smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C)n(C[C@@](C)(N)C(N)=O)n1 45459597 582485903 /nfs/dbraw/zinc/48/59/03/582485903.db2.gz MJRKTTHOSYCNAI-MRVPVSSYSA-N 0 3 197.242 -0.902 40 0 ABABHN Cc1nccn1C[C@](C)(N)C(N)=O 45432872 582486034 /nfs/dbraw/zinc/48/60/34/582486034.db2.gz DBKGBPCQEBUOMD-QMMMGPOBSA-N 0 3 182.227 -0.606 40 0 ABABHN Cc1nccn1C[C@@](C)(N)C(N)=O 45432875 582486057 /nfs/dbraw/zinc/48/60/57/582486057.db2.gz DBKGBPCQEBUOMD-MRVPVSSYSA-N 0 3 182.227 -0.606 40 0 ABABHN Cc1cc(C)n(C[C@@](C)(N)C(N)=O)n1 45433626 582486249 /nfs/dbraw/zinc/48/62/49/582486249.db2.gz GYXVLYOUPNQXCO-SECBINFHSA-N 0 3 196.254 -0.297 40 0 ABABHN Cc1nc(C)n(C[C@](C)(N)C(N)=O)n1 45459595 582486410 /nfs/dbraw/zinc/48/64/10/582486410.db2.gz MJRKTTHOSYCNAI-QMMMGPOBSA-N 0 3 197.242 -0.902 40 0 ABABHN C[C@H]1CNC(=O)[C@H](N)C1 213685427 582667402 /nfs/dbraw/zinc/66/74/02/582667402.db2.gz DHOZDZPVQUOTLE-RFZPGFLSSA-N 0 3 128.175 -0.530 40 0 ABABHN C[C@H](N)C(=O)N1C[C@H]2C[C@@H]1CO2 217682297 490068587 /nfs/dbraw/zinc/06/85/87/490068587.db2.gz XIEHEIXBYRUCSO-RRKCRQDMSA-N 0 3 170.212 -0.667 40 0 ABABHN O[C@@H]1COC[C@@H]1N1CCC1 23902702 697619007 /nfs/dbraw/zinc/61/90/07/697619007.db2.gz WOKVNJOKRJSBLJ-NKWVEPMBSA-N 0 3 143.186 -0.548 40 0 ABABHN Cn1nc(N2CCNCC2)ccc1=O 20417931 132185696 /nfs/dbraw/zinc/18/56/96/132185696.db2.gz YDFIMWVSHLAIQW-UHFFFAOYSA-N 0 3 194.238 -0.810 40 0 ABABHN Nc1nccc(N2CCNCC2)n1 26898809 132186573 /nfs/dbraw/zinc/18/65/73/132186573.db2.gz DWNUPEANFAMUBK-UHFFFAOYSA-N 0 3 179.227 -0.532 40 0 in-vitro ABABHN Nc1ccnc(N2CCNCC2)n1 26898817 132187156 /nfs/dbraw/zinc/18/71/56/132187156.db2.gz CMTVXHVOYPUGET-UHFFFAOYSA-N 0 3 179.227 -0.532 40 0 ABABHN OCc1ccc(N2CCNCC2)nc1 40538655 132190649 /nfs/dbraw/zinc/19/06/49/132190649.db2.gz QXLKRHOSSUFVLX-UHFFFAOYSA-N 0 3 193.250 -0.017 40 0 ABABHN O=c1cc(N2CC[NH2+]CC2)nc[n-]1 44122204 132191282 /nfs/dbraw/zinc/19/12/82/132191282.db2.gz QUGKXFORSQQHDI-UHFFFAOYSA-N 0 3 180.211 -0.821 40 0 ABABHN CN1[C@@H]2CC(=O)C[C@H]1[C@@H](O)C2 388127 342935655 /nfs/dbraw/zinc/93/56/55/342935655.db2.gz UOHSTKWPZWFYTF-DTLFHODZSA-N 0 3 155.197 -0.217 40 0 ABABHN CN(C)CCOC(=O)CCN1CC1 1667864 342956008 /nfs/dbraw/zinc/95/60/08/342956008.db2.gz WKNXZJRXLOXUOB-UHFFFAOYSA-N 0 3 186.255 -0.203 40 0 ABABHN CCCC[NH2+]Cc1c[nH]c(=O)[n-]c1=O 1722932 342962475 /nfs/dbraw/zinc/96/24/75/342962475.db2.gz VRLYXGFPELCQJI-UHFFFAOYSA-N 0 3 197.238 -0.047 40 0 ABABHN Cc1nc(N)[n-]c(=O)c1CCC[NH3+] 4878566 342996627 /nfs/dbraw/zinc/99/66/27/342996627.db2.gz SZHVDEUYDXDSCY-UHFFFAOYSA-N 0 3 182.227 -0.448 40 0 ABABHN CC1=NN(C(=N)N)[C@](C)(O)[C@@H]1C 5515716 343004322 /nfs/dbraw/zinc/00/43/22/343004322.db2.gz SBKBVWVCGFAWFB-CLZZGJSISA-N 0 3 170.216 -0.084 40 0 ABABHN CC(CO)(CO)NCc1cccnc1 5822616 343009165 /nfs/dbraw/zinc/00/91/65/343009165.db2.gz VKZBXDWLFWRMEJ-UHFFFAOYSA-N 0 3 196.250 -0.086 40 0 ABABHN CN(C)CCN(N)CCN(C)C 19167114 343051522 /nfs/dbraw/zinc/05/15/22/343051522.db2.gz XJLVPOIMFSWMRO-UHFFFAOYSA-N 0 3 174.292 -0.715 40 0 ABABHN CN1CCN(CCCNN)CC1 19167104 343051531 /nfs/dbraw/zinc/05/15/31/343051531.db2.gz WTQUACHDKSCPQN-UHFFFAOYSA-N 0 3 172.276 -0.913 40 0 in-vitro ABABHN CN(C)CCNNCCN(C)C 19167669 343051533 /nfs/dbraw/zinc/05/15/33/343051533.db2.gz VWYZZYBUTUPKJG-UHFFFAOYSA-N 0 3 174.292 -0.796 40 0 ABABHN CNC(=O)CNC1CC1 19398486 343053987 /nfs/dbraw/zinc/05/39/87/343053987.db2.gz OUOUAKNKPHQWGL-UHFFFAOYSA-N 0 3 128.175 -0.516 40 0 ABABHN C[C@H]1CN(C(=O)CN)C[C@H](C)O1 19485409 343056055 /nfs/dbraw/zinc/05/60/55/343056055.db2.gz GKGZSHOZNMDNHC-BQBZGAKWSA-N 0 3 172.228 -0.419 40 0 ABABHN C[C@H]1CN(C(=O)CN)C[C@@H](C)O1 19485407 343056066 /nfs/dbraw/zinc/05/60/66/343056066.db2.gz GKGZSHOZNMDNHC-KNVOCYPGSA-N 0 3 172.228 -0.419 40 0 ABABHN CN1CCCN(C(=O)CN)CC1 20217829 343069557 /nfs/dbraw/zinc/06/95/57/343069557.db2.gz FIWLXOVBBIJLJX-UHFFFAOYSA-N 0 3 171.244 -0.891 40 0 ABABHN CNC(=O)[C@H](N)CCSC 34115421 343110885 /nfs/dbraw/zinc/11/08/85/343110885.db2.gz IRZOJKYRJZTMOW-RXMQYKEDSA-N 0 3 162.258 -0.187 40 0 ABABHN C[C@H](N)C(=O)N[C@@H]1CCCN(C)C1 40673673 343220639 /nfs/dbraw/zinc/22/06/39/343220639.db2.gz VRXHEABADVDPMR-JGVFFNPUSA-N 0 3 185.271 -0.456 40 0 ABABHN CC(C)[C@H](N)C(=O)N[C@H]1CCN(C)C1 42548900 343247036 /nfs/dbraw/zinc/24/70/36/343247036.db2.gz QJXIBASHGKHCKI-IUCAKERBSA-N 0 3 199.298 -0.210 40 0 ABABHN CN1CCc2[nH]c(=NN)ncc2C1 49474157 343275773 /nfs/dbraw/zinc/27/57/73/343275773.