc/75/15/97/343751597.db2.gz WBACVUKAHZXQOW-SNVBAGLBSA-N 0 3 178.235 0.917 40 0 ACABHN C[C@@]1(c2cccnc2)CNCCO1 108291980 343751851 /nfs/dbraw/zinc/75/18/51/343751851.db2.gz WBACVUKAHZXQOW-JTQLQIEISA-N 0 3 178.235 0.917 40 0 ACABHN Cc1ncccc1C(=N)NO 115416606 343766765 /nfs/dbraw/zinc/76/67/65/343766765.db2.gz JGGNQDATWGWRIQ-UHFFFAOYSA-N 0 3 151.169 0.694 40 0 ACABHN OCCN1CCC(F)(F)CC1 116281548 343769099 /nfs/dbraw/zinc/76/90/99/343769099.db2.gz FIOGEOHNBIXNID-UHFFFAOYSA-N 0 3 165.183 0.710 40 0 ACABHN CN1CCC(CC(N)=O)CC1 118105780 343774321 /nfs/dbraw/zinc/77/43/21/343774321.db2.gz XCFAROXCTBJDSD-UHFFFAOYSA-N 0 3 156.229 0.204 40 0 ACABHN CCN1CC[C@@H](N)[C@H](F)C1 118561374 343776140 /nfs/dbraw/zinc/77/61/40/343776140.db2.gz LRIARRCQACXUJM-RNFRBKRXSA-N 0 3 146.209 0.377 40 0 ACABHN Cc1nn(C)cc1CNCCN(C)C 125920129 343792721 /nfs/dbraw/zinc/79/27/21/343792721.db2.gz MSRKODBMWVKEHJ-UHFFFAOYSA-N 0 3 196.298 0.380 40 0 ACABHN CN1CCC(C(=O)N(C)C)CC1 137177087 343984065 /nfs/dbraw/zinc/98/40/65/343984065.db2.gz MORFIZKYBRXBGO-UHFFFAOYSA-N 0 3 170.256 0.416 40 0 ACABHN CN1CCCN(c2ncccn2)CC1 140231295 343998848 /nfs/dbraw/zinc/99/88/48/343998848.db2.gz BGVSSOFBNOORQA-UHFFFAOYSA-N 0 3 192.266 0.619 40 0 ACABHN C[C@@H](CO)N1CCC1 144141550 344024737 /nfs/dbraw/zinc/02/47/37/344024737.db2.gz FVLFVONOIGORQV-LURJTMIESA-N 0 3 115.176 0.073 40 0 ACABHN CN(C)[C@@H]1CCCN1C 144788330 344029386 /nfs/dbraw/zinc/02/93/86/344029386.db2.gz NZPPIMUZBKAXCA-ZETCQYMHSA-N 0 3 128.219 0.600 40 0 ACABHN CN[C@@H]1CCOC[C@@H]1F 144824528 344029448 /nfs/dbraw/zinc/02/94/48/344029448.db2.gz KNIHUQZEHNEUHH-NTSWFWBYSA-N 0 3 133.166 0.333 40 0 ACABHN CN[C@H]1CCOC[C@@H]1F 144824735 344029844 /nfs/dbraw/zinc/02/98/44/344029844.db2.gz KNIHUQZEHNEUHH-WDSKDSINSA-N 0 3 133.166 0.333 40 0 ACABHN CC(C)(N)c1nc(CO)cs1 146852890 344042728 /nfs/dbraw/zinc/04/27/28/344042728.db2.gz ZXOUNYMEGSWYMZ-UHFFFAOYSA-N 0 3 172.253 0.829 40 0 ACABHN CCCCC[C@H](N)C(=O)NC 147195054 344043843 /nfs/dbraw/zinc/04/38/43/344043843.db2.gz YLBHPLDJISPYOJ-ZETCQYMHSA-N 0 3 158.245 0.640 40 0 in-vitro ACABHN CC(C)OC1(C)CNC1 149060935 344061793 /nfs/dbraw/zinc/06/17/93/344061793.db2.gz NWNVOVCJWZZWFE-UHFFFAOYSA-N 0 3 129.203 0.773 40 0 ACABHN NC[C@@H](F)C1CCOCC1 156347016 344082980 /nfs/dbraw/zinc/08/29/80/344082980.db2.gz BILLBUPDIYENBH-SSDOTTSWSA-N 0 3 147.193 0.710 40 0 ACABHN NC[C@H](F)C1CCOCC1 156347130 344083001 /nfs/dbraw/zinc/08/30/01/344083001.db2.gz BILLBUPDIYENBH-ZETCQYMHSA-N 0 3 147.193 0.710 40 0 ACABHN Cc1nn(C)cc1CNCCCCO 160234962 344160627 /nfs/dbraw/zinc/16/06/27/344160627.db2.gz SDQJRNFNNVFQHX-UHFFFAOYSA-N 0 3 197.282 0.591 40 0 ACABHN CC(C)n1cc(CNCCO)cn1 164080258 344236304 /nfs/dbraw/zinc/23/63/04/344236304.db2.gz IMTBESBVTBMMQB-UHFFFAOYSA-N 0 3 183.255 0.546 40 0 ACABHN NC[C@@H](C(N)=O)c1ccc(Cl)cc1 167024079 344295388 /nfs/dbraw/zinc/29/53/88/344295388.db2.gz AAAGDYHNBSNDJP-MRVPVSSYSA-N 0 3 198.653 0.868 40 0 ACABHN N#CN1CC[C@@H](N2CCCC2)C1 168202750 344324383 /nfs/dbraw/zinc/32/43/83/344324383.db2.gz JLBNALCPGOPUQM-SECBINFHSA-N 0 3 165.240 0.638 40 0 ACABHN N#CN1CC[C@H](N2CCCC2)C1 168202849 344324631 /nfs/dbraw/zinc/32/46/31/344324631.db2.gz JLBNALCPGOPUQM-VIFPVBQESA-N 0 3 165.240 0.638 40 0 ACABHN Cc1ccc(N(C)N)nc1 168206611 344324879 /nfs/dbraw/zinc/32/48/79/344324879.db2.gz SZXZGSPJMACIJH-UHFFFAOYSA-N 0 3 137.186 0.700 40 0 ACABHN O[C@H]1CNC[C@@H](C(F)(F)F)C1 169023027 344342624 /nfs/dbraw/zinc/34/26/24/344342624.db2.gz ZNWMHVACINVUCM-CRCLSJGQSA-N 0 3 169.146 0.519 40 0 ACABHN Cc1cccc(N(C)N)n1 199550612 344361228 /nfs/dbraw/zinc/36/12/28/344361228.db2.gz BUNMLXOBMBERBQ-UHFFFAOYSA-N 0 3 137.186 0.700 40 0 ACABHN CNC(=O)CC1CCN(C)CC1 202368927 344366765 /nfs/dbraw/zinc/36/67/65/344366765.db2.gz OUSKOZBYBYPAHH-UHFFFAOYSA-N 0 3 170.256 0.464 40 0 ACABHN C[C@H]1C[C@@H](O)CN1CCF 217872858 344407529 /nfs/dbraw/zinc/40/75/29/344407529.db2.gz GZQCHPVCZPYNCG-NKWVEPMBSA-N 0 3 147.193 0.411 40 0 ACABHN CN1CC[C@@H](c2cc(CCO)on2)C1 205701273 344374148 /nfs/dbraw/zinc/37/41/48/344374148.db2.gz HGKIDVFKNQUMFJ-MRVPVSSYSA-N 0 3 196.250 0.629 40 0 ACABHN CN1CC[C@H](c2cc(CCO)on2)C1 205701256 344374157 /nfs/dbraw/zinc/37/41/57/344374157.db2.gz HGKIDVFKNQUMFJ-QMMMGPOBSA-N 0 3 196.250 0.629 40 0 ACABHN NCc1ccnc(N2CCCC2=O)c1 213485441 344381195 /nfs/dbraw/zinc/38/11/95/344381195.db2.gz AUIVOWSBHKYIOE-UHFFFAOYSA-N 0 3 191.234 0.667 40 0 ACABHN CN1CC[C@@H]2CCCN[C@H]21 217534979 344402839 /nfs/dbraw/zinc/40/28/39/344402839.db2.gz OXTYZLXHSRSSKX-YUMQZZPRSA-N 0 3 140.230 0.648 40 0 ACABHN CN1CC[C@H]2CCCN[C@H]21 217535069 344403032 /nfs/dbraw/zinc/40/30/32/344403032.db2.gz OXTYZLXHSRSSKX-SFYZADRCSA-N 0 3 140.230 0.648 40 0 ACABHN C[C@H]1COc2c(CN)cnn2C1 217693543 344404909 /nfs/dbraw/zinc/40/49/09/344404909.db2.gz UIZRCIZBNCMEQO-ZCFIWIBFSA-N 0 3 167.212 0.370 40 0 ACABHN CC[C@H]1C[C@H](O)CN1CCF 217875416 344407518 /nfs/dbraw/zinc/40/75/18/344407518.db2.gz MXKKVEPSYNPNCA-YUMQZZPRSA-N 0 3 161.220 0.801 40 0 ACABHN C[C@H]1C[C@H](O)CN1CCF 217873027 344407581 /nfs/dbraw/zinc/40/75/81/344407581.db2.gz GZQCHPVCZPYNCG-BQBZGAKWSA-N 0 3 147.193 0.411 40 0 ACABHN CC[C@H]1C[C@@H](O)CN1CCF 217875246 344407593 /nfs/dbraw/zinc/40/75/93/344407593.db2.gz MXKKVEPSYNPNCA-JGVFFNPUSA-N 0 3 161.220 0.801 40 0 ACABHN CC(C)N1C[C@H]2NCCO[C@@H]2C1 218698296 344415214 /nfs/dbraw/zinc/41/52/14/344415214.db2.gz QLOLGDLXFSSXPP-RKDXNWHRSA-N 0 3 170.256 0.067 40 0 ACABHN Cn1nc(-c2cccnc2)cc1CN 219297184 344421911 /nfs/dbraw/zinc/42/19/11/344421911.db2.gz GOBBEMLECDTUPE-UHFFFAOYSA-N 0 3 188.234 0.941 40 0 ACABHN Cn1nc(-c2ccccn2)cc1CN 219297144 344422192 /nfs/dbraw/zinc/42/21/92/344422192.db2.gz FKHPYFQFHCCEHP-UHFFFAOYSA-N 0 3 188.234 0.941 40 0 ACABHN C[C@@]1(C(F)(F)F)CNCCN1 219412658 344423467 /nfs/dbraw/zinc/42/34/67/344423467.db2.gz FFUQHTSYYBWCAR-YFKPBYRVSA-N 0 3 168.162 0.500 40 0 ACABHN C[C@@H]1CN[C@@H]2CCC[C@H]2O1 219388555 344423653 /nfs/dbraw/zinc/42/36/53/344423653.db2.gz XPEYZSODBOTKKV-BWZBUEFSSA-N 0 3 141.214 0.916 40 0 ACABHN C[C@]1(C(F)(F)F)CNCCN1 219412588 344423793 /nfs/dbraw/zinc/42/37/93/344423793.db2.gz FFUQHTSYYBWCAR-RXMQYKEDSA-N 0 3 168.162 0.500 40 0 ACABHN NC[C@H](C(N)=O)c1ccc(Cl)cc1 220877946 344436317 /nfs/dbraw/zinc/43/63/17/344436317.db2.gz AAAGDYHNBSNDJP-QMMMGPOBSA-N 0 3 