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 0 3 179.227 -0.250 40 0 ABABHN Cc1ncn(C[C@](C)(N)C(N)=O)c1C 51928237 343296582 /nfs/dbraw/zinc/29/65/82/343296582.db2.gz ZSNPXQMZVCBCHG-VIFPVBQESA-N 0 3 196.254 -0.297 40 0 ABABHN CN1CCC[C@H](N(C)C(=O)CN)C1 53245655 343313499 /nfs/dbraw/zinc/31/34/99/343313499.db2.gz QCRANTOJYDJPSE-QMMMGPOBSA-N 0 3 185.271 -0.502 40 0 ABABHN C[C@H](N)C(=O)N(C)[C@@H]1CCCN(C)C1 53245641 343313556 /nfs/dbraw/zinc/31/35/56/343313556.db2.gz PVESULPZKUQRON-DTWKUNHWSA-N 0 3 199.298 -0.114 40 0 ABABHN CNC(=O)[C@H](C)N1CCC[C@@H](N)C1=O 70061885 343471828 /nfs/dbraw/zinc/47/18/28/343471828.db2.gz UARMYGXABVSBHO-NKWVEPMBSA-N 0 3 199.254 -0.929 40 0 ABABHN CNC(=O)[C@H](C)N1CCC[C@H](N)C1=O 70061883 343471859 /nfs/dbraw/zinc/47/18/59/343471859.db2.gz UARMYGXABVSBHO-BQBZGAKWSA-N 0 3 199.254 -0.929 40 0 ABABHN CN1CC[C@@H](NC[C@H]2CCCO2)C1=O 70582894 343496146 /nfs/dbraw/zinc/49/61/46/343496146.db2.gz RLHSGEFOPQKPAW-RKDXNWHRSA-N 0 3 198.266 -0.014 40 0 ABABHN C[C@H](N)C(=O)N1CCC(=O)CC1 79391888 343587514 /nfs/dbraw/zinc/58/75/14/343587514.db2.gz ADTZCCPDIHJFEK-LURJTMIESA-N 0 3 170.212 -0.475 40 0 ABABHN CC(C)[C@H](N)C(=O)N1CCC(=O)C1 79391907 343587525 /nfs/dbraw/zinc/58/75/25/343587525.db2.gz NAQKHYPVNMBEFK-QMMMGPOBSA-N 0 3 184.239 -0.229 40 0 ABABHN C[C@H](N)C(=O)NC1CCC(=O)CC1 79391889 343587535 /nfs/dbraw/zinc/58/75/35/343587535.db2.gz SIARWZBNIRFBSF-LURJTMIESA-N 0 3 184.239 -0.039 40 0 ABABHN CN(C[C@H]1CCCN1C)C(=O)CN 79406812 343587555 /nfs/dbraw/zinc/58/75/55/343587555.db2.gz WOXHOIQBFYCJNO-MRVPVSSYSA-N 0 3 185.271 -0.502 40 0 ABABHN CN1CCC[C@@H]1CNC(=O)CN 79406777 343587636 /nfs/dbraw/zinc/58/76/36/343587636.db2.gz BREXIQORZWCVOW-SSDOTTSWSA-N 0 3 171.244 -0.845 40 0 ABABHN C[C@H](N)C(=O)NCC(=O)c1ccc[nH]1 79436519 343589082 /nfs/dbraw/zinc/58/90/82/343589082.db2.gz GJMKIALNACRGGP-LURJTMIESA-N 0 3 195.222 -0.339 40 0 ABABHN CN1CCN(C[C@H]2C[C@@H]2CO)CC1 96509462 343697350 /nfs/dbraw/zinc/69/73/50/343697350.db2.gz OPKAVVBFIHDHSV-NXEZZACHSA-N 0 3 184.283 -0.138 40 0 ABABHN C1=CCO[C@@H]2COC[C@H]2NC1 68576392 166075882 /nfs/dbraw/zinc/07/58/82/166075882.db2.gz BWVUMZXOVZDWPP-HTQZYQBOSA-N 0 3 155.197 -0.070 40 0 ABABHN C1CCNCNC1 34085440 166092606 /nfs/dbraw/zinc/09/26/06/166092606.db2.gz ZBOWKDHBOFMERX-UHFFFAOYSA-N 0 3 100.165 -0.083 40 0 ABABHN C1CN(N2CCOCC2)CCN1 19169080 166096006 /nfs/dbraw/zinc/09/60/06/166096006.db2.gz NZUUXQSBKZPFKK-UHFFFAOYSA-N 0 3 171.244 -0.861 40 0 ABABHN C1COC[C@@H](CN2CCOCC2)N1 83119754 166099408 /nfs/dbraw/zinc/09/94/08/166099408.db2.gz IZGSGQHLPVMHMT-SECBINFHSA-N 0 3 186.255 -0.693 40 0 ABABHN C1COC[C@@H](C[C@@H]2COCCN2)N1 1675425 166100288 /nfs/dbraw/zinc/10/02/88/166100288.db2.gz FFAOISBQWFSNBA-RKDXNWHRSA-N 0 3 186.255 -0.647 40 0 ABABHN C1COC[C@H](C[C@H]2COCCN2)N1 1675424 166100418 /nfs/dbraw/zinc/10/04/18/166100418.db2.gz FFAOISBQWFSNBA-IUCAKERBSA-N 0 3 186.255 -0.647 40 0 ABABHN C1COC[C@H](CN2CCOCC2)N1 83119753 166101372 /nfs/dbraw/zinc/10/13/72/166101372.db2.gz IZGSGQHLPVMHMT-VIFPVBQESA-N 0 3 186.255 -0.693 40 0 ABABHN C1COC[C@H](C[C@@H]2COCCN2)N1 1675423 166101987 /nfs/dbraw/zinc/10/19/87/166101987.db2.gz FFAOISBQWFSNBA-DTORHVGOSA-N 0 3 186.255 -0.647 40 0 ABABHN C1C[C@@H]2NCC[C@H]3NCC[C@@H](N1)N32 19325794 166105371 /nfs/dbraw/zinc/10/53/71/166105371.db2.gz ZNJURNUHQCGRLX-XHNCKOQMSA-N 0 3 182.271 -0.753 40 0 ABABHN C1C[C@@H]2NCC[C@@H]3NCC[C@@H](N1)N23 19325788 166105559 /nfs/dbraw/zinc/10/55/59/166105559.db2.gz ZNJURNUHQCGRLX-HLTSFMKQSA-N 0 3 182.271 -0.753 40 0 ABABHN C1NC[C@H]2C[C@@H]1O2 57219029 166108315 /nfs/dbraw/zinc/10/83/15/166108315.db2.gz WDJAQSJMDRFZIX-SYDPRGILSA-N 0 3 99.133 -0.253 40 0 in-vitro ABABHN CC(=O)N(C)[C@@H]1CCN(CCO)C1 79416346 166251566 /nfs/dbraw/zinc/25/15/66/166251566.db2.gz VFNZOHATZVRZIK-SECBINFHSA-N 0 3 186.255 -0.469 40 0 ABABHN CC(=O)N(C)[C@H]1CCN(C(=O)CN)C1 79417219 166252654 /nfs/dbraw/zinc/25/26/54/166252654.db2.gz JMGNNBICSUQYKV-QMMMGPOBSA-N 0 3 199.254 -0.976 40 0 ABABHN CC(=O)N(C)[C@H]1CCN(CCO)C1 79416349 166253363 /nfs/dbraw/zinc/25/33/63/166253363.db2.gz VFNZOHATZVRZIK-VIFPVBQESA-N 0 3 186.255 -0.469 40 0 ABABHN CC(=O)N(C)[C@@H]1CCN(C(=O)CN)C1 79417215 166253438 /nfs/dbraw/zinc/25/34/38/166253438.db2.gz JMGNNBICSUQYKV-MRVPVSSYSA-N 0 3 199.254 -0.976 40 0 ABABHN CC(=O)N1CCC[C@]2(CNCCO2)C1 96226770 166259937 /nfs/dbraw/zinc/25/99/37/166259937.db2.gz GROOEMIZNUEUGI-JTQLQIEISA-N 0 3 198.266 -0.013 40 0 ABABHN CC(=O)N1CCN(C(=O)CN)C[C@H]1C 79418580 166260203 /nfs/dbraw/zinc/26/02/03/166260203.db2.gz JPOMDRDNCIFLQO-SSDOTTSWSA-N 0 3 199.254 -0.976 40 0 ABABHN CC(=O)N1CCN(C(=O)CN)[C@H](C)C1 79418588 166260399 /nfs/dbraw/zinc/26/03/99/166260399.db2.gz TVMONCUEYRNCRC-SSDOTTSWSA-N 0 3 199.254 -0.976 40 0 ABABHN CC(=O)N1CCNC[C@H](CO)C1 72343442 166260950 /nfs/dbraw/zinc/26/09/50/166260950.db2.gz YPYGBGUZRYKWOL-QMMMGPOBSA-N 0 3 172.228 -0.953 40 0 ABABHN CC(=O)N1CCCN(CCO)CC1 49934208 166260975 /nfs/dbraw/zinc/26/09/75/166260975.db2.gz UWBNINOKIATCAB-UHFFFAOYSA-N 0 3 186.255 -0.467 40 0 ABABHN CC(=O)N1CCN(C(=O)CN)[C@@H](C)C1 79418595 166261530 /nfs/dbraw/zinc/26/15/30/166261530.db2.gz TVMONCUEYRNCRC-ZETCQYMHSA-N 0 3 199.254 -0.976 40 0 ABABHN CC(=O)N1CCN(C(=O)CN)C[C@@H]1C 79418583 166261769 /nfs/dbraw/zinc/26/17/69/166261769.db2.gz JPOMDRDNCIFLQO-ZETCQYMHSA-N 0 3 199.254 -0.976 40 0 ABABHN CC(=O)N1CCCN(C(=O)CN)CC1 42681427 166262361 /nfs/dbraw/zinc/26/23/61/166262361.db2.gz JZGJLTINNXVRAD-UHFFFAOYSA-N 0 3 199.254 -0.974 40 0 ABABHN CC(=O)N1CCC[C@@]2(CNCCO2)C1 96226771 166262392 /nfs/dbraw/zinc/26/23/92/166262392.db2.gz GROOEMIZNUEUGI-SNVBAGLBSA-N 0 3 198.266 -0.013 40 0 ABABHN CC(=O)N1CCNC[C@@H](CO)C1 72343443 166262505 /nfs/dbraw/zinc/26/25/05/166262505.db2.gz YPYGBGUZRYKWOL-MRVPVSSYSA-N 0 3 172.228 -0.953 40 0 ABABHN CC(=O)N1CC[C@@H](N(C)CCO)C1 79405256 166264460 /nfs/dbraw/zinc/26/44/60/166264460.db2.gz HFACMCXOPRTYAZ-SECBINFHSA-N 0 3 186.255 -0.469 40 0 ABABHN CC(=O)N1CC[C@H](N(C)CCO)C1 79405251 166265017 /nfs/dbraw/zinc/26/50/17/166265017.db2.gz HFACMCXOPRTYAZ-VIFPVBQESA-N 0 3 186.255 -0.469 40 0 ABABHN CC(=O)NC1CCN(CCO)CC1 79416327 166269460 /nfs/dbraw/zinc/26/94/60/166269460.db2.gz AXZGAWGLHMGCLQ-UHFFFAOYSA-N 0 3 186.255 -0.421 40 0 ABABHN CC(=O)NC1CCN(C(=O)CN)CC1 79417199 166269929 /nfs/dbraw/zinc/26/99/29/166269929.db2.gz XRZQCKAYPJHFBG-UHFFFAOYSA-N 0 3 199.254 -0.928 40 0 ABABHN CC(=O)NCCN(C)C 1615447 166272633 /nfs/dbraw/zinc/27/26/33/166272633.db2.gz FLGCKPIDGVTCSU-UHFFFAOYSA-N 0 3 130.191 -0.316 40 0 ABABHN CC(=O)NCCCN1CCN(C)CC1 22934782 166273464 /nfs/dbraw/zinc/27/34/64/166273464.db2.gz JJPNKGXZCZYPIE-UHFFFAOYSA-N 0 3 199.298 -0.240 40 0 ABABHN CC(=O)NC[C@@H]1CCCN1C(=O)CN 79417189 166274021 /nfs/dbraw/zinc/27/40/21/166274021.db2.gz ZBTSAYHXEGGLPN-QMMMGPOBSA-N 0 3 199.254 -0.928 40 0 ABABHN CC(=O)NC[C@H]1CCCN1CCO 79416312 166274752 /nfs/dbraw/zinc/27/47/52/166274752.db2.gz VCDJGPOSQHXNLK-SECBINFHSA-N 0 3 186.255 -0.421 40 0 ABABHN CC(=O)NC[C@H]1CCCN1C(=O)CN 79417191 166274886 /nfs/dbraw/zinc/27/48/86/166274886.db2.gz ZBTSAYHXEGGLPN-MRVPVSSYSA-N 0 3 199.254 -0.928 40 0 ABABHN CC(=O)NC[C@@H]1CCN(CCO)C1 79416315 166275521 /nfs/dbraw/zinc/27/55/21/166275521.db2.gz ASOMEXWUGFXGNT-VIFPVBQESA-N 0 3 186.255 -0.563 40 0 ABABHN CC(=O)NC[C@H]1CCN(CCO)C1 79416317 166275646 /nfs/dbraw/zinc/27/56/46/166275646.db2.gz ASOMEXWUGFXGNT-SECBINFHSA-N 0 3 186.255 -0.563 40 0 ABABHN CC(=O)NC[C@@H]1CCCN1CCO 79416308 166276001 /nfs/dbraw/zinc/27/60/01/166276001.db2.gz VCDJGPOSQHXNLK-VIFPVBQESA-N 0 3 186.255 -0.421 40 0 ABABHN CC(=O)N[C@@H]1CCN(CCO)C1 79416296 166280128 /nfs/dbraw/zinc/28/01/28/166280128.db2.gz FDUGYWBPHLMXQU-MRVPVSSYSA-N 0 3 172.228 -0.811 40 0 ABABHN CC(=O)N[C@@H]1CCCN(C(=O)CN)C1 37815196 166280172 /nfs/dbraw/zinc/28/01/72/166280172.db2.gz WIFCOVSCMHDIRQ-MRVPVSSYSA-N 0 3 199.254 -0.928 40 0 ABABHN CC(=O)N[C@@H]1CCCN(CCO)C1 79416319 166280333 /nfs/dbraw/zinc/28/03/33/166280333.db2.gz NPYGWXLSQFIGIG-SECBINFHSA-N 0 3 186.255 -0.421 40 0 ABABHN CC(=O)N[C@@H]1CCN(C(=O)[C@H](C)N)C1 79417490 166280509 /nfs/dbraw/zinc/28/05/09/166280509.db2.gz LFRKYDWIYDBMTC-POYBYMJQSA-N 0 3 199.254 -0.929 40 0 ABABHN CC(=O)N[C@H]1CCN(CCO)C1 79416302 166281429 /nfs/dbraw/zinc/28/14/29/166281429.db2.gz FDUGYWBPHLMXQU-QMMMGPOBSA-N 0 3 172.228 -0.811 40 0 ABABHN CC(=O)N[C@H]1CCCN(CCO)C1 79416325 166281724 /nfs/dbraw/zinc/28/17/24/166281724.db2.gz NPYGWXLSQFIGIG-VIFPVBQESA-N 0 3 186.255 -0.421 40 0 ABABHN CC(=O)N[C@H]1CCCN(C(=O)CN)C1 37815197 166281963 /nfs/dbraw/zinc/28/19/63/166281963.db2.gz WIFCOVSCMHDIRQ-QMMMGPOBSA-N 0 3 199.254 -0.928 40 0 ABABHN CC(=O)N[C@H]1CCN(C(=O)[C@H](C)N)C1 79417481 166282225 /nfs/dbraw/zinc/28/22/25/166282225.db2.gz LFRKYDWIYDBMTC-XPUUQOCRSA-N 0 3 199.254 -0.929 40 0 ABABHN CC(C)(C)NC(=O)[C@H]1CNCCN1 34599483 166363250 /nfs/dbraw/zinc/36/32/50/166363250.db2.gz OEZDMLLCIUSINT-SSDOTTSWSA-N 0 3 185.271 -0.538 40 0 in-vitro ABABHN CC(C)(C)OC(=O)[C@@H](N)CN 39058176 166369774 /nfs/dbraw/zinc/36/97/74/166369774.db2.gz XKEDRBINPCQMOT-YFKPBYRVSA-N 0 3 160.217 -0.386 40 0 ABABHN CC(C)(C)OC(=O)[C@H]1CNCCN1 36404576 166371037 /nfs/dbraw/zinc/37/10/37/166371037.db2.gz SYMWANNZAIYCRG-SSDOTTSWSA-N 0 3 186.255 -0.111 40 0 ABABHN CC(C)(C)OC(=O)[C@H](N)CN 64219652 166371300 /nfs/dbraw/zinc/37/13/00/166371300.db2.gz XKEDRBINPCQMOT-RXMQYKEDSA-N 0 3 160.217 -0.386 40 0 ABABHN CC(C)(C)OC(=O)NC[C@H](N)CO 39091157 166371440 /nfs/dbraw/zinc/37/14/40/166371440.db2.gz PCTCLLZTTRWASL-LURJTMIESA-N 0 3 190.243 -0.169 40 0 ABABHN CC(C)(C)OC(=O)[C@@H]1CNCCN1 36404575 166371507 /nfs/dbraw/zinc/37/15/07/166371507.db2.gz SYMWANNZAIYCRG-ZETCQYMHSA-N 0 3 186.255 -0.111 