198.653 0.868 40 0 ACABHN CC1(C)CNC[C@H](F)[C@@H]1O 222022689 344448354 /nfs/dbraw/zinc/44/83/54/344448354.db2.gz JETLXIXZJFCRIB-WDSKDSINSA-N 0 3 147.193 0.315 40 0 ACABHN CC1(C)CNC[C@H](F)[C@H]1O 222022815 344448438 /nfs/dbraw/zinc/44/84/38/344448438.db2.gz JETLXIXZJFCRIB-NTSWFWBYSA-N 0 3 147.193 0.315 40 0 ACABHN CC(=O)N1[C@@H](C)[C@H](C)N[C@H](C)[C@H]1C 225620038 344483513 /nfs/dbraw/zinc/48/35/13/344483513.db2.gz VSXCRGOTCLUJJF-SPJNRGJMSA-N 0 3 184.283 0.992 40 0 ACABHN CC(=O)N1[C@@H](C)[C@H](C)N[C@H](C)[C@@H]1C 225620006 344483604 /nfs/dbraw/zinc/48/36/04/344483604.db2.gz VSXCRGOTCLUJJF-KZVJFYERSA-N 0 3 184.283 0.992 40 0 ACABHN CN(C)CCNc1ccnnc1 225734721 344485270 /nfs/dbraw/zinc/48/52/70/344485270.db2.gz IHRDXZOYBCVKOZ-UHFFFAOYSA-N 0 3 166.228 0.450 40 0 ACABHN Nc1cc(-n2cncn2)ccn1 227667490 344543124 /nfs/dbraw/zinc/54/31/24/344543124.db2.gz INTVDXOGXBRPFP-UHFFFAOYSA-N 0 3 161.168 0.245 40 0 ACABHN COc1cc(C)n(CCN)c(=O)c1 231564286 344654656 /nfs/dbraw/zinc/65/46/56/344654656.db2.gz MDRIUZJPWMISLW-UHFFFAOYSA-N 0 3 182.223 0.124 40 0 ACABHN CCNCc1cccc(=O)[nH]1 233538972 344703037 /nfs/dbraw/zinc/70/30/37/344703037.db2.gz SDNIEIXWTOHGRD-UHFFFAOYSA-N 0 3 152.197 0.484 40 0 ACABHN CCn1nccc1CNCCCCO 234209874 344714870 /nfs/dbraw/zinc/71/48/70/344714870.db2.gz JSFUEDUBZUGLSA-UHFFFAOYSA-N 0 3 197.282 0.765 40 0 ACABHN CCn1cc(CNCCCCO)cn1 234223829 344715524 /nfs/dbraw/zinc/71/55/24/344715524.db2.gz VMMCIFWNDOXHKK-UHFFFAOYSA-N 0 3 197.282 0.765 40 0 ACABHN Cc1cc(CNCCCCO)n(C)n1 235760481 344765566 /nfs/dbraw/zinc/76/55/66/344765566.db2.gz SVBYQMOMTLQWIU-UHFFFAOYSA-N 0 3 197.282 0.591 40 0 ACABHN COC(=O)C[C@@H]1CNCCC1(F)F 238344638 344802300 /nfs/dbraw/zinc/80/23/00/344802300.db2.gz PPCDKINVHZQHJK-ZCFIWIBFSA-N 0 3 193.193 0.794 40 0 ACABHN COC(=O)C[C@H]1CNCCC1(F)F 238372711 344803522 /nfs/dbraw/zinc/80/35/22/344803522.db2.gz PPCDKINVHZQHJK-LURJTMIESA-N 0 3 193.193 0.794 40 0 ACABHN Cn1c(Br)cnc1N 238537571 344811461 /nfs/dbraw/zinc/81/14/61/344811461.db2.gz NIUBJORXGIDVNS-UHFFFAOYSA-N 0 3 176.017 0.765 40 0 ACABHN Cc1c[nH]c2ncnc(CN)c12 238558002 344812826 /nfs/dbraw/zinc/81/28/26/344812826.db2.gz OYKRCSYBWDLUSO-UHFFFAOYSA-N 0 3 162.196 0.725 40 0 ACABHN NCc1c[nH]c2nc[nH]c(=O)c12 238627339 344816235 /nfs/dbraw/zinc/81/62/35/344816235.db2.gz HKYGPKHJNDVECS-UHFFFAOYSA-N 0 3 164.168 0.122 40 0 ACABHN NCc1cccnc1CCO 238688821 344819441 /nfs/dbraw/zinc/81/94/41/344819441.db2.gz MPGWSYCRHNSFGS-UHFFFAOYSA-N 0 3 152.197 0.075 40 0 ACABHN C[C@H]1C[C@]([NH3+])(C(=O)[O-])C[C@@H](C)N1C 242538700 344824992 /nfs/dbraw/zinc/82/49/92/344824992.db2.gz JCMXBRFASQJWQK-QMSLJYSESA-N 0 3 186.255 0.271 40 0 ACABHN C[C@H]1CC(=O)NCC(C)(C)N1 242498626 344825234 /nfs/dbraw/zinc/82/52/34/344825234.db2.gz HKNBIPSIEYGAMV-LURJTMIESA-N 0 3 156.229 0.263 40 0 ACABHN CC1CC(C(=O)N2CCCNCC2)C1 242614843 344825446 /nfs/dbraw/zinc/82/54/46/344825446.db2.gz PJZOWHIRXFCNOY-UHFFFAOYSA-N 0 3 196.294 0.854 40 0 ACABHN Cc1nn(C)c(F)c1CN 252483139 344899371 /nfs/dbraw/zinc/89/93/71/344899371.db2.gz DVXWKUNOEPXLGY-UHFFFAOYSA-N 0 3 143.165 0.326 40 0 ACABHN C[C@@H]1CC[C@@H]1C(=O)N1CCCNCC1 252492050 344899690 /nfs/dbraw/zinc/89/96/90/344899690.db2.gz MBKPKFZFDDEVHC-ZJUUUORDSA-N 0 3 196.294 0.854 40 0 ACABHN CCNCc1cc2c(cn1)OCCO2 252490039 344899683 /nfs/dbraw/zinc/89/96/83/344899683.db2.gz KHTQKVQPFJBGJU-UHFFFAOYSA-N 0 3 194.234 0.962 40 0 ACABHN C[C@H]1CC[C@H]1C(=O)N1CCCNCC1 252492049 344899768 /nfs/dbraw/zinc/89/97/68/344899768.db2.gz MBKPKFZFDDEVHC-VHSXEESVSA-N 0 3 196.294 0.854 40 0 ACABHN C[C@@H]1CC[C@H]1C(=O)N1CCCNCC1 252492047 344899909 /nfs/dbraw/zinc/89/99/09/344899909.db2.gz MBKPKFZFDDEVHC-NXEZZACHSA-N 0 3 196.294 0.854 40 0 ACABHN C[C@H]1CC[C@@H]1C(=O)N1CCCNCC1 252492048 344899924 /nfs/dbraw/zinc/89/99/24/344899924.db2.gz MBKPKFZFDDEVHC-UWVGGRQHSA-N 0 3 196.294 0.854 40 0 ACABHN NCc1c2c(c[nH]c1=O)COCC2 253536018 344934740 /nfs/dbraw/zinc/93/47/40/344934740.db2.gz CORSDWDVOCTEMI-UHFFFAOYSA-N 0 3 180.207 0.319 40 0 ACABHN CCn1ncc(C)c1CNCCOC 256050367 344937659 /nfs/dbraw/zinc/93/76/59/344937659.db2.gz DTYCKIPRXMQQIL-UHFFFAOYSA-N 0 3 197.282 0.947 40 0 ACABHN CCn1ncc(C)c1CNCCO 256050305 344937678 /nfs/dbraw/zinc/93/76/78/344937678.db2.gz DOGSFGSGPQGQEK-UHFFFAOYSA-N 0 3 183.255 0.293 40 0 ACABHN CC(C)Oc1cc(CN)nn1C 256050647 344937717 /nfs/dbraw/zinc/93/77/17/344937717.db2.gz FZBYZPNORNOZIC-UHFFFAOYSA-N 0 3 169.228 0.666 40 0 ACABHN Cc1nc2[nH]cc(CN)c2c(=O)[nH]1 256051452 344938047 /nfs/dbraw/zinc/93/80/47/344938047.db2.gz JFUNEABJMYTDJC-UHFFFAOYSA-N 0 3 178.195 0.431 40 0 ACABHN c1cnc([C@H]2CNCCCO2)nc1 256051068 344938072 /nfs/dbraw/zinc/93/80/72/344938072.db2.gz HOKFWIVWZGJADU-MRVPVSSYSA-N 0 3 179.223 0.528 40 0 ACABHN c1cnc([C@@H]2CNCCCO2)nc1 256051069 344938106 /nfs/dbraw/zinc/93/81/06/344938106.db2.gz HOKFWIVWZGJADU-QMMMGPOBSA-N 0 3 179.223 0.528 40 0 ACABHN Cc1c(CNCCO)cnn1C(C)C 256051077 344938205 /nfs/dbraw/zinc/93/82/05/344938205.db2.gz HPUOBVWDCADYFY-UHFFFAOYSA-N 0 3 197.282 0.854 40 0 ACABHN CC(C)Cn1nccc1CNCCO 256051299 344938280 /nfs/dbraw/zinc/93/82/80/344938280.db2.gz IOZWRNVQRGDAJI-UHFFFAOYSA-N 0 3 197.282 0.621 40 0 ACABHN CC(C)Oc1nn(C)cc1CN 256052142 344938701 /nfs/dbraw/zinc/93/87/01/344938701.db2.gz MBDBSDUJWJLCCS-UHFFFAOYSA-N 0 3 169.228 0.666 40 0 ACABHN Cc1cnn(C)c1CNCCCCO 256052602 344939057 /nfs/dbraw/zinc/93/90/57/344939057.db2.gz NYRQVPZLBCNBRL-UHFFFAOYSA-N 0 3 197.282 0.591 40 0 ACABHN Cc1cnn(C)c1CNCCN(C)C 256053132 344939202 /nfs/dbraw/zinc/93/92/02/344939202.db2.gz QDSMOZWUVZXWQD-UHFFFAOYSA-N 0 3 196.298 0.380 40 0 ACABHN CC[C@H](C)n1nccc1CNCCO 256054142 344939517 /nfs/dbraw/zinc/93/95/17/344939517.db2.gz VBUAXBYDHBHIRN-VIFPVBQESA-N 0 3 197.282 0.936 40 0 ACABHN CCCOc1cc(CN)nn1C 256053470 344939750 /nfs/dbraw/zinc/93/97/50/344939750.db2.gz RONHWOVUUPUQEO-UHFFFAOYSA-N 0 3 169.228 0.668 40 0 ACABHN CCn1ccc(CNCCN(C)C)n1 256054094 344939757 /nfs/dbraw/zinc/93/97/57/344939757.db2.gz UXFSQLXETSNVLV-UHFFFAOYSA-N 0 3 196.298 0.554 40 0 ACABHN CCOc1nn(C)cc1CN 256054540 344939905 /nfs/dbraw/zinc/93/99/05/344939905.db2.gz WSUXJAZJVTTXKU-UHFFFAOYSA-N 0 3 155.201 0.278 40 0 ACABHN CC1(C)C[C@]12COCCN2 256054884 344939907 /nfs/dbraw/zinc/93/99/07/344939907.db2.gz YDZIZSRXHVJUGY-QMMMGPOBSA-N 0 3 141.214 0.775 40 0 