40 0 ABABHN CC(C)(CO)NCc1cnc(N)nc1 62717354 166397038 /nfs/dbraw/zinc/39/70/38/166397038.db2.gz JESJZVSWOWLBHD-UHFFFAOYSA-N 0 3 196.254 -0.081 40 0 ABABHN CCCS(=O)(=O)CCN 26509219 167020858 /nfs/dbraw/zinc/02/08/58/167020858.db2.gz SLNWTVKJXGFGTE-UHFFFAOYSA-N 0 3 151.231 -0.230 40 0 ABABHN CCC[C@@](C)(N)C(N)=O 37459985 167058506 /nfs/dbraw/zinc/05/85/06/167058506.db2.gz CXQPSCDCCPNIEX-ZCFIWIBFSA-N 0 3 130.191 -0.011 40 0 ABABHN CCC[C@](C)(N)C(N)=O 2585964 167094472 /nfs/dbraw/zinc/09/44/72/167094472.db2.gz CXQPSCDCCPNIEX-LURJTMIESA-N 0 3 130.191 -0.011 40 0 ABABHN CCN(C(=O)CN)C1CCN(C)CC1 79406890 167123490 /nfs/dbraw/zinc/12/34/90/167123490.db2.gz ZEPALUYITWAEPF-UHFFFAOYSA-N 0 3 199.298 -0.112 40 0 ABABHN CCN(C(=O)CN)[C@@H]1CCCN(C)C1 79406878 167123770 /nfs/dbraw/zinc/12/37/70/167123770.db2.gz QLILNVYYICHYCV-SECBINFHSA-N 0 3 199.298 -0.112 40 0 ABABHN CCN(C(=O)CN)[C@H]1CCN(C)C1 79406854 167123924 /nfs/dbraw/zinc/12/39/24/167123924.db2.gz UTKCPKLCCMCIQG-QMMMGPOBSA-N 0 3 185.271 -0.502 40 0 ABABHN CCN(C(=O)CN)[C@@H]1CCN(C)C1 79406851 167123976 /nfs/dbraw/zinc/12/39/76/167123976.db2.gz UTKCPKLCCMCIQG-MRVPVSSYSA-N 0 3 185.271 -0.502 40 0 ABABHN CCN(C(=O)CN)[C@H]1CCCN(C)C1 79406883 167125826 /nfs/dbraw/zinc/12/58/26/167125826.db2.gz QLILNVYYICHYCV-VIFPVBQESA-N 0 3 199.298 -0.112 40 0 ABABHN CCN(C(=O)[C@H](C)N)[C@H]1CCN(C)C1 79407192 167126741 /nfs/dbraw/zinc/12/67/41/167126741.db2.gz UANBCDUZLHMKHF-IUCAKERBSA-N 0 3 199.298 -0.114 40 0 ABABHN CCN(C(=O)[C@H](C)N)[C@@H]1CCN(C)C1 79407188 167128860 /nfs/dbraw/zinc/12/88/60/167128860.db2.gz UANBCDUZLHMKHF-DTWKUNHWSA-N 0 3 199.298 -0.114 40 0 ABABHN CCN(CC)C[C@@H](N)C(N)=O 45375741 167166398 /nfs/dbraw/zinc/16/63/98/167166398.db2.gz NISPMVGHNDCVFW-ZCFIWIBFSA-N 0 3 159.233 -0.859 40 0 ABABHN CCN(CC)C[C@@H](NC)C(N)=O 45375752 167167178 /nfs/dbraw/zinc/16/71/78/167167178.db2.gz FEIAJDAOCGPUEX-SSDOTTSWSA-N 0 3 173.260 -0.599 40 0 ABABHN CCN(CC)C[C@H](N)C(N)=O 45375739 167168699 /nfs/dbraw/zinc/16/86/99/167168699.db2.gz NISPMVGHNDCVFW-LURJTMIESA-N 0 3 159.233 -0.859 40 0 ABABHN CC[NH+](CC)Cc1c[nH]c(=O)[n-]c1=O 5064507 167168711 /nfs/dbraw/zinc/16/87/11/167168711.db2.gz DLXZMNHBIVFZGZ-UHFFFAOYSA-N 0 3 197.238 -0.095 40 0 ABABHN CCN(CC)C[C@H](NC)C(N)=O 45375750 167169317 /nfs/dbraw/zinc/16/93/17/167169317.db2.gz FEIAJDAOCGPUEX-ZETCQYMHSA-N 0 3 173.260 -0.599 40 0 ABABHN CCN(CC)[C@](C)(O)CN 22468833 167173238 /nfs/dbraw/zinc/17/32/38/167173238.db2.gz QZZKDGZZTSNTHY-SSDOTTSWSA-N 0 3 146.234 -0.005 40 0 ABABHN CCN(CC)[C@@](C)(O)CN 22859801 167175001 /nfs/dbraw/zinc/17/50/01/167175001.db2.gz QZZKDGZZTSNTHY-ZETCQYMHSA-N 0 3 146.234 -0.005 40 0 ABABHN CCN(C[C@@H]1CCCN1C)C(=O)CN 79406859 167191258 /nfs/dbraw/zinc/19/12/58/167191258.db2.gz RFDYDYCOFAIHLM-VIFPVBQESA-N 0 3 199.298 -0.112 40 0 ABABHN CCN(C[C@H]1CCCN1C)C(=O)CN 79406867 167193854 /nfs/dbraw/zinc/19/38/54/167193854.db2.gz RFDYDYCOFAIHLM-SECBINFHSA-N 0 3 199.298 -0.112 40 0 ABABHN CCN1CCC[C@@H](N)C1=O 70061697 167202811 /nfs/dbraw/zinc/20/28/11/167202811.db2.gz PFAHDCGGYGPULO-ZCFIWIBFSA-N 0 3 142.202 -0.044 40 0 ABABHN CCN1CCC[C@H](N)C1=O 70061696 167209860 /nfs/dbraw/zinc/20/98/60/167209860.db2.gz PFAHDCGGYGPULO-LURJTMIESA-N 0 3 142.202 -0.044 40 0 ABABHN CCN1CC[C@@H](CN)S1(=O)=O 222536112 167219803 /nfs/dbraw/zinc/21/98/03/167219803.db2.gz WMHJOAGQMUPMER-LURJTMIESA-N 0 3 178.257 -0.631 40 0 ABABHN CCNC(=O)CN1CCC[C@@H](N)C1=O 70062331 167235624 /nfs/dbraw/zinc/23/56/24/167235624.db2.gz IKNJCLSBSXFWKB-SSDOTTSWSA-N 0 3 199.254 -0.928 40 0 ABABHN CCNC(=O)CNC1CC1 19265523 167238237 /nfs/dbraw/zinc/23/82/37/167238237.db2.gz HNBDUOSHCSJAAE-UHFFFAOYSA-N 0 3 142.202 -0.126 40 0 ABABHN CCNC(=O)CN1CCC[C@H](N)C1=O 70062330 167239229 /nfs/dbraw/zinc/23/92/29/167239229.db2.gz IKNJCLSBSXFWKB-ZETCQYMHSA-N 0 3 199.254 -0.928 40 0 ABABHN CCNC(=O)[C@H](N)Cc1c[nH]cn1 64876030 167250178 /nfs/dbraw/zinc/25/01/78/167250178.db2.gz YKUCRBNQGPNTPI-SSDOTTSWSA-N 0 3 182.227 -0.584 40 0 ABABHN CCNC(=O)[C@H](N)Cc1cnc[nH]1 64876030 167250183 /nfs/dbraw/zinc/25/01/83/167250183.db2.gz YKUCRBNQGPNTPI-SSDOTTSWSA-N 0 3 182.227 -0.584 40 0 ABABHN CCNC(=O)[C@@H](N)Cc1c[nH]cn1 64876033 167250337 /nfs/dbraw/zinc/25/03/37/167250337.db2.gz YKUCRBNQGPNTPI-ZETCQYMHSA-N 0 3 182.227 -0.584 40 0 ABABHN CCNC(=O)[C@@H](N)Cc1cnc[nH]1 64876033 167250339 /nfs/dbraw/zinc/25/03/39/167250339.db2.gz YKUCRBNQGPNTPI-ZETCQYMHSA-N 0 3 182.227 -0.584 40 0 ABABHN CCNCC(=O)NC1CC1 19395258 167258162 /nfs/dbraw/zinc/25/81/62/167258162.db2.gz XXWNRPDMJVVJJK-UHFFFAOYSA-N 0 3 142.202 -0.126 40 0 ABABHN CC[NH2+]CCCC[C@H]1NC(=O)[N-]C1=O 22058711 167262209 /nfs/dbraw/zinc/26/22/09/167262209.db2.gz FPVBLMJDEKGTIU-SSDOTTSWSA-N 0 3 199.254 -0.026 40 0 in-vitro ABABHN CC[NH2+]CCCC[C@@H]1NC(=O)[N-]C1=O 22058707 167263746 /nfs/dbraw/zinc/26/37/46/167263746.db2.gz FPVBLMJDEKGTIU-ZETCQYMHSA-N 0 3 199.254 -0.026 40 0 in-vitro ABABHN CCNS(=O)(=O)CCNC 49629844 167281801 /nfs/dbraw/zinc/28/18/01/167281801.db2.gz ZSXXJRLWJLQWLQ-UHFFFAOYSA-N 0 3 166.246 -0.855 40 0 ABABHN CCNc1ncc(CNCCO)cn1 62717516 167313099 /nfs/dbraw/zinc/31/30/99/167313099.db2.gz SZUSXLWPBAGSOC-UHFFFAOYSA-N 0 3 196.254 -0.010 40 0 ABABHN CCNc1nc(N)nc(N)n1 1869705 167313901 /nfs/dbraw/zinc/31/39/01/167313901.db2.gz STMSRQMGUCRAKM-UHFFFAOYSA-N 0 3 154.177 -0.532 40 0 ABABHN CCOC(=O)CC[C@@H](N)C(N)=O 6385626 167331056 /nfs/dbraw/zinc/33/10/56/167331056.db2.gz CPTYOYSANZIFAY-RXMQYKEDSA-N 0 3 174.200 -0.858 40 0 ABABHN CCOC(=O)CC[C@H](N)C(N)=O 1683187 167334154 /nfs/dbraw/zinc/33/41/54/167334154.db2.gz CPTYOYSANZIFAY-YFKPBYRVSA-N 0 3 174.200 -0.858 40 0 ABABHN CCOC(=O)COC1CNC1 95775583 167335223 /nfs/dbraw/zinc/33/52/23/167335223.db2.gz JSKRHXZUCULZGA-UHFFFAOYSA-N 0 3 159.185 -0.462 40 0 ABABHN CCOC(=O)C[C@H](N)CO 44463564 167337530 /nfs/dbraw/zinc/33/75/30/167337530.db2.gz IGFMYVDZSXYRGX-YFKPBYRVSA-N 0 3 147.174 -0.741 40 0 in-vitro ABABHN CCOC(=O)C[C@H](O)CN(C)C 1671847 167337617 /nfs/dbraw/zinc/33/76/17/167337617.db2.gz IWWLGURRMLSOCK-ZETCQYMHSA-N 0 3 175.228 -0.138 40 0 ABABHN CCOC(=O)Cn1cc(CN)nn1 72155168 167339067 /nfs/dbraw/zinc/33/90/67/167339067.db2.gz FVDVYFIQCROINF-UHFFFAOYSA-N 0 3 184.199 -0.700 40 0 ABABHN CCS(=O)(=O)N1CCCNCC1 19679996 167432666 /nfs/dbraw/zinc/43/26/66/167432666.db2.gz NAUMVHBPAOJGJD-UHFFFAOYSA-N 0 3 192.284 -0.369 40 0 ABABHN CC[C@@H](CN)S(C)(=O)=O 82407910 167508972 /nfs/dbraw/zinc/50/89/72/167508972.db2.gz YMIVNMLQLBTXBH-YFKPBYRVSA-N 0 3 151.231 -0.232 40 0 ABABHN CNC(=O)[C@H](CN)c1ccnn1C 242495596 167972758 /nfs/dbraw/zinc/97/27/58/167972758.db2.gz GKNGDYORTUKNPV-ZCFIWIBFSA-N 0 3 182.227 -0.792 40 0 ABABHN CNc1nc(N)nc(N)n1 1708609 168069755 /nfs/dbraw/zinc/06/97/55/168069755.db2.gz CTRPRMNBTVRDFH-UHFFFAOYSA-N 0 3 140.150 -0.922 40 0 ABABHN CNc1nc(N)nc(NC)n1 80344859 168070898 /nfs/dbraw/zinc/07/08/98/168070898.db2.gz CHOSFPFCXKKOHO-UHFFFAOYSA-N 0 3 154.177 -0.463 40 0 ABABHN CNc1nc(N)nc(N(C)C)n1 1708612 168071049 /nfs/dbraw/zinc/07/10/49/168071049.db2.gz KOTLUXGSMFWUKB-UHFFFAOYSA-N 0 3 168.204 -0.439 40 0 ABABHN CNc1ncc(CNCCCO)cn1 62717493 168071697 /nfs/dbraw/zinc/07/16/97/168071697.db2.gz ZPIHWXJQPLXNDT-UHFFFAOYSA-N 0 3 196.254 -0.010 40 0 ABABHN CNc1ncc(CNC[C@@H](C)O)cn1 62717495 168072045 /nfs/dbraw/zinc/07/20/45/168072045.db2.gz PMAWXAQGLBEPHI-SSDOTTSWSA-N 0 3 196.254 -0.011 40 0 ABABHN CNc1ncc(CNCCO)cn1 62717431 168072091 /nfs/dbraw/zinc/07/20/91/168072091.db2.gz IOXUBNOIEJIQJP-UHFFFAOYSA-N 0 3 182.227 -0.400 40 0 ABABHN CNc1ncc(CNC[C@H](C)O)cn1 62717494 168072201 /nfs/dbraw/zinc/07/22/01/168072201.db2.gz PMAWXAQGLBEPHI-ZETCQYMHSA-N 0 3 196.254 -0.011 40 0 ABABHN COC(=O)CC1(N)COC1 91691979 168085571 /nfs/dbraw/zinc/08/55/71/168085571.db2.gz RYJCNSXLGUROLB-UHFFFAOYSA-N 0 3 145.158 -0.723 40 0 in-vitro ABABHN COC(=O)CC[C@@H]1COCCN1 2527112 168089192 /nfs/dbraw/zinc/08/91/92/168089192.db2.gz MANALXBUJYRREW-SSDOTTSWSA-N 0 3 173.212 -0.072 40 0 in-vitro ABABHN COC(=O)CC[C@H]1COCCN1 90514207 168090339 /nfs/dbraw/zinc/09/03/39/168090339.db2.gz MANALXBUJYRREW-ZETCQYMHSA-N 0 3 173.212 -0.072 40 0 in-vitro ABABHN COC(=O)Cc1nc2c([nH]1)CNCC2 217568538 168099266 /nfs/dbraw/zinc/09/92/66/168099266.db2.gz ANPNUERQBXRPHV-UHFFFAOYSA-N 0 3 195.222 -0.229 40 0 ABABHN COC(=O)C1C(=O)NCC[C@@H]1C 96517635 168108940 /nfs/dbraw/zinc/10/89/40/168108940.db2.gz ICLJNKRYUMJMGH-WDSKDSINSA-N 0 3 171.196 -0.068 40 0 ABABHN COC(=O)C1C(=O)NCC[C@H]1C 96517634 168109944 /nfs/dbraw/zinc/10/99/44/168109944.db2.gz ICLJNKRYUMJMGH-RITPCOANSA-N 0 3 171.196 -0.068 40 0 ABABHN COC(=O)[C@@H]1COC[C@@H]1N 78724398 168111351 /nfs/dbraw/zinc/11/13/51/168111351.db2.gz YQKCZMNEYIICEE-UHNVWZDZSA-N 0 3 145.158 -0.867 40 0 ABABHN COC(=O)[C@@H]1CNCCCN1 21992945 168111507 /nfs/dbraw/zinc/11/15/07/168111507.db2.gz RJXUBTXXVKZZPI-LURJTMIESA-N 0 3 158.201 -0.889 40 0 ABABHN COC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1N 95221279 168114201 /nfs/dbraw/zinc/11/42/01/168114201.db2.gz HVHZATIMCONNMH-UCROKIRRSA-N 0 3 169.180 -0.560 40 0 ABABHN COC(=O)C1C(=O)NCC[C@@H]1C 96517633 168120483 /nfs/dbraw/zinc/12/04/83/168120483.db2.gz ICLJNKRYUMJMGH-NTSWFWBYSA-N 0 3 171.196 -0.068 40 0 ABABHN COC(=O)C1C(=O)NCC[C@H]1C 96517632 168121549 /nfs/dbraw/zinc/12/15/49/168121549.db2.gz ICLJNKRYUMJMGH-PHDIDXHHSA-N 0 3 171.196 -0.068 40 0 ABABHN COC(=O)[C@H]1CNCCCN1 21992948 168122834 /nfs/dbraw/zinc/12/28/34/168122834.db2.gz