ACABHN CCOC(=O)C(F)C(=O)C1CC1 256054950 344939921 /nfs/dbraw/zinc/93/99/21/344939921.db2.gz YLYBYOKIGZFTRQ-LURJTMIESA-N 0 3 174.171 0.867 40 0 ACABHN CCCOc1nn(C)cc1CN 256054530 344939950 /nfs/dbraw/zinc/93/99/50/344939950.db2.gz WSCODLLYWHTGAM-UHFFFAOYSA-N 0 3 169.228 0.668 40 0 ACABHN CC1(C)C[C@@]12COCCN2 256054883 344940144 /nfs/dbraw/zinc/94/01/44/344940144.db2.gz YDZIZSRXHVJUGY-MRVPVSSYSA-N 0 3 141.214 0.775 40 0 ACABHN CCOC(=O)C(F)C(=O)C1CC1 256054951 344940261 /nfs/dbraw/zinc/94/02/61/344940261.db2.gz YLYBYOKIGZFTRQ-ZCFIWIBFSA-N 0 3 174.171 0.867 40 0 ACABHN Cc1cc(N)cc([C@H]2CNCCO2)n1 257203764 344941508 /nfs/dbraw/zinc/94/15/08/344941508.db2.gz AROAWZSCYLNBLQ-SNVBAGLBSA-N 0 3 193.250 0.633 40 0 ACABHN Cc1cc(N)cc([C@@H]2CNCCO2)n1 257203763 344941598 /nfs/dbraw/zinc/94/15/98/344941598.db2.gz AROAWZSCYLNBLQ-JTQLQIEISA-N 0 3 193.250 0.633 40 0 ACABHN CNC(=O)c1c[nH]nc1[C@@H]1CCCN1 257267904 344941614 /nfs/dbraw/zinc/94/16/14/344941614.db2.gz MJJMHLSKGSOMDJ-ZETCQYMHSA-N 0 3 194.238 0.194 40 0 ACABHN C[C@H](CO)NC1CSC1 306294458 345176037 /nfs/dbraw/zinc/17/60/37/345176037.db2.gz VZQZVMNANWXKAG-RXMQYKEDSA-N 0 3 147.243 0.072 40 0 ACABHN C[C@@H](CO)NC1CSC1 306486016 345355531 /nfs/dbraw/zinc/35/55/31/345355531.db2.gz VZQZVMNANWXKAG-YFKPBYRVSA-N 0 3 147.243 0.072 40 0 ACABHN CCc1cc(=O)c2nncn2[n-]1 306549587 345424661 /nfs/dbraw/zinc/42/46/61/345424661.db2.gz RLLIGKJVXBHEKO-UHFFFAOYSA-N 0 3 164.168 0.392 40 0 ACABHN CCc1cc(O)c2nncn2n1 306549587 345424663 /nfs/dbraw/zinc/42/46/63/345424663.db2.gz RLLIGKJVXBHEKO-UHFFFAOYSA-N 0 3 164.168 0.392 40 0 ACABHN CCOCCNC1CSC1 306563651 345439665 /nfs/dbraw/zinc/43/96/65/345439665.db2.gz VVJTYCGTNLTEBY-UHFFFAOYSA-N 0 3 161.270 0.728 40 0 ACABHN Cc1cnc(CO)cc1N 306608114 345482163 /nfs/dbraw/zinc/48/21/63/345482163.db2.gz VNEYUWQILBWTDK-UHFFFAOYSA-N 0 3 138.170 0.465 40 0 ACABHN C[S@@](=O)CCNC1CSC1 306821629 345636314 /nfs/dbraw/zinc/63/63/14/345636314.db2.gz KYYVNDCHZHOGRF-SNVBAGLBSA-N 0 3 179.310 0.070 40 0 ACABHN C[S@](=O)CCNC1CSC1 306821628 345636481 /nfs/dbraw/zinc/63/64/81/345636481.db2.gz KYYVNDCHZHOGRF-JTQLQIEISA-N 0 3 179.310 0.070 40 0 ACABHN CN1CCN(C[C@@H]2CCCCO2)CC1 306824884 345639497 /nfs/dbraw/zinc/63/94/97/345639497.db2.gz VIZBTUCZSONBFW-NSHDSACASA-N 0 3 198.310 0.803 40 0 ACABHN CN1CCN(C[C@H]2CCCCO2)CC1 306824883 345639567 /nfs/dbraw/zinc/63/95/67/345639567.db2.gz VIZBTUCZSONBFW-LLVKDONJSA-N 0 3 198.310 0.803 40 0 ACABHN C[C@H](O)CNC1CSC1 306887993 345684825 /nfs/dbraw/zinc/68/48/25/345684825.db2.gz VITMYXWOTRRJMR-YFKPBYRVSA-N 0 3 147.243 0.072 40 0 ACABHN C[C@@H](O)CNC1CSC1 306887992 345684830 /nfs/dbraw/zinc/68/48/30/345684830.db2.gz VITMYXWOTRRJMR-RXMQYKEDSA-N 0 3 147.243 0.072 40 0 ACABHN CC1(C)CC(NC(=O)C2(N)CC2)C1 307305660 345959315 /nfs/dbraw/zinc/95/93/15/345959315.db2.gz COTVHBWIQHXDKN-UHFFFAOYSA-N 0 3 182.267 0.783 40 0 ACABHN C[C@@H]1CC[C@@]12CNCCO2 307552812 346108228 /nfs/dbraw/zinc/10/82/28/346108228.db2.gz DGAVQGREXXTVNM-HTQZYQBOSA-N 0 3 141.214 0.775 40 0 ACABHN C[C@H]1CC[C@]12CNCCO2 307552817 346108248 /nfs/dbraw/zinc/10/82/48/346108248.db2.gz DGAVQGREXXTVNM-YUMQZZPRSA-N 0 3 141.214 0.775 40 0 ACABHN C[C@H]1CC[C@@]12CNCCO2 307552814 346108352 /nfs/dbraw/zinc/10/83/52/346108352.db2.gz DGAVQGREXXTVNM-JGVFFNPUSA-N 0 3 141.214 0.775 40 0 ACABHN C[C@@H]1CC[C@]12CNCCO2 307552816 346108594 /nfs/dbraw/zinc/10/85/94/346108594.db2.gz DGAVQGREXXTVNM-SFYZADRCSA-N 0 3 141.214 0.775 40 0 ACABHN C[C@H]1CCCN([C@H]2CCCNC2=O)C1 334473882 346348549 /nfs/dbraw/zinc/34/85/49/346348549.db2.gz LTLMJQSAFAFDAE-UWVGGRQHSA-N 0 3 196.294 0.997 40 0 ACABHN C[C@H]1CCCN([C@@H]2CCCNC2=O)C1 334473886 346349926 /nfs/dbraw/zinc/34/99/26/346349926.db2.gz LTLMJQSAFAFDAE-VHSXEESVSA-N 0 3 196.294 0.997 40 0 ACABHN CC1CCN([C@@H]2CCCNC2=O)CC1 336554238 346473232 /nfs/dbraw/zinc/47/32/32/346473232.db2.gz JQPLFOUYNGAGAB-SNVBAGLBSA-N 0 3 196.294 0.997 40 0 ACABHN CC1CCN([C@H]2CCCNC2=O)CC1 336554237 346473402 /nfs/dbraw/zinc/47/34/02/346473402.db2.gz JQPLFOUYNGAGAB-JTQLQIEISA-N 0 3 196.294 0.997 40 0 ACABHN CCOC(=O)Cc1cc(N)c(C)cn1 396143985 346588384 /nfs/dbraw/zinc/58/83/84/346588384.db2.gz XYTOUMHBRAPAAQ-UHFFFAOYSA-N 0 3 194.234 0.908 40 0 ACABHN NCc1cncc(N2CCCC2=O)c1 409421773 346678282 /nfs/dbraw/zinc/67/82/82/346678282.db2.gz HTOMBEJNNXEDDO-UHFFFAOYSA-N 0 3 191.234 0.667 40 0 ACABHN NCc1cn(C2CCSCC2)nn1 409425774 346683383 /nfs/dbraw/zinc/68/33/83/346683383.db2.gz MVXWIXXBLVVDAC-UHFFFAOYSA-N 0 3 198.295 0.805 40 0 ACABHN N[C@H]1CC[C@@H](N)c2nccnc21 575624248 346718870 /nfs/dbraw/zinc/71/88/70/346718870.db2.gz RZYAFBKGDGTHSJ-OLQVQODUSA-N 0 3 164.212 0.270 40 0 ACABHN OC[C@@]12CCCN1C[C@H](F)C2 584620176 346730677 /nfs/dbraw/zinc/73/06/77/346730677.db2.gz QAJRFPVPHUYVFE-SFYZADRCSA-N 0 3 159.204 0.555 40 0 ACABHN CCOC(=O)/C=C1\CCNC[C@H]1F 584905897 346752823 /nfs/dbraw/zinc/75/28/23/346752823.db2.gz WXHCYTYDTLSRIT-WVXIBAHESA-N 0 3 187.214 0.807 40 0 ACABHN Cc1nn2cnnc2c(O)c1C 616567819 347095120 /nfs/dbraw/zinc/09/51/20/347095120.db2.gz BIMSQVHQDVTZHT-UHFFFAOYSA-N 0 3 164.168 0.447 40 0 ACABHN CCc1nn2cnnc2c(O)c1CC 616567895 347095151 /nfs/dbraw/zinc/09/51/51/347095151.db2.gz UBNVNXXFVHUDCJ-UHFFFAOYSA-N 0 3 192.222 0.955 40 0 ACABHN CC1(C)CO[C@H](CN2CC[C@H](O)C2)C1 639476682 347519735 /nfs/dbraw/zinc/51/97/35/347519735.db2.gz QPYOQEHVJMRXCP-UWVGGRQHSA-N 0 3 199.294 0.868 40 0 ACABHN CC1(C)CO[C@@H](CN2CC[C@H](O)C2)C1 639476683 347519876 /nfs/dbraw/zinc/51/98/76/347519876.db2.gz QPYOQEHVJMRXCP-VHSXEESVSA-N 0 3 199.294 0.868 40 0 ACABHN CCOc1cc(NN)ncn1 331899 351275294 /nfs/dbraw/zinc/27/52/94/351275294.db2.gz AXZCMINVOQSZJW-UHFFFAOYSA-N 0 3 154.173 0.161 40 0 ACABHN CC1(C)[C@H]2CCN[C@]1(C)NC(=O)C2 1585881 351289352 /nfs/dbraw/zinc/28/93/52/351289352.db2.gz VMOHGWBIUZXTJB-OIBJUYFYSA-N 0 3 182.267 0.858 40 0 ACABHN c1ccc(N=NC2NCCN2)cc1 1609212 351289944 /nfs/dbraw/zinc/28/99/44/351289944.db2.gz RKZMOVVIEZJGAD-UHFFFAOYSA-N 0 3 176.223 0.562 40 0 ACABHN c1ccc(NC2=NCCN2)nc1 1719683 351297708 /nfs/dbraw/zinc/29/77/08/351297708.db2.gz KQVZRQLMSQZRDL-UHFFFAOYSA-N 0 3 162.196 0.453 40 0 ACABHN OC1CN(C2CCCCC2)C1 1754581 351298835 /nfs/dbraw/zinc/29/88/35/351298835.db2.gz GPNSPIGRLLHVCN-UHFFFAOYSA-N 0 3 155.241 0.996 40 0 ACABHN OCN1CCCCC1 2047806 351303385 /nfs/dbraw/zinc/30/33/85/351303385.db2.gz RJUAEBLXGFKZMS-UHFFFAOYSA-N 0 3 115.176 0.422 40 0 ACABHN Oc1csc(N2CCOCC2)n1 3177048 351316649 /nfs/dbraw/zinc/31/66/49/351316649.db2.gz PDPNDTMAECQGCA-UHFFFAOYSA-N 0 3 186.236 0.685 40 0 ACABHN C[C@@H]1[C@@H](O)CN1C(C)(C)C 5105207 351337317 /nfs/dbraw/zinc/33/73/17/351337317.db2.gz XIKNVZCYMOPOSS-RQJHMYQMSA-N 0 3 143.230 0.850 40 0 ACABHN C[C@@H]1[C@H](O)CN1C(C)(C)C 5105206 351337842 /nfs/dbraw/zinc/33/78/42/351337842.db2.gz XIKNVZCYMOPOSS-RNFRBKRXSA-N 0 3 143.230 0.850 40 0 ACABHN CC(C)COC[C@@H](O)CN(C)C 5380636 351342404 /nfs/dbraw/zinc/34/24/04/351342404.db2.gz YSYSEMRPFYQZRG-VIFPVBQESA-N 0 3 175.272 0.582 40 0 ACABHN CN(C)CCNC(=O)c1ccncc1 9970122 351359480 /nfs/dbraw/zinc/35/94/80/351359480.db2.gz GHHACGKWTAXWMI-UHFFFAOYSA-N 0 3 193.250 0.373 40 0 ACABHN OCCN1C[C@H]2C=C[C@@H]1C2 12343424 351363078 /nfs/dbraw/zinc/36/30/78/351363078.db2.gz DDVSPRKOBLRZAK-JGVFFNPUSA-N 0 3 139.198 0.239 40 0 ACABHN CC[C@@H](C)[C@H](N)C(=O)NCCOC 11959265 351363589 /nfs/dbraw/zinc/36/35/89/351363589.db2.gz SGHHEAADMPCZKO-SFYZADRCSA-N 0 3 188.271 0.122 40 0 ACABHN CC[C@@H](C)[C@H](N)C(=O)N1CCCC1 11959217 351363605 /nfs/dbraw/zinc/36/36/05/351363605.db2.gz IMCMJLZQYAUSFW-BDAKNGLRSA-N 0 3 184.283 0.982 40 0 ACABHN CC[C@@H](C)n1cc(CNCCO)cn1 12398061 351365751 /nfs/dbraw/zinc/36/57/51/351365751.db2.gz IYUZMSKURKXQBA-SECBINFHSA-N 0 3 197.282 0.936 40 0 ACABHN OCc1ccc2c(c1)NCCNC2 12650806 351366698 /nfs/dbraw/zinc/36/66/98/351366698.db2.gz YSXYEWMLRICGIF-UHFFFAOYSA-N 0 3 178.235 0.694 40 0 ACABHN OCc1ccc2c(c1)CNCC2 13518425 351370094 /nfs/dbraw/zinc/37/00/94/351370094.db2.gz RAUHFTOXJZRVIJ-UHFFFAOYSA-N 0 3 163.220 0.825 40 0 ACABHN CC(C)CC[C@@](C)(N)C(N)=O 17549324 351384257 /nfs/dbraw/zinc/38/42/57/351384257.db2.gz HBVIFVJTDHMDOA-MRVPVSSYSA-N 0 3 158.245 0.625 40 0 ACABHN CC(C)CC[C@](C)(N)C(N)=O 17549326 351383509 /nfs/dbraw/zinc/38/35/09/351383509.db2.gz HBVIFVJTDHMDOA-QMMMGPOBSA-N 0 3 158.245 0.625 40 0 ACABHN C[C@@H]1CN[C@@H]2CCC[C@@H]2O1 18504273 351384902 /nfs/dbraw/zinc/38/49/02/351384902.db2.gz XPEYZSODBOTKKV-PRJMDXOYSA-N 0 3 141.214 0.916 40 0 ACABHN CC(C)CNC(=O)CNC1CC1 19269929 351388693 /nfs/dbraw/zinc/38/86/93/351388693.db2.gz LOZHUIPUTFNMRS-UHFFFAOYSA-N 0 3 170.256 0.511 40 0 ACABHN c1cc2c(o1)CNCC2 19408262 351389579 /nfs/dbraw/zinc/38/95/79/351389579.db2.gz ZKAYEFAKZWTAGS-UHFFFAOYSA-N 0 3 123.155 0.925 40 0 ACABHN C[C@@H]1CCC[C@@H](C(N)=O)N1 19483542 351391558 /nfs/dbraw/zinc/39/15/58/351391558.db2.gz HFYKELFWTYUAGF-RITPCOANSA-N 0 3 142.202 0.002 40 0 ACABHN CC[C@@H](C)[C@@H](N)C(=O)NCCOC 19504352 351391634 /nfs/dbraw/zinc/39/16/34/351391634.db2.gz SGHHEAADMPCZKO-HTQZYQBOSA-N 0 3 188.271 0.122 40 0 ACABHN C[C@@H]1CCC[C@H](C(N)=O)N1 19483546 351391742 /nfs/dbraw/zinc/39/17/42/351391742.db2.gz HFYKELFWTYUAGF-PHDIDXHHSA-N 0 3 142.202 0.002 40 0 ACABHN O=C1CCN2CCC1CC2 33943700 351433419 /nfs/dbraw/zinc/43/34/19/351433419.db2.gz QLOVQJFVRRNQPK-UHFFFAOYSA-N 0 3 139.198 0.671 40 0 ACABHN CCN1CCC(C(=O)OC)CC1 21303034 351407365 /nfs/dbraw/zinc/40/73/65/351407365.db2.gz AYLUKTKPNDSZBS-UHFFFAOYSA-N 0 3 171.240 0.891 40 0 ACABHN C[C@@H]1NCCc2ccnnc21 20973645 351407942 /nfs/dbraw/zinc/40/79/42/351407942.db2.gz WTVVFHQCZSJJQS-LURJTMIESA-N 0 3 149.197 0.683 40 0 ACABHN OC[C@H]1NCc2ccccc21 24317804 351416214 /nfs/dbraw/zinc/41/62/14/351416214.db2.gz WYIZHVASMVUIDK-SECBINFHSA-N 0 3 149.193 0.823 40 0 ACABHN OC[C@@H]1NCc2ccccc21 24317799 351416226 /nfs/dbraw/zinc/41/62/26/351416226.db2.gz WYIZHVASMVUIDK-VIFPVBQESA-N 0 3 149.193 0.823 40 0 ACABHN c1cc2n(n1)CCCNC2 24533039 351417282 /nfs/dbraw/zinc/41/72/82/351417282.db2.gz WBYKOBVKGFBQMM-UHFFFAOYSA-N 0 3 137.186 0.376 40 0 ACABHN O[C@@H]1CNCc2cc3c(cc21)OCO3 24717698 351417177 /nfs/dbraw/zinc/41/71/77/351417177.db2.gz GELIQHGXKLXDKQ-MRVPVSSYSA-N 0 3 193.202 0.552 40 0 ACABHN O[C@H]1CNCc2cc3c(cc21)OCO3 24717701 351417537 /nfs/dbraw/zinc/41/75/37/351417537.db2.gz GELIQHGXKLXDKQ-QMMMGPOBSA-N 0 3 193.202 0.552 40 0 ACABHN CC(C)(O)CNCc1cccnc1 32007495 351425292 /nfs/dbraw/zinc/42/52/92/351425292.db2.gz XNATUMLRHQEUDM-UHFFFAOYSA-N 0 3 180.251 0.942 40 0 ACABHN CC(C)(O)CNCc1ccccn1 32007493 351425393 /nfs/dbraw/zinc/42/53/93/351425393.db2.gz VTBBPYWHLQHYAX-UHFFFAOYSA-N 0 3 180.251 0.942 40 0 ACABHN CC(C)(O)CNCc1ccncc1 32007496 351425772 /nfs/dbraw/zinc/42/57/72/351425772.db2.gz SNDTXMIGCZATTR-UHFFFAOYSA-N 0 3 180.251 0.942 40 0 ACABHN Oc1ccc2c(c1)[C@@H](O)CNC2 33610685 351431461 /nfs/dbraw/zinc/43/14/61/351431461.db2.gz LJRLBPHJWAJIOD-VIFPVBQESA-N 0 3 165.192 0.529 40 0 in-vitro ACABHN Oc1ccc2c(c1)[C@H](O)CNC2 33610684 351431037 /nfs/dbraw/zinc/43/10/37/351431037.db2.gz LJRLBPHJWAJIOD-SECBINFHSA-N 0 3 165.192 0.529 40 0 in-vitro ACABHN OCCNCc1ccc(Cl)nc1 34549396 351442490 /nfs/dbraw/zinc/44/24/90/351442490.db2.gz OCYPTFVOJTXARY-UHFFFAOYSA-N 0 3 186.642 0.817 40 0 ACABHN C[C@@H]1CCCN(C(=O)CNC2CC2)C1 37395018 351467559 /nfs/dbraw/zinc/46/75/59/351467559.db2.gz JWAHFKFNUBZZFG-SECBINFHSA-N 0 3 196.294 0.997 40 0 ACABHN C[C@@H]1CCC[C@](N)(C(N)=O)C1 37460008 351467697 /nfs/dbraw/zinc/46/76/97/351467697.db2.gz SDIIMRDPIGEJIP-HTRCEHHLSA-N 0 3 156.229 0.379 40 0 ACABHN C[C@@H]1CCC[C@@](N)(C(N)=O)C1 37460010 351467882 /nfs/dbraw/zinc/46/78/82/351467882.db2.gz SDIIMRDPIGEJIP-SVRRBLITSA-N 0 3 156.229 0.379 40 0 ACABHN CC[C@@H](O)CNCc1ccncc1 37688657 351470903 /nfs/dbraw/zinc/47/09/03/351470903.db2.gz PFHOZIUPYGLIBS-SNVBAGLBSA-N 0 3 180.251 0.942 40 0 ACABHN CC[C@@H](O)CNCc1cccnc1 37688655 351471162 /nfs/dbraw/zinc/47/11/62/351471162.db2.gz OFRYSJQAJGTCDA-SNVBAGLBSA-N 0 3 180.251 0.942 40 0 ACABHN CC[C@H](O)CNCc1cccnc1 37688654 351471264 /nfs/dbraw/zinc/47/12/64/351471264.db2.gz OFRYSJQAJGTCDA-JTQLQIEISA-N 0 3 180.251 0.942 40 0 ACABHN CC(C)(NC1CC1)C(N)=O 37870315 351474864 /nfs/dbraw/zinc/47/48/64/351474864.db2.gz IOERIXCDZMPEAB-UHFFFAOYSA-N 0 3 142.202 0.002 40 0 ACABHN O=c1[n-]c(C2CC2)nc2c1C[NH2+]CC2 38579741 351482516 /nfs/dbraw/zinc/48/25/16/351482516.db2.gz LVVSOZODIUAJBK-UHFFFAOYSA-N 0 3 191.234 0.293 40 0 ACABHN C[C@@H]1CO[C@H](C)[C@@H](C)N1 39220050 351498102 /nfs/dbraw/zinc/49/81/02/351498102.db2.gz XDAMZGXFTHZDFD-FSDSQADBSA-N 0 3 129.203 0.772 40 0 ACABHN C[C@@H]1OC[C@@H](C)N[C@@H]1C 39220051 351498233 /nfs/dbraw/zinc/49/82/33/351498233.db2.gz