RJXUBTXXVKZZPI-ZCFIWIBFSA-N 0 3 158.201 -0.889 40 0 ABABHN COC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1N 95221283 168123681 /nfs/dbraw/zinc/12/36/81/168123681.db2.gz HVHZATIMCONNMH-BWBBJGPYSA-N 0 3 169.180 -0.560 40 0 ABABHN COC(C)(C)CNCC(N)=O 17622006 168140415 /nfs/dbraw/zinc/14/04/15/168140415.db2.gz ZLUOJOOSLCILIJ-UHFFFAOYSA-N 0 3 160.217 -0.514 40 0 ABABHN COCC(=O)NC1CCN(C)CC1 70224659 168148306 /nfs/dbraw/zinc/14/83/06/168148306.db2.gz BAKZOTYXBKMZGV-UHFFFAOYSA-N 0 3 186.255 -0.157 40 0 ABABHN COCC(=O)NCCN(C)C 70223115 168148678 /nfs/dbraw/zinc/14/86/78/168148678.db2.gz IZRJLTBDMKTOCC-UHFFFAOYSA-N 0 3 160.217 -0.689 40 0 ABABHN COCC1CCN(C(=O)CN)CC1 69633026 168150748 /nfs/dbraw/zinc/15/07/48/168150748.db2.gz YYVXEXPVSOVZOK-UHFFFAOYSA-N 0 3 186.255 -0.170 40 0 ABABHN COCCCNC(=O)CNC1CC1 37386770 168154063 /nfs/dbraw/zinc/15/40/63/168154063.db2.gz LXCQWKXHNOAETG-UHFFFAOYSA-N 0 3 186.255 -0.109 40 0 ABABHN COCCNC(=O)CNC1CC1 37386769 168165661 /nfs/dbraw/zinc/16/56/61/168165661.db2.gz AORKTBTUHAWYKY-UHFFFAOYSA-N 0 3 172.228 -0.499 40 0 ABABHN COCCNC[C@H]1COCCN1 83874886 168165749 /nfs/dbraw/zinc/16/57/49/168165749.db2.gz LUHAPWODHKGVFO-QMMMGPOBSA-N 0 3 174.244 -0.789 40 0 ABABHN COCCNC[C@@H]1COCCN1 83874885 168166339 /nfs/dbraw/zinc/16/63/39/168166339.db2.gz LUHAPWODHKGVFO-MRVPVSSYSA-N 0 3 174.244 -0.789 40 0 ABABHN COCCNCC(=O)N1CCCC1 4969263 168166856 /nfs/dbraw/zinc/16/68/56/168166856.db2.gz BHKZFMMXJQXDQH-UHFFFAOYSA-N 0 3 186.255 -0.155 40 0 ABABHN COCCNCc1cnc(N)nc1 62717386 168168092 /nfs/dbraw/zinc/16/80/92/168168092.db2.gz LWILTJIXQYTJEJ-UHFFFAOYSA-N 0 3 182.227 -0.205 40 0 ABABHN COCCn1cccc(CN)c1=O 62198784 168176975 /nfs/dbraw/zinc/17/69/75/168176975.db2.gz HXKXCKKIUKWAMB-UHFFFAOYSA-N 0 3 182.223 -0.047 40 0 ABABHN COCNc1nc(N)nc(N)n1 5701201 168177409 /nfs/dbraw/zinc/17/74/09/168177409.db2.gz KFVIYKFKUYBKTP-UHFFFAOYSA-N 0 3 170.176 -0.948 40 0 ABABHN COC[C@@H](O)CN1CCN(C)CC1 22873481 168183867 /nfs/dbraw/zinc/18/38/67/168183867.db2.gz CTAMULLCRARZHS-VIFPVBQESA-N 0 3 188.271 -0.759 40 0 ABABHN COC[C@@H]1CCN(C(=O)CN)C1 79394475 168184419 /nfs/dbraw/zinc/18/44/19/168184419.db2.gz XUNIEHALWOYJHT-SSDOTTSWSA-N 0 3 172.228 -0.560 40 0 ABABHN COC[C@@H]1CNCCN(C(C)=O)C1 238332014 168184646 /nfs/dbraw/zinc/18/46/46/168184646.db2.gz LWRLCTPONHWREF-SECBINFHSA-N 0 3 186.255 -0.299 40 0 ABABHN COC[C@@]1(CN)C[C@H]1S(C)(=O)=O 217959614 168184679 /nfs/dbraw/zinc/18/46/79/168184679.db2.gz JEUQFTYJEYWJKH-RQJHMYQMSA-N 0 3 193.268 -0.605 40 0 ABABHN COC[C@@]1(CN)C[C@@H]1S(C)(=O)=O 217959440 168185323 /nfs/dbraw/zinc/18/53/23/168185323.db2.gz JEUQFTYJEYWJKH-BQBZGAKWSA-N 0 3 193.268 -0.605 40 0 ABABHN COC[C@@H]1CCCN1C(=O)[C@H](C)N 79392032 168185432 /nfs/dbraw/zinc/18/54/32/168185432.db2.gz PWQLSGATYYTKLU-YUMQZZPRSA-N 0 3 186.255 -0.029 40 0 ABABHN COC[C@@H]1CCCCN1C(=O)CN 79394483 168185791 /nfs/dbraw/zinc/18/57/91/168185791.db2.gz NNLLSNLQBYLQCR-QMMMGPOBSA-N 0 3 186.255 -0.027 40 0 ABABHN COC[C@@H]1CCCN1C(=O)CN 79394472 168185880 /nfs/dbraw/zinc/18/58/80/168185880.db2.gz GLGUFUFMSZIWPD-ZETCQYMHSA-N 0 3 172.228 -0.418 40 0 ABABHN COC[C@@H]1CCCN(C(=O)CN)C1 79394487 168185937 /nfs/dbraw/zinc/18/59/37/168185937.db2.gz QKTKOAXBSODCJD-MRVPVSSYSA-N 0 3 186.255 -0.170 40 0 ABABHN COC[C@@H]1CCN(C(=O)[C@H](C)N)C1 79392035 168186140 /nfs/dbraw/zinc/18/61/40/168186140.db2.gz DEXLGSYYBMTXKT-JGVFFNPUSA-N 0 3 186.255 -0.172 40 0 ABABHN COC[C@H]1CCCN(C(=O)CN)C1 79394488 168190738 /nfs/dbraw/zinc/19/07/38/168190738.db2.gz QKTKOAXBSODCJD-QMMMGPOBSA-N 0 3 186.255 -0.170 40 0 ABABHN COC[C@H](O)CN1CCN(C)CC1 19368970 168190803 /nfs/dbraw/zinc/19/08/03/168190803.db2.gz CTAMULLCRARZHS-SECBINFHSA-N 0 3 188.271 -0.759 40 0 ABABHN COC[C@H]1CCCCN1C(=O)CN 79394485 168190812 /nfs/dbraw/zinc/19/08/12/168190812.db2.gz NNLLSNLQBYLQCR-MRVPVSSYSA-N 0 3 186.255 -0.027 40 0 ABABHN COC[C@H]1CCN(C(=O)CN)C1 79394477 168191352 /nfs/dbraw/zinc/19/13/52/168191352.db2.gz XUNIEHALWOYJHT-ZETCQYMHSA-N 0 3 172.228 -0.560 40 0 ABABHN COC[C@H]1CCN(C(=O)[C@H](C)N)C1 79392034 168191438 /nfs/dbraw/zinc/19/14/38/168191438.db2.gz DEXLGSYYBMTXKT-YUMQZZPRSA-N 0 3 186.255 -0.172 40 0 ABABHN COC[C@H]1CCCN1C(=O)[C@H](C)N 79392029 168191628 /nfs/dbraw/zinc/19/16/28/168191628.db2.gz PWQLSGATYYTKLU-JGVFFNPUSA-N 0 3 186.255 -0.029 40 0 ABABHN COC[C@H]1CCCN1C(=O)CN 79394474 168191777 /nfs/dbraw/zinc/19/17/77/168191777.db2.gz GLGUFUFMSZIWPD-SSDOTTSWSA-N 0 3 172.228 -0.418 40 0 ABABHN COC[C@]1(CN)C[C@H]1S(C)(=O)=O 217959703 168192711 /nfs/dbraw/zinc/19/27/11/168192711.db2.gz JEUQFTYJEYWJKH-RNFRBKRXSA-N 0 3 193.268 -0.605 40 0 ABABHN COC[C@]1(CN)C[C@@H]1S(C)(=O)=O 217959529 168192846 /nfs/dbraw/zinc/19/28/46/168192846.db2.gz