XDAMZGXFTHZDFD-QYNIQEEDSA-N 0 3 129.203 0.772 40 0 ACABHN Cc1[nH]nc(CN2CCCC2)c1N 45921809 351544597 /nfs/dbraw/zinc/54/45/97/351544597.db2.gz UAWBJDXGHLIKCY-UHFFFAOYSA-N 0 3 180.255 0.896 40 0 ACABHN OCC1CCN(C[C@@H]2CCCO2)CC1 47958842 351545518 /nfs/dbraw/zinc/54/55/18/351545518.db2.gz RXSXHLCAGDJMPF-NSHDSACASA-N 0 3 199.294 0.870 40 0 ACABHN OCC1CCN(C[C@H]2CCCO2)CC1 47958841 351546413 /nfs/dbraw/zinc/54/64/13/351546413.db2.gz RXSXHLCAGDJMPF-LLVKDONJSA-N 0 3 199.294 0.870 40 0 ACABHN OC1CCN(CCn2cccn2)CC1 48568136 351547384 /nfs/dbraw/zinc/54/73/84/351547384.db2.gz AIQHSQKDRHEQOR-UHFFFAOYSA-N 0 3 195.266 0.340 40 0 ACABHN CN1CC[C@H](NCc2ncc[nH]2)C1 49715688 351549932 /nfs/dbraw/zinc/54/99/32/351549932.db2.gz WLHVDRFYRXYVIF-QMMMGPOBSA-N 0 3 180.255 0.203 40 0 ACABHN CN1CC[C@@H](NCc2ncc[nH]2)C1 49715689 351550641 /nfs/dbraw/zinc/55/06/41/351550641.db2.gz WLHVDRFYRXYVIF-MRVPVSSYSA-N 0 3 180.255 0.203 40 0 ACABHN C[C@@H]1CN(c2nccs2)CCN1 52783339 351567485 /nfs/dbraw/zinc/56/74/85/351567485.db2.gz SBBSBSJOPQYMFO-SSDOTTSWSA-N 0 3 183.280 0.941 40 0 ACABHN C[C@@H]1CNCCN1c1nccs1 54375240 351572428 /nfs/dbraw/zinc/57/24/28/351572428.db2.gz AZYDDZQCNPNEJB-SSDOTTSWSA-N 0 3 183.280 0.941 40 0 ACABHN c1ncc(CNC[C@H]2CCCO2)cn1 54766999 351574982 /nfs/dbraw/zinc/57/49/82/351574982.db2.gz MTYPVKMHLLQNMF-SNVBAGLBSA-N 0 3 193.250 0.745 40 0 ACABHN c1ncc(CNC[C@@H]2CCCO2)cn1 54766998 351575013 /nfs/dbraw/zinc/57/50/13/351575013.db2.gz MTYPVKMHLLQNMF-JTQLQIEISA-N 0 3 193.250 0.745 40 0 ACABHN c1nc(CNC2CC2)c[nH]1 54762800 351575066 /nfs/dbraw/zinc/57/50/66/351575066.db2.gz BDWDFTUTFZMBTO-UHFFFAOYSA-N 0 3 137.186 0.662 40 0 ACABHN c1ncc(CNC2CC2)[nH]1 54762800 351575070 /nfs/dbraw/zinc/57/50/70/351575070.db2.gz BDWDFTUTFZMBTO-UHFFFAOYSA-N 0 3 137.186 0.662 40 0 ACABHN OCCCNCc1cncs1 54770358 351575195 /nfs/dbraw/zinc/57/51/95/351575195.db2.gz VFQPFGUNLHCZJR-UHFFFAOYSA-N 0 3 172.253 0.615 40 0 ACABHN c1ncc(CNCC2CC2)cn1 54766845 351575533 /nfs/dbraw/zinc/57/55/33/351575533.db2.gz DRLAMXCFNSBLOH-UHFFFAOYSA-N 0 3 163.224 0.976 40 0 ACABHN OCCNCc1cncs1 54770450 351575680 /nfs/dbraw/zinc/57/56/80/351575680.db2.gz MURFLKLTLZMDGY-UHFFFAOYSA-N 0 3 158.226 0.225 40 0 ACABHN c1ncc(CNC2CC2)cn1 54766818 351575702 /nfs/dbraw/zinc/57/57/02/351575702.db2.gz YFJMXBWZQNKSON-UHFFFAOYSA-N 0 3 149.197 0.729 40 0 ACABHN CN1N=C(N)C[C@@H]1C(F)(F)F 57347303 351578270 /nfs/dbraw/zinc/57/82/70/351578270.db2.gz HYOAGGSNVZHJHQ-GSVOUGTGSA-N 0 3 167.134 0.525 40 0 ACABHN C[C@H]1CC([NH3+])(C(=O)[O-])C[C@H](C)N1C 57354465 351578442 /nfs/dbraw/zinc/57/84/42/351578442.db2.gz JCMXBRFASQJWQK-BQBZGAKWSA-N 0 3 186.255 0.271 40 0 ACABHN NCc1ccc(CO)nc1 57354537 351578479 /nfs/dbraw/zinc/57/84/79/351578479.db2.gz GUNNPKXFTYDNNN-UHFFFAOYSA-N 0 3 138.170 0.033 40 0 ACABHN CN1N=C(N)C[C@H]1C(F)(F)F 57347299 351578618 /nfs/dbraw/zinc/57/86/18/351578618.db2.gz HYOAGGSNVZHJHQ-VKHMYHEASA-N 0 3 167.134 0.525 40 0 ACABHN C[C@@H]1CC([NH3+])(C(=O)[O-])C[C@@H](C)N1C 57354466 351578648 /nfs/dbraw/zinc/57/86/48/351578648.db2.gz JCMXBRFASQJWQK-RNFRBKRXSA-N 0 3 186.255 0.271 40 0 ACABHN O[C@@H]1CCN(c2ccncc2)C1 61707443 351583839 /nfs/dbraw/zinc/58/38/39/351583839.db2.gz HHYWFIGUFNRYPN-SECBINFHSA-N 0 3 164.208 0.653 40 0 ACABHN O[C@H]1CCN(c2ccncc2)C1 61707442 351583846 /nfs/dbraw/zinc/58/38/46/351583846.db2.gz HHYWFIGUFNRYPN-VIFPVBQESA-N 0 3 164.208 0.653 40 0 ACABHN O[C@H]1CCN(Cc2ccncc2)C1 61709127 351584045 /nfs/dbraw/zinc/58/40/45/351584045.db2.gz WLCOHESZBBNHPN-JTQLQIEISA-N 0 3 178.235 0.648 40 0 ACABHN O[C@@H]1CCN(Cc2ccncc2)C1 61709128 351584098 /nfs/dbraw/zinc/58/40/98/351584098.db2.gz WLCOHESZBBNHPN-SNVBAGLBSA-N 0 3 178.235 0.648 40 0 ACABHN C[C@@H]1C[C@@H](O)Nc2nc(N)ccc21 62720645 351589679 /nfs/dbraw/zinc/58/96/79/351589679.db2.gz JJJNUADTWIIIAU-SVGQVSJJSA-N 0 3 179.223 0.901 40 0 ACABHN C[C@@H]1C[C@H](O)Nc2nc(N)ccc21 62720639 351589748 /nfs/dbraw/zinc/58/97/48/351589748.db2.gz JJJNUADTWIIIAU-XRGYYRRGSA-N 0 3 179.223 0.901 40 0 ACABHN NCc1cn(C2CCOCC2)nn1 68958203 351596135 /nfs/dbraw/zinc/59/61/35/351596135.db2.gz NPNNXLZXOYJJIV-UHFFFAOYSA-N 0 3 182.227 0.088 40 0 ACABHN C[C@@](N)(CN)c1cccs1 70453211 351603860 /nfs/dbraw/zinc/60/38/60/351603860.db2.gz UPCDKOIYTVQKMQ-SSDOTTSWSA-N 0 3 156.254 0.881 40 0 ACABHN CC(C)CN1CCC[C@@H](N)C1=O 70061701 351601558 /nfs/dbraw/zinc/60/15/58/351601558.db2.gz CCAJCZITWZQIEL-MRVPVSSYSA-N 0 3 170.256 0.592 40 0 ACABHN CC(C)CN1CCC[C@H](N)C1=O 70061700 351602086 /nfs/dbraw/zinc/60/20/86/351602086.db2.gz CCAJCZITWZQIEL-QMMMGPOBSA-N 0 3 170.256 0.592 40 0 ACABHN CC(C)C(=O)NC1CCN(C)CC1 70224657 351603179 /nfs/dbraw/zinc/60/31/79/351603179.db2.gz SVRLAYZGICCCEC-UHFFFAOYSA-N 0 3 184.283 0.853 40 0 ACABHN OCc1cc2c([nH]1)CCNC2 72206956 351615550 /nfs/dbraw/zinc/61/55/50/351615550.db2.gz ZMDVUITXIJKTIJ-UHFFFAOYSA-N 0 3 152.197 0.153 40 0 ACABHN OCCN1CCC[C@H](c2cc[nH]n2)C1 72381318 351620113 /nfs/dbraw/zinc/62/01/13/351620113.db2.gz FBYOLNMMGCRLEJ-VIFPVBQESA-N 0 3 195.266 0.581 40 0 ACABHN OCCN1CCC[C@@H](c2cc[nH]n2)C1 72381317 351620122 /nfs/dbraw/zinc/62/01/22/351620122.db2.gz FBYOLNMMGCRLEJ-SECBINFHSA-N 0 3 195.266 0.581 40 0 ACABHN C[C@@H](c1ccccn1)N(C)C(=O)CN 79421789 351629361 /nfs/dbraw/zinc/62/93/61/351629361.db2.gz YEPWPRRFGHWWQZ-QMMMGPOBSA-N 0 3 193.250 0.560 40 0 ACABHN C[C@@H](c1nccs1)N(C)C(=O)CN 79436234 351629732 /nfs/dbraw/zinc/62/97/32/351629732.db2.gz WWYOWGNATOFJHG-LURJTMIESA-N 0 3 199.279 0.621 40 0 ACABHN CC[C@H](CN)S(=O)(=O)CC 82790049 351641144 /nfs/dbraw/zinc/64/11/44/351641144.db2.gz KRYNYICGYDRBNW-ZCFIWIBFSA-N 0 3 165.258 0.158 40 0 ACABHN CC[C@@H](CN)S(=O)(=O)CC 82790048 351641701 /nfs/dbraw/zinc/64/17/01/351641701.db2.gz KRYNYICGYDRBNW-LURJTMIESA-N 0 3 165.258 0.158 40 0 ACABHN c1cnnc([C@@H]2CNCCCO2)c1 82871444 351642155 /nfs/dbraw/zinc/64/21/55/351642155.db2.gz UVAGDLAFTJDZNE-VIFPVBQESA-N 0 3 179.223 0.528 40 0 ACABHN c1cnnc([C@H]2CNCCCO2)c1 82871445 351642340 /nfs/dbraw/zinc/64/23/40/351642340.db2.gz UVAGDLAFTJDZNE-SECBINFHSA-N 0 3 179.223 0.528 40 0 ACABHN c1cc([C@@H]2CNCCCO2)ncn1 82871432 351642482 /nfs/dbraw/zinc/64/24/82/351642482.db2.gz BFRWSJPABZWOEN-VIFPVBQESA-N 0 3 179.223 0.528 40 0 ACABHN c1cc([C@H]2CNCCCO2)ncn1 82871433 351642576 /nfs/dbraw/zinc/64/25/76/351642576.db2.gz BFRWSJPABZWOEN-SECBINFHSA-N 