JEUQFTYJEYWJKH-NKWVEPMBSA-N 0 3 193.268 -0.605 40 0 ABABHN COC[C@H]1CNCCN(C(C)=O)C1 238384836 168193309 /nfs/dbraw/zinc/19/33/09/168193309.db2.gz LWRLCTPONHWREF-VIFPVBQESA-N 0 3 186.255 -0.299 40 0 ABABHN CO[C@@H]1CCCN(C(=O)CN)C1 79394478 168206033 /nfs/dbraw/zinc/20/60/33/168206033.db2.gz FDNWTRLTWKJAJP-SSDOTTSWSA-N 0 3 172.228 -0.418 40 0 ABABHN CO[C@@H]1CCC[C@@H]1NCC(N)=O 50373744 168206836 /nfs/dbraw/zinc/20/68/36/168206836.db2.gz KNLQJYFUVDXJDV-NKWVEPMBSA-N 0 3 172.228 -0.371 40 0 ABABHN CO[C@@H]1CCC[C@H]1NCC(N)=O 50373746 168207024 /nfs/dbraw/zinc/20/70/24/168207024.db2.gz KNLQJYFUVDXJDV-RNFRBKRXSA-N 0 3 172.228 -0.371 40 0 ABABHN CO[C@@H]1CCN(C(=O)CN)C1 79392019 168208196 /nfs/dbraw/zinc/20/81/96/168208196.db2.gz NWFUOELYCJKPNX-ZCFIWIBFSA-N 0 3 158.201 -0.808 40 0 ABABHN CO[C@@H]1CCN(CCO)C1 77869360 168208205 /nfs/dbraw/zinc/20/82/05/168208205.db2.gz KECYLCNFKHGWCG-SSDOTTSWSA-N 0 3 145.202 -0.301 40 0 ABABHN CO[C@@H]1CN[C@@H](c2nc[nH]n2)C1 42041048 168209999 /nfs/dbraw/zinc/20/99/99/168209999.db2.gz BVJIJBWVLUAIHX-NTSWFWBYSA-N 0 3 168.200 -0.146 40 0 ABABHN CO[C@@H]1CN[C@@H](c2nnc[nH]2)C1 42041048 168210002 /nfs/dbraw/zinc/21/00/02/168210002.db2.gz BVJIJBWVLUAIHX-NTSWFWBYSA-N 0 3 168.200 -0.146 40 0 ABABHN CO[C@@H]1CN[C@H](c2nc[nH]n2)C1 42041054 168210916 /nfs/dbraw/zinc/21/09/16/168210916.db2.gz BVJIJBWVLUAIHX-WDSKDSINSA-N 0 3 168.200 -0.146 40 0 ABABHN CO[C@@H]1CN[C@H](c2nnc[nH]2)C1 42041054 168210918 /nfs/dbraw/zinc/21/09/18/168210918.db2.gz BVJIJBWVLUAIHX-WDSKDSINSA-N 0 3 168.200 -0.146 40 0 ABABHN CO[C@H]1CCCN(C(=O)CN)C1 79394481 168215042 /nfs/dbraw/zinc/21/50/42/168215042.db2.gz FDNWTRLTWKJAJP-ZETCQYMHSA-N 0 3 172.228 -0.418 40 0 ABABHN CO[C@H]1CCC[C@H]1NCC(N)=O 50373747 168216311 /nfs/dbraw/zinc/21/63/11/168216311.db2.gz KNLQJYFUVDXJDV-RQJHMYQMSA-N 0 3 172.228 -0.371 40 0 ABABHN CO[C@H]1CCC[C@@H]1NCC(N)=O 50373745 168216652 /nfs/dbraw/zinc/21/66/52/168216652.db2.gz KNLQJYFUVDXJDV-BQBZGAKWSA-N 0 3 172.228 -0.371 40 0 ABABHN CO[C@H]1CCN(CCO)C1 77869363 168217111 /nfs/dbraw/zinc/21/71/11/168217111.db2.gz KECYLCNFKHGWCG-ZETCQYMHSA-N 0 3 145.202 -0.301 40 0 ABABHN CO[C@H]1CCN(C(=O)CN)C1 79392021 168217686 /nfs/dbraw/zinc/21/76/86/168217686.db2.gz NWFUOELYCJKPNX-LURJTMIESA-N 0 3 158.201 -0.808 40 0 ABABHN CO[C@H]1CN[C@@H](c2nc[nH]n2)C1 42041045 168219383 /nfs/dbraw/zinc/21/93/83/168219383.db2.gz BVJIJBWVLUAIHX-PHDIDXHHSA-N 0 3 168.200 -0.146 40 0 ABABHN CO[C@H]1CN[C@@H](c2nnc[nH]2)C1 42041045 168219386 /nfs/dbraw/zinc/21/93/86/168219386.db2.gz BVJIJBWVLUAIHX-PHDIDXHHSA-N 0 3 168.200 -0.146 40 0 ABABHN COc1cc(CN)nn1C 96509318 168233653 /nfs/dbraw/zinc/23/36/53/168233653.db2.gz QJFPSCGNSRDOJQ-UHFFFAOYSA-N 0 3 141.174 -0.113 40 0 ABABHN COc1cc(CN)nc(OC)n1 76597229 168233666 /nfs/dbraw/zinc/23/36/66/168233666.db2.gz QFOXVFZKMHLUCW-UHFFFAOYSA-N 0 3 169.184 -0.048 40 0 ABABHN COc1ccc(CNC(=O)CN)nn1 79435679 168250672 /nfs/dbraw/zinc/25/06/72/168250672.db2.gz NYOGKNNNBYTSLT-UHFFFAOYSA-N 0 3 196.210 -0.940 40 0 ABABHN COc1nccnc1CNC(=O)CN 79435507 168288782 /nfs/dbraw/zinc/28/87/82/168288782.db2.gz GEJODPYCBVQCGK-UHFFFAOYSA-N 0 3 196.210 -0.940 40 0 ABABHN CS(=O)(=O)C1(CO)CCNCC1 217929481 168291936 /nfs/dbraw/zinc/29/19/36/168291936.db2.gz RYJHHXZMCMVVRM-UHFFFAOYSA-N 0 3 193.268 -0.855 40 0 ABABHN CS(=O)(=O)C[C@H]1CCN1 217749791 168292742 /nfs/dbraw/zinc/29/27/42/168292742.db2.gz DMRXNIZVTJEZHD-RXMQYKEDSA-N 0 3 149.215 -0.607 40 0 ABABHN CS(=O)(=O)[C@@H](CO)[C@H](N)C1CC1 96525149 168292792 /nfs/dbraw/zinc/29/27/92/168292792.db2.gz VXRAOOOLOXSZIE-NKWVEPMBSA-N 0 3 193.268 -0.871 40 0 ABABHN CS(=O)(=O)C1C(=O)N2CCC[C@@H]12 217736844 168292894 /nfs/dbraw/zinc/29/28/94/168292894.db2.gz VCNNQIVATPBTNY-WDSKDSINSA-N 0 3 189.236 -0.596 40 0 ABABHN CS(=O)(=O)[C@@H](CO)[C@@H](N)C1CC1 96525154 168292950 /nfs/dbraw/zinc/29/29/50/168292950.db2.gz VXRAOOOLOXSZIE-BQBZGAKWSA-N 0 3 193.268 -0.871 40 0 ABABHN CS(=O)(=O)[C@@H]1CCC[C@@H]1N 47844993 168293016 /nfs/dbraw/zinc/29/30/16/168293016.db2.gz GKPNHSIGALZAJP-NTSWFWBYSA-N 0 3 163.242 -0.089 40 0 ABABHN CS(=O)(=O)[C@@H]1C[C@@H]1N 217751249 168293601 /nfs/dbraw/zinc/29/36/01/168293601.db2.gz BGAMKQDWINZSCX-IUYQGCFVSA-N 0 3 135.188 -0.869 40 0 ABABHN CS(=O)(=O)[C@@H]1CCC[C@H]1N 47844996 168293964 /nfs/dbraw/zinc/29/39/64/168293964.db2.gz GKPNHSIGALZAJP-PHDIDXHHSA-N 0 3 163.242 -0.089 40 0 ABABHN CS(=O)(=O)C1C(=O)N2CCC[C@H]12 217737017 168294095 /nfs/dbraw/zinc/29/40/95/168294095.db2.gz VCNNQIVATPBTNY-RITPCOANSA-N 0 3 189.236 -0.596 40 0 ABABHN CS(=O)(=O)[C@H]1CCC[C@@H]1N 47844994 168294528 /nfs/dbraw/zinc/29/45/28/168294528.db2.gz GKPNHSIGALZAJP-WDSKDSINSA-N 0 3 163.242 -0.089 40 0 ABABHN