0 3 179.223 0.528 40 0 ACABHN c1cc([C@@H]2CNCCCO2)n[nH]1 82852970 351642791 /nfs/dbraw/zinc/64/27/91/351642791.db2.gz FMCOQMIXLBUNSG-QMMMGPOBSA-N 0 3 167.212 0.461 40 0 ACABHN c1cc(C[C@@H]2CNCCO2)ccn1 83963958 351648202 /nfs/dbraw/zinc/64/82/02/351648202.db2.gz CHZMFVJBVUYAPZ-SNVBAGLBSA-N 0 3 178.235 0.613 40 0 ACABHN c1ccc(C[C@H]2CNCCO2)nc1 83963955 351648722 /nfs/dbraw/zinc/64/87/22/351648722.db2.gz RPNRCILVPZBXOS-JTQLQIEISA-N 0 3 178.235 0.613 40 0 ACABHN c1ccc(C[C@@H]2CNCCO2)nc1 83963954 351648924 /nfs/dbraw/zinc/64/89/24/351648924.db2.gz RPNRCILVPZBXOS-SNVBAGLBSA-N 0 3 178.235 0.613 40 0 ACABHN c1ncc2nc([C@@H]3CCC[NH2+]3)[n-]c2n1 84252529 351649358 /nfs/dbraw/zinc/64/93/58/351649358.db2.gz FAPKOHUHASUGMB-LURJTMIESA-N 0 3 189.222 0.777 40 0 ACABHN c1ncc2nc([C@H]3CCC[NH2+]3)[n-]c2n1 84252533 351649910 /nfs/dbraw/zinc/64/99/10/351649910.db2.gz FAPKOHUHASUGMB-ZCFIWIBFSA-N 0 3 189.222 0.777 40 0 ACABHN C[C@@H]1CCNC[C@@H]1F 95218374 351669777 /nfs/dbraw/zinc/66/97/77/351669777.db2.gz AJTJCPRPZUUJPS-RITPCOANSA-N 0 3 117.167 0.954 40 0 in-vitro ACABHN c1ccc([C@@H]2CNCCN2)nc1 95642268 351670869 /nfs/dbraw/zinc/67/08/69/351670869.db2.gz UGHMAQBZWONQLH-VIFPVBQESA-N 0 3 163.224 0.316 40 0 ACABHN c1ccc([C@H]2CNCCN2)nc1 95642269 351670920 /nfs/dbraw/zinc/67/09/20/351670920.db2.gz UGHMAQBZWONQLH-SECBINFHSA-N 0 3 163.224 0.316 40 0 ACABHN CCS(=O)(=O)C[C@H]1CCCCN1 95908560 351675375 /nfs/dbraw/zinc/67/53/75/351675375.db2.gz QVCCHPXJWSTUGF-MRVPVSSYSA-N 0 3 191.296 0.563 40 0 ACABHN CCS(=O)(=O)C[C@@H]1CCCCN1 95908559 351675383 /nfs/dbraw/zinc/67/53/83/351675383.db2.gz QVCCHPXJWSTUGF-QMMMGPOBSA-N 0 3 191.296 0.563 40 0 ACABHN CC[C@@H](C)N1CCOC2(CNC2)C1 96050994 351679269 /nfs/dbraw/zinc/67/92/69/351679269.db2.gz DLKCZGZIXJFTFR-SECBINFHSA-N 0 3 184.283 0.459 40 0 ACABHN CC(C)CN1C[C@@H]2CNC[C@H](C1)O2 96252592 351679802 /nfs/dbraw/zinc/67/98/02/351679802.db2.gz AJFZISMRTXXPRW-AOOOYVTPSA-N 0 3 184.283 0.315 40 0 ACABHN O[C@@H]1CCNC[C@@H]1C(F)(F)F 96509887 351681383 /nfs/dbraw/zinc/68/13/83/351681383.db2.gz CDIYUKFVPHWMAF-CRCLSJGQSA-N 0 3 169.146 0.519 40 0 ACABHN O[C@H]1CCNC[C@@H]1C(F)(F)F 96509889 351681422 /nfs/dbraw/zinc/68/14/22/351681422.db2.gz CDIYUKFVPHWMAF-WHFBIAKZSA-N 0 3 169.146 0.519 40 0 ACABHN O[C@@H]1CCNC[C@H]1C(F)(F)F 96509888 351681591 /nfs/dbraw/zinc/68/15/91/351681591.db2.gz CDIYUKFVPHWMAF-RFZPGFLSSA-N 0 3 169.146 0.519 40 0 ACABHN CCS(=O)(=O)C1(CN)CCC1 96510056 351681854 /nfs/dbraw/zinc/68/18/54/351681854.db2.gz MQFLULMEOHEBCG-UHFFFAOYSA-N 0 3 177.269 0.303 40 0 ACABHN O[C@H]1CCNC[C@H]1C(F)(F)F 96509890 351681857 /nfs/dbraw/zinc/68/18/57/351681857.db2.gz CDIYUKFVPHWMAF-UHNVWZDZSA-N 0 3 169.146 0.519 40 0 ACABHN C[C@@H]([C@H](N)C(C)(C)C)S(C)(=O)=O 96524803 351682439 /nfs/dbraw/zinc/68/24/39/351682439.db2.gz NGTWJDXWICVFSN-BQBZGAKWSA-N 0 3 193.312 0.793 40 0 ACABHN C[C@@H]([C@@H](N)C1CC1)S(C)(=O)=O 96524809 351682595 /nfs/dbraw/zinc/68/25/95/351682595.db2.gz GNTXEGLLXMSUOA-CAHLUQPWSA-N 0 3 177.269 0.157 40 0 ACABHN CCS(=O)(=O)[C@H](C)[C@H](N)C1CC1 96524856 351682610 /nfs/dbraw/zinc/68/26/10/351682610.db2.gz GSHQCQRMKTXRHS-SVRRBLITSA-N 0 3 191.296 0.547 40 0 ACABHN C[C@@H]([C@H](N)C1CC1)S(C)(=O)=O 96524807 351682622 /nfs/dbraw/zinc/68/26/22/351682622.db2.gz GNTXEGLLXMSUOA-FSPLSTOPSA-N 0 3 177.269 0.157 40 0 ACABHN CCS(=O)(=O)[C@@H](C)[C@@H](N)C1CC1 96524857 351682702 /nfs/dbraw/zinc/68/27/02/351682702.db2.gz GSHQCQRMKTXRHS-POYBYMJQSA-N 0 3 191.296 0.547 40 0 ACABHN C[C@@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O 96524805 351682714 /nfs/dbraw/zinc/68/27/14/351682714.db2.gz NGTWJDXWICVFSN-NKWVEPMBSA-N 0 3 193.312 0.793 40 0 ACABHN CCS(=O)(=O)[C@@H](C)[C@H](N)C1CC1 96524855 351682735 /nfs/dbraw/zinc/68/27/35/351682735.db2.gz GSHQCQRMKTXRHS-XPUUQOCRSA-N 0 3 191.296 0.547 40 0 ACABHN C[C@@H]1CNC=C(N)S1 100259073 351693523 /nfs/dbraw/zinc/69/35/23/351693523.db2.gz AVVCDPVFZLVVDU-SCSAIBSYSA-N 0 3 130.216 0.469 40 0 ACABHN CNC(=O)C1CCN(C)CC1 114532603 351724432 /nfs/dbraw/zinc/72/44/32/351724432.db2.gz OFFDUUOWWOMBOT-UHFFFAOYSA-N 0 3 156.229 0.074 40 0 ACABHN CCN1CC[C@H](N)[C@@H](F)C1 118529835 351726576 /nfs/dbraw/zinc/72/65/76/351726576.db2.gz LRIARRCQACXUJM-BQBZGAKWSA-N 0 3 146.209 0.377 40 0 ACABHN CN(C)CCNc1cncc(N)c1 122063788 351726949 /nfs/dbraw/zinc/72/69/49/351726949.db2.gz DXUPSXBGMGBMLE-UHFFFAOYSA-N 0 3 180.255 0.637 40 0 ACABHN CCOc1cnccc1CN 162460396 351760813 /nfs/dbraw/zinc/76/08/13/351760813.db2.gz WLHARAWFWKBVJM-UHFFFAOYSA-N 0 3 152.197 0.939 40 0 ACABHN CN1CC[C@@H](n2cc(N)cn2)C1 203678589 351783273 /nfs/dbraw/zinc/78/32/73/351783273.db2.gz QQDVZDGMTMHVPZ-MRVPVSSYSA-N 0 3 166.228 0.342 40 0 ACABHN CN1CC[C@H](n2cc(N)cn2)C1 203678582 351783285 /nfs/dbraw/zinc/78/32/85/351783285.db2.gz QQDVZDGMTMHVPZ-QMMMGPOBSA-N 0 3 166.228 0.342 40 0 ACABHN OCc1cc2c(o1)CCNC2 211895544 351785714 /nfs/dbraw/zinc/78/57/14/351785714.db2.gz TUJRUUBNCPDGNZ-UHFFFAOYSA-N 0 3 153.181 0.418 40 0 ACABHN C[C@@H]1C[C@H](O)CN1CCF 217872949 351789095 /nfs/dbraw/zinc/78/90/95/351789095.db2.gz GZQCHPVCZPYNCG-RQJHMYQMSA-N 0 3 147.193 0.411 40 0 ACABHN C[C@@H]1C[C@@H](O)CN1CCF 217872791 351789212 /nfs/dbraw/zinc/78/92/12/351789212.db2.gz GZQCHPVCZPYNCG-RNFRBKRXSA-N 0 3 147.193 0.411 40 0 ACABHN CCS(=O)(=O)C1(CN)CCCC1 217923537 351789774 /nfs/dbraw/zinc/78/97/74/351789774.db2.gz HNOZNUCOYCGHCI-UHFFFAOYSA-N 0 3 191.296 0.693 40 0 ACABHN CC(=O)N1[C@@H](C)[C@H](C)N[C@@H](C)[C@H]1C 225620087 351797974 /nfs/dbraw/zinc/79/79/74/351797974.db2.gz VSXCRGOTCLUJJF-XSPKLOCKSA-N 0 3 184.283 0.992 40 0 ACABHN COc1c(N)cc(C=O)cc1CN 225721353 351798903 /nfs/dbraw/zinc/79/89/03/351798903.db2.gz XVBOEPOHMJFIAE-UHFFFAOYSA-N 0 3 180.207 0.549 40 0 ACABHN COc1cc2ncc(CN)c(C)n2n1 225725613 351798993 /nfs/dbraw/zinc/79/89/93/351798993.db2.gz RLFKUPULWCNVJO-UHFFFAOYSA-N 0 3 192.222 0.505 40 0 ACABHN COc1cc(C=O)cc(CN)c1OC 225721196 351799004 /nfs/dbraw/zinc/79/90/04/351799004.db2.gz ZSFAUPXNZXWSQI-UHFFFAOYSA-N 0 3 195.218 0.975 40 0 ACABHN C[C@H](N)C(=O)N1C2CCC1CC2 225816151 351800911 /nfs/dbraw/zinc/80/09/11/351800911.db2.gz NOIQBBMSFGUHHH-KKMMWDRVSA-N 0 3 168.240 0.487 40 0 ACABHN C[C@@H]1CC(=O)NCC(C)(C)N1 242498627 351827834 /nfs/dbraw/zinc/82/78/34/351827834.db2.gz HKNBIPSIEYGAMV-ZCFIWIBFSA-N 0 3 156.229 0.263 40 0 ACABHN CCCN1CC[C@@H](N)[C@@H](F)C1 252478456 351839120 /nfs/dbraw/zinc/83/91/20/351839120.db2.gz AMSZEDVBSNCLHD-JGVFFNPUSA-N 0 3 160.236 0.768 40 0 ACABHN CCCN1CC[C@H](N)[C@@H](F)C1 252478458 351839173 /nfs/dbraw/zinc/83/91/73/351839173.db2.gz AMSZEDVBSNCLHD-YUMQZZPRSA-N 0 3 160.236 0.768 40 0 ACABHN CCCN1CC[C@H](N)[C@H](F)C1 252478457 351839266 /nfs/dbraw/zinc/83/92/66/351839266.db2.gz AMSZEDVBSNCLHD-SFYZADRCSA-N 0 3 160.236 0.768 40 0 ACABHN CCCN1CC[C@@H](N)[C@H](F)C1 252478455 351839298 /nfs/dbraw/zinc/83/92/98/351839298.db2.gz AMSZEDVBSNCLHD-HTQZYQBOSA-N 0 3 160.236 0.768 40 0 ACABHN CC(C)N1C[C@@H]2NCCO[C@H]2C1 252516178 351840120 /nfs/dbraw/zinc/84/01/20/351840120.db2.gz QLOLGDLXFSSXPP-IUCAKERBSA-N 0 3 170.256 0.067 40 0 ACABHN CC(C)N1C[C@@H]2OCCN[C@@H]2C1 252516177 351840158 /nfs/dbraw/zinc/84/01/58/351840158.db2.gz QLOLGDLXFSSXPP-BDAKNGLRSA-N 0 3 170.256 0.067 40 0 ACABHN C[C@@H]1NC[C@@H]1OC(=O)C(F)(F)F 253485391 351845994 /nfs/dbraw/zinc/84/59/94/351845994.db2.gz OGYHRLMYLZMLQF-IMJSIDKUSA-N 0 3 183.129 0.452 40 0 ACABHN C[C@H]1NC[C@H]1OC(=O)C(F)(F)F 253485393 351846013 /nfs/dbraw/zinc/84/60/13/351846013.db2.gz OGYHRLMYLZMLQF-QWWZWVQMSA-N 0 3 183.129 0.452 40 0 ACABHN C[C@H]1NC[C@@H]1OC(=O)C(F)(F)F 253485390 351846023 /nfs/dbraw/zinc/84/60/23/351846023.db2.gz OGYHRLMYLZMLQF-DMTCNVIQSA-N 0 3 183.129 0.452 40 0 ACABHN C[C@@H]1NC[C@H]1OC(=O)C(F)(F)F 253485392 351846026 /nfs/dbraw/zinc/84/60/26/351846026.db2.gz OGYHRLMYLZMLQF-IUYQGCFVSA-N 0 3 183.129 0.452 40 0 ACABHN OCCNCc1ccnn1C(F)F 256054622 351848303 /nfs/dbraw/zinc/84/83/03/351848303.db2.gz XBGSZARZKGWREK-UHFFFAOYSA-N 0 3 191.181 0.360 40 0 ACABHN CC[C@@H](C)n1nccc1CNCCO 256054141 351848319 /nfs/dbraw/zinc/84/83/19/351848319.db2.gz VBUAXBYDHBHIRN-SECBINFHSA-N 0 3 197.282 0.936 40 0 ACABHN CC(C)[C@@H](F)C(=N)N 257198191 351848891 /nfs/dbraw/zinc/84/88/91/351848891.db2.gz VPUPSEODGLWGIA-SCSAIBSYSA-N 0 3 118.155 0.916 40 0 ACABHN C[C@@H]1CCC[C@@H](N)C(=O)N1 257197896 351848900 /nfs/dbraw/zinc/84/89/00/351848900.db2.gz MRSIEAYNRACDJS-PHDIDXHHSA-N 0 3 142.202 0.002 40 0 ACABHN CC[C@H](F)C(=N)N 257197865 351848921 /nfs/dbraw/zinc/84/89/21/351848921.db2.gz LPVZZKFSGBFJFC-VKHMYHEASA-N 0 3 104.128 0.670 40 0 ACABHN CC[C@@H](F)C(=N)N 257197864 351849209 /nfs/dbraw/zinc/84/92/09/351849209.db2.gz LPVZZKFSGBFJFC-GSVOUGTGSA-N 0 3 104.128 0.670 40 0 ACABHN C[C@@H]1CCC[C@H](N)C(=O)N1 257197897 351849052 /nfs/dbraw/zinc/84/90/52/351849052.db2.gz MRSIEAYNRACDJS-RITPCOANSA-N 0 3 142.202 0.002 40 0 ACABHN C[C@H]1CCC[C@H](N)C(=O)N1 257197898 351849199 /nfs/dbraw/zinc/84/91/99/351849199.db2.gz MRSIEAYNRACDJS-WDSKDSINSA-N 0 3 142.202 0.002 40 0 ACABHN CC(C)[C@H](F)C(=N)N 257198190 351849348 /nfs/dbraw/zinc/84/93/48/351849348.db2.gz VPUPSEODGLWGIA-BYPYZUCNSA-N 0 3 118.155 0.916 40 0 ACABHN C[C@H](F)C(=N)N 257197743 351849374 /nfs/dbraw/zinc/84/93/74/351849374.db2.gz IEYONQPMIVOIIH-REOHCLBHSA-N 0 3 90.101 0.280 40 0 ACABHN C[C@H]1CCC[C@@H](N)C(=O)N1 257197895 351849390 /nfs/dbraw/zinc/84/93/90/351849390.db2.gz MRSIEAYNRACDJS-NTSWFWBYSA-N 0 3 142.202 0.002 40 0 ACABHN CN1CCC[C@@H](c2cc(N)n[nH]2)C1 259720733 351879023 /nfs/dbraw/zinc/87/90/23/351879023.db2.gz LUFPOLDXPCRTGW-SSDOTTSWSA-N 0 3 180.255 0.801 40 0 ACABHN CN1CCC[C@H](c2cc(N)n[nH]2)C1 259720739 351879102 /nfs/dbraw/zinc/87/91/02/351879102.db2.gz LUFPOLDXPCRTGW-ZETCQYMHSA-N 0 3 180.255 0.801 40 0 ACABHN C[C@@H]1CCCN([C@@H]2CCCNC2=O)C1 334473880 352071971 /nfs/dbraw/zinc/07/19/71/352071971.db2.gz LTLMJQSAFAFDAE-NXEZZACHSA-N 0 3 196.294 0.997 40 0 ACABHN C[C@@H]1CCCN([C@H]2CCCNC2=O)C1 334473888 352072191 /nfs/dbraw/zinc/07/21/91/352072191.db2.gz LTLMJQSAFAFDAE-ZJUUUORDSA-N 0 3 196.294 0.997 40 0 ACABHN CCCOCc1c(CN)cnn1C 408715276 352157633 /nfs/dbraw/zinc/15/76/33/352157633.db2.gz ALBRMAOASZTFLT-UHFFFAOYSA-N 0 3 183.255 0.805 40 0 ACABHN CC(C)OCc1c(CN)cnn1C 408715970 352158335 /nfs/dbraw/zinc/15/83/35/352158335.db2.gz HIKFLOMLBBDYFN-UHFFFAOYSA-N 0 3 183.255 0.804 40 0 ACABHN COCCOCc1c(CN)cnn1C 408716770 352158532 /nfs/dbraw/zinc/15/85/32/352158532.db2.gz QTEJBWGTGVUFGQ-UHFFFAOYSA-N 0 3 199.254 0.042 40 0 ACABHN COCc1c(CN)cnn1C 408717252 352159296 /nfs/dbraw/zinc/15/92/96/352159296.db2.gz XLQPABHYOMEDOH-UHFFFAOYSA-N 0 3 155.201 0.025 40 0 ACABHN CCN(CC)Cc1c(CN)cnn1C 408717155 352159527 /nfs/dbraw/zinc/15/95/27/352159527.db2.gz WJRLMKVAZPZISV-UHFFFAOYSA-N 0 3 196.298 0.721 40 0 ACABHN Cn1ncc2c1[C@H](N)CCS2 575410743 352198252 /nfs/dbraw/zinc/19/82/52/352198252.db2.gz DXQFQIVZLSEUGO-RXMQYKEDSA-N 0 3 169.253 0.916 40 0 ACABHN Cn1ncc2c1[C@@H](N)CCS2 575410744 352198275 /nfs/dbraw/zinc/19/82/75/352198275.db2.gz DXQFQIVZLSEUGO-YFKPBYRVSA-N 0 3 169.253 0.916 40 0 ACABHN F[C@@H]1CNCCC12COC2 575440792 352205194 /nfs/dbraw/zinc/20/51/94/352205194.db2.gz FSBNZGMVVBQASA-ZCFIWIBFSA-N 0 3 145.177 0.334 40 0 ACABHN F[C@H]1CNCCC12COC2 575440791 352205266 /nfs/dbraw/zinc/20/52/66/352205266.db2.gz FSBNZGMVVBQASA-LURJTMIESA-N 0 3 145.177 0.334 40 0 ACABHN NCc1cc(F)n[nH]1 575441097 352205533 /nfs/dbraw/zinc/20/55/33/352205533.db2.gz XEJJOYIBZZHRDU-UHFFFAOYSA-N 0 3 115.111 0.008 40 0 ACABHN CC[C@@H](C)[C@@H](N)C(=O)N1CCCC1 19434530 371626498 /nfs/dbraw/zinc/62/64/98/371626498.db2.gz IMCMJLZQYAUSFW-RKDXNWHRSA-N 0 3 184.283 0.982 40 0 ACABHN Cc1cnc(NC(=O)[C@H](C)N)s1 19429055 371626820 /nfs/dbraw/zinc/62/68/20/371626820.db2.gz HVWBNADEXBDLPH-YFKPBYRVSA-N 0 3 185.252 0.737 40 0 ACABHN Cc1cnc(NC(=O)[C@@H](C)N)s1 19429053 371626999 /nfs/dbraw/zinc/62/69/99/371626999.db2.gz HVWBNADEXBDLPH-RXMQYKEDSA-N 0 3 185.252 0.737 40 0 ACABHN CCCNOCCN(C)C 205046715 371705735 /nfs/dbraw/zinc/70/57/35/371705735.db2.gz YJACRQORVHIIAB-UHFFFAOYSA-N 0 3 146.234 0.479 40 0 ACABHN OCCc1cc2c(o1)CCNC2 217472420 371711317 /nfs/dbraw/zinc/71/13/17/371711317.db2.gz OBNDQMBOYWULDB-UHFFFAOYSA-N 0 3 167.208 0.460 40 0 ACABHN CCn1nc(C)c(CN)c1F 238856355 371731636 /nfs/dbraw/zinc/73/16/36/371731636.db2.gz VTGYZPQLULXBTP-UHFFFAOYSA-N 0 3 157.192 0.809 40 0 ACABHN CCn1ncc(CN)c1F 238856164 371731680 /nfs/dbraw/zinc/73/16/80/371731680.db2.gz VEMCPAZGYLFABU-UHFFFAOYSA-N 0 3 143.165 0.501 40 0 ACABHN Cc1nc(C)n2c1CNCC2 20444055 375291866 /nfs/dbraw/zinc/29/18/66/375291866.db2.gz PJGDNWHBPXCOKM-UHFFFAOYSA-N 0 3 151.213 0.603 40 0 in-vitro ACABHN O[C@H]1COC[C@@H]1NCc1ccccc1 37873810 375297096 /nfs/dbraw/zinc/29/70/96/375297096.db2.gz PPYCPKIAXTYTGE-QWRGUYRKSA-N 0 3 193.246 0.536 40 0 ACABHN O[C@@H]1CCCN(CCn2cccn2)C1 49572740 375300097 /nfs/dbraw/zinc/30/00/97/375300097.db2.gz RHRYLZARNVZMTK-SNVBAGLBSA-N 0 3 195.266 0.340 40 0 ACABHN CC(=O)NCCN1CCCCC1 70224997 375324821 /nfs/dbraw/zinc/32/48/21/375324821.db2.gz PIYLHTJFTFTQPU-UHFFFAOYSA-N 0 3 170.256 0.608 40 0 ACABHN Cc1ncc([C@@H](N)[C@H]2CCCO2)cn1 217684374 375418812 /nfs/dbraw/zinc/41/88/12/375418812.db2.gz JMKLXKBINPTZJT-NXEZZACHSA-N 0 3 193.250 0.964 40 0 ACABHN Cc1ncc([C@@H](N)[C@@H]2CCCO2)cn1 217684218 375418825 /nfs/dbraw/zinc/41/88/25/375418825.db2.gz JMKLXKBINPTZJT-VHSXEESVSA-N 0 3 193.250 0.964 40 0 ACABHN C[C@@H]1COc2c(CN)cnn2C1 217693459 375418909 /nfs/dbraw/zinc/41/89/09/375418909.db2.gz UIZRCIZBNCMEQO-LURJTMIESA-N 0 3 167.212 0.370 40 0 ACABHN Cc1ncc([C@H](N)[C@@H]2CCCO2)cn1 217684294 375418932 /nfs/dbraw/zinc/41/89/32/375418932.db2.gz JMKLXKBINPTZJT-UWVGGRQHSA-N 0 3 193.250 0.964 40 0 ACABHN CC(C)N1CC[C@@H](N)[C@@H](F)C1 238181020 375427081 /nfs/dbraw/zinc/42/70/81/375427081.db2.gz WHUGASPCEPXQQM-JGVFFNPUSA-N 0 3 160.236 0.766 40 0 ACABHN CC(C)N1CC[C@H](N)[C@@H](F)C1 238181766 375427154 /nfs/dbraw/zinc/42/71/54/375427154.db2.gz WHUGASPCEPXQQM-YUMQZZPRSA-N 0 3 160.236 0.766 40 0 ACABHN CCC1N(C)CCCN1C 19319381 409315069 /nfs/dbraw/zinc/31/50/69/409315069.db2.gz SFPKPXDJZVKVRD-UHFFFAOYSA-N 0 3 142.246 0.990 40 0 ACABHN C[C@@H](C(N)=O)N1CC2CC1(C)C2 662379784 409724203 /nfs/dbraw/zinc/72/42/03/409724203.db2.gz AFNWUZPOLLLLAO-PTNSZRNDSA-N 0 3 168.240 0.345 40 0 ACABHN C[C@H](C(N)=O)N1CC2CC1(C)C2 662379785 409724274 /nfs/dbraw/zinc/72/42/74/409724274.db2.gz AFNWUZPOLLLLAO-SXJRXYEXSA-N 0 3 168.240 0.345 40 0 ACABHN Cc1nc(-c2cc(N)[nH]n2)cn1C 575410730 410052434 /nfs/dbraw/zinc/05/24/34/410052434.db2.gz CVTUVTMURDHZEE-UHFFFAOYSA-N 0 3 177.211 0.701 40 0 ACABHN C=CC(=O)N1C[C@H](C)NC[C@H]1C 83124339 573416599 /nfs/dbraw/zinc/41/65/99/573416599.db2.gz GBQUXCUNKXKAOH-JGVFFNPUSA-N 0 3 168.240 0.381 40 0 ACABHN C[C@@H](O)CN1CCC1 108279881 573714198 /nfs/dbraw/zinc/71/41/98/573714198.db2.gz BSMKNOGJFGNFDB-ZCFIWIBFSA-N 0 3 115.176 0.073 40 0 ACABHN C[C@H](O)CN1CCC1 108279879 573714354 /nfs/dbraw/zinc/71/43/54/573714354.db2.gz BSMKNOGJFGNFDB-LURJTMIESA-N 0 3 115.176 0.073 40 0 ACABHN C[C@H](N)c1cnn2c1OCCC2 216587205 518182700 /nfs/dbraw/zinc/18/27/00/518182700.db2.gz MOERMDWFIGLRQU-LURJTMIESA-N 0 3 167.212 0.685 40 0 ACABHN CCOC[C@H]1CNCc2c1cnn2C 306141886 520183663 /nfs/dbraw/zinc/18/36/63/520183663.db2.gz WJBKXSMNPOQHKH-MRVPVSSYSA-N 0 3 195.266 0.643 40 0 ACABHN CCOCc1nnn2c1CNCCC2 306139861 520226978 /nfs/dbraw/zinc/22/69/78/520226978.db2.gz UCTLDXPWIVNEGO-UHFFFAOYSA-N 0 3 196.254 0.308 40 0 ACABHN CCOC(=O)C1=C(C)NC(N)S1 390825641 520505633 /nfs/dbraw/zinc/50/56/33/520505633.db2.gz JOYLDXFUTQLVNR-UHFFFAOYSA-N 0 3 187.244 0.523 40 0 ACABHN CCOC(=O)c1ccc(CN)cn1 83137606 521472237 /nfs/dbraw/zinc/47/22/37/521472237.db2.gz UUHPCEHBXXFHDY-UHFFFAOYSA-N 0 3 180.207 0.717 40 0 ACABHN CCn1ncc2c1[C@H](COC)CNC2 306135793 523697704 /nfs/dbraw/zinc/69/77/04/523697704.db2.gz PAZHICUJUXAYDN-VIFPVBQESA-N 0 3 195.266 0.736 40 0 ACABHN CCn1ncc2c1[C@@H](COC)CNC2 306135792 523697982 /nfs/dbraw/zinc/69/79/82/523697982.db2.gz PAZHICUJUXAYDN-SECBINFHSA-N 0 3 195.266 0.736 40 0 ACABHN CN1CC[C@@H](Oc2cnccn2)C1 26652420 630040040 /nfs/dbraw/zinc/04/00/40/630040040.db2.gz UNXIPJPPJVAHQX-MRVPVSSYSA-N 0 3 179.223 0.560 40 0 ACABHN CN1CCC[C@H]1COc1ncccn1 26665587 630040121 /nfs/dbraw/zinc/04/01/21/630040121.db2.gz SDJJZYWBIJGJHA-VIFPVBQESA-N 0 3 193.250 0.950 40 0 ACABHN COC(=O)[C@H]1CN2CC[C@H]1C2 100407579 523976925 /nfs/dbraw/zinc/97/69/25/523976925.db2.gz LVBCACDXSOCLCG-BQBZGAKWSA-N 0 3 155.197 0.111 40 0 ACABHN COC(=O)[C@@H]1C[Si](C)(C)CN1 196019191 630211214 /nfs/dbraw/zinc/21/12/14/630211214.db2.gz FAFJMQACUKUSRM-LURJTMIESA-N 0 3 173.288 0.379 40 0 ACABHN CN1C(=O)[C@H](CN)Cc2ccccc21 64874329 524035939 /nfs/dbraw/zinc/03/59/39/524035939.db2.gz HSXDHWILGNLRIZ-VIFPVBQESA-N 0 3 190.246 0.780 40 0 ACABHN CN1C(=O)[C@@H](CN)Cc2ccccc21 64874327 524035963 /nfs/dbraw/zinc/03/59/63/524035963.db2.gz HSXDHWILGNLRIZ-SECBINFHSA-N 0 3 190.246 0.780 40 0 ACABHN COc1ccc(N2CCNCC2)cn1 95775067 524440536 /nfs/dbraw/zinc/44/05/36/524440536.db2.gz LWSOFYASWRIOJM-UHFFFAOYSA-N 0 3 193.250 0.500 40 0 ACABHN C[C@H]1CN(c2ncccc2N)CCN1 71976815 524677336 /nfs/dbraw/zinc/67/73/36/524677336.db2.gz QDOPQEMRECGUHM-QMMMGPOBSA-N 0 3 192.266 0.462 40 0 ACABHN C[C@H]1CN(c2ncc(F)cn2)CCN1 72203159 524678268 /nfs/dbraw/zinc/67/82/68/524678268.db2.gz ANEIKEVMBKNNJN-ZETCQYMHSA-N 0 3 196.229 0.414 40 0 ACABHN C[C@H]1CNCCN1c1ncc(F)cn1 72203157 524693481 /nfs/dbraw/zinc/69/34/81/524693481.db2.gz VXMAZJDOGDWLDN-ZETCQYMHSA-N 0 3 196.229 0.414 40 0 ACABHN COc1ccnc(N)c1C 238385067 524837085 /nfs/dbraw/zinc/83/70/85/524837085.db2.gz QWIFMIHJFWVFHL-UHFFFAOYSA-N 0 3 138.170 0.981 40 0 ACABHN C[C@@H]1CN(c2ncc(F)cn2)CCN1 72203158 525073645 /nfs/dbraw/zinc/07/36/45/525073645.db2.gz ANEIKEVMBKNNJN-SSDOTTSWSA-N 0 3 196.229 0.414 40 0 ACABHN C[C@@H]1CN(c2ncccc2N)CCN1 71976811 525076454 /nfs/dbraw/zinc/07/64/54/525076454.db2.gz QDOPQEMRECGUHM-MRVPVSSYSA-N 0 3 192.266 0.462 40 0 ACABHN C[C@@H]1CNCCN1c1ncc(F)cn1 72203156 525094311 /nfs/dbraw/zinc/09/43/11/525094311.db2.gz VXMAZJDOGDWLDN-SSDOTTSWSA-N 0 3 196.229 0.414 40 0 ACABHN Cc1cccnc1N(C)N 150163750 525534103 /nfs/dbraw/zinc/53/41/03/525534103.db2.gz DLSSJBVOUGLFKC-UHFFFAOYSA-N 0 3 137.186 0.700 40 0 ACABHN CCOC(=O)C=C1CNC1 306194328 1224246981 /nfs/dbraw/zinc/24/69/81/1224246981.db2.gz FUWQDVDBFGIPMU-UHFFFAOYSA-N 0 3 141.170 0.079 40 0 ACABHN Cc1cnnc(N2CCNCC2)c1 217727968 526269495 /nfs/dbraw/zinc/26/94/95/526269495.db2.gz AQFISLTWTPFBRN-UHFFFAOYSA-N 0 3 178.239 0.195 40 0 ACABHN Oc1ccc(N2CCNCC2)c(F)c1 82908868 526351004 /nfs/dbraw/zinc/35/10/04/526351004.db2.gz MYDXXFVCWUKAIW-UHFFFAOYSA-N 0 3 196.225 0.941 40 0 ACABHN NCc1cn(-c2ccsc2)nn1 390825986 527262672 /nfs/dbraw/zinc/26/26/72/527262672.db2.gz WMZVJJHNKBVCOI-UHFFFAOYSA-N 0 3 180.236 0.788 40 0 ACABHN NCc1cnccc1N1CCOCC1 83141977 527263780 /nfs/dbraw/zinc/26/37/80/527263780.db2.gz MHYFUIBTOIKCKM-UHFFFAOYSA-N 0 3 193.250 0.377 40 0 ACABHN