CS(=O)(=O)[C@H]1C[C@@H]1N 217751333 168294600 /nfs/dbraw/zinc/29/46/00/168294600.db2.gz BGAMKQDWINZSCX-IMJSIDKUSA-N 0 3 135.188 -0.869 40 0 ABABHN CS(=O)(=O)C1C(=O)N2CCC[C@H]12 217736934 168294807 /nfs/dbraw/zinc/29/48/07/168294807.db2.gz VCNNQIVATPBTNY-PHDIDXHHSA-N 0 3 189.236 -0.596 40 0 ABABHN CS(=O)(=O)C1C(=O)N2CCC[C@@H]12 217736750 168294860 /nfs/dbraw/zinc/29/48/60/168294860.db2.gz VCNNQIVATPBTNY-NTSWFWBYSA-N 0 3 189.236 -0.596 40 0 ABABHN CS(=O)(=O)[C@@H]1C[C@H]1N 217751402 168295162 /nfs/dbraw/zinc/29/51/62/168295162.db2.gz BGAMKQDWINZSCX-QWWZWVQMSA-N 0 3 135.188 -0.869 40 0 ABABHN CS(=O)(=O)[C@H]1C[C@H]1N 217751470 168295277 /nfs/dbraw/zinc/29/52/77/168295277.db2.gz BGAMKQDWINZSCX-DMTCNVIQSA-N 0 3 135.188 -0.869 40 0 ABABHN CS(=O)(=O)[C@H]1CCC[C@H]1N 47844997 168295309 /nfs/dbraw/zinc/29/53/09/168295309.db2.gz GKPNHSIGALZAJP-RITPCOANSA-N 0 3 163.242 -0.089 40 0 ABABHN CS(=O)(=O)[C@H](CO)[C@@H](N)C1CC1 96525156 168295488 /nfs/dbraw/zinc/29/54/88/168295488.db2.gz VXRAOOOLOXSZIE-RQJHMYQMSA-N 0 3 193.268 -0.871 40 0 ABABHN CS(=O)(=O)[C@H](CO)[C@H](N)C1CC1 96525152 168295722 /nfs/dbraw/zinc/29/57/22/168295722.db2.gz VXRAOOOLOXSZIE-RNFRBKRXSA-N 0 3 193.268 -0.871 40 0 ABABHN C[C@@H](C(N)=O)N1CCCC1 32016234 168330040 /nfs/dbraw/zinc/33/00/40/168330040.db2.gz CXZRFZVFEBSZLQ-LURJTMIESA-N 0 3 142.202 -0.044 40 0 ABABHN C[C@@H](CO)NCc1ccnn1C 36901355 168350904 /nfs/dbraw/zinc/35/09/04/168350904.db2.gz JIMHWJOZABQYBQ-ZETCQYMHSA-N 0 3 169.228 -0.110 40 0 ABABHN C[C@@H](N)C(=N)NO 1585051 168358001 /nfs/dbraw/zinc/35/80/01/168358001.db2.gz MNXGWKHGKABNQN-UWTATZPHSA-N 0 3 103.125 -0.710 40 0 in-vitro ABABHN C[C@@H](N)C(=O)N1CCC[C@@H](O)C1 35624111 168358681 /nfs/dbraw/zinc/35/86/81/168358681.db2.gz CZOVPHJIISSNIE-RNFRBKRXSA-N 0 3 172.228 -0.683 40 0 ABABHN C[C@@H](N)C(=O)N1CCC[C@H](O)C1 35624108 168358750 /nfs/dbraw/zinc/35/87/50/168358750.db2.gz CZOVPHJIISSNIE-RQJHMYQMSA-N 0 3 172.228 -0.683 40 0 ABABHN C[C@@H](N)C(=O)N[C@H]1CCCN(C)C1 40673676 168358922 /nfs/dbraw/zinc/35/89/22/168358922.db2.gz VRXHEABADVDPMR-SFYZADRCSA-N 0 3 185.271 -0.456 40 0 ABABHN C[C@@H](N)C(=O)N(C)[C@H]1CCCN(C)C1 53245654 168358959 /nfs/dbraw/zinc/35/89/59/168358959.db2.gz PVESULPZKUQRON-BDAKNGLRSA-N 0 3 199.298 -0.114 40 0 ABABHN C[C@@H](N)C(=O)N1C[C@H]2C[C@@H]1CO2 217682217 168359050 /nfs/dbraw/zinc/35/90/50/168359050.db2.gz XIEHEIXBYRUCSO-FSDSQADBSA-N 0 3 170.212 -0.667 40 0 ABABHN C[C@@H](N)C(=O)N[C@H]1CCN(C)C1 42476996 168359358 /nfs/dbraw/zinc/35/93/58/168359358.db2.gz SKPSAWOKQUBQHI-RQJHMYQMSA-N 0 3 171.244 -0.846 40 0 ABABHN C[C@@H](N)C(=O)NC[C@@H]1CCCCN1C 44564426 168359369 /nfs/dbraw/zinc/35/93/69/168359369.db2.gz NLLZTKHSOBODPJ-BDAKNGLRSA-N 0 3 199.298 -0.066 40 0 ABABHN C[C@@H](N)C1=N[C@H](C)C(=O)O1 39072775 168360441 /nfs/dbraw/zinc/36/04/41/168360441.db2.gz QXHHHNXNVPRWDG-QWWZWVQMSA-N 0 3 142.158 -0.323 40 0 ABABHN C[C@@H](N)CS(=O)(=O)N1CCCC1 41206000 168364030 /nfs/dbraw/zinc/36/40/30/168364030.db2.gz UGPKRZUYGKEPBZ-SSDOTTSWSA-N 0 3 192.284 -0.241 40 0 ABABHN C[C@@H]([NH3+])c1cc(=O)[n-]cn1 82522306 168370121 /nfs/dbraw/zinc/37/01/21/168370121.db2.gz WNJOGHZKJPFJBK-SCSAIBSYSA-N 0 3 139.158 -0.210 40 0 ABABHN C[C@@H](N)c1nc(Cn2cncn2)n[nH]1 95534653 168372880 /nfs/dbraw/zinc/37/28/80/168372880.db2.gz JGEYKKGBNSQSAI-RXMQYKEDSA-N 0 3 193.214 -0.536 40 0 ABABHN C[C@@H](NC(=O)CN)c1cnccn1 79435595 168377069 /nfs/dbraw/zinc/37/70/69/168377069.db2.gz ZWACSSKLYBGFNQ-ZCFIWIBFSA-N 0 3 180.211 -0.388 40 0 ABABHN C[C@@H](NC1CC1)C(=O)N1CCOCC1 20299959 168378249 /nfs/dbraw/zinc/37/82/49/168378249.db2.gz BJQNKBGVOIRCBW-MRVPVSSYSA-N 0 3 198.266 -0.014 40 0 ABABHN C[C@@H](O)CN(C)CCO 37899567 168392212 /nfs/dbraw/zinc/39/22/12/168392212.db2.gz CRJALRGNJLMCAQ-ZCFIWIBFSA-N 0 3 133.191 -0.709 40 0 ABABHN C[C@@H](O)N1CCNCC1 104582271 168397272 /nfs/dbraw/zinc/39/72/72/168397272.db2.gz HTGCVLNFLVVCST-ZCFIWIBFSA-N 0 3 130.191 -0.770 40 0 ABABHN C[C@@H]1CN(C=O)[C@H](C)CN1 1631070 168447916 /nfs/dbraw/zinc/44/79/16/168447916.db2.gz SRDWJJXSQNOJLZ-RNFRBKRXSA-N 0 3 142.202 -0.175 40 0 ABABHN C[C@@H]1OCCN[C@H]1CO 198509782 168487242 /nfs/dbraw/zinc/48/72/42/168487242.db2.gz PWDXWDJQJUXDSL-WDSKDSINSA-N 0 3 131.175 -0.644 40 0 ABABHN C[C@H](N)C(=O)NCC(=O)c1ccco1 79436284 168542514 /nfs/dbraw/zinc/54/25/14/168542514.db2.gz YIMQYLJPUKLMEO-LURJTMIESA-N 0 3 196.206 -0.074 40 0 ABABHN Cc1noc(CNC(=O)[C@@H](C)N)n1 38035017 169001722 /nfs/dbraw/zinc/00/17/22/169001722.db2.gz GGNAAUPZMVNUAX-SCSAIBSYSA-N 0 3 184.199 -0.659 40 0 ABABHN Cc1noc(CNC(=O)[C@H](C)N)n1 38035018 169001761 /nfs/dbraw/zinc/00/17/61/169001761.db2.gz GGNAAUPZMVNUAX-BYPYZUCNSA-N 0 3 184.199 -0.659 40 0 ABABHN Cn1cc(N2CCC[C@@H](N)C2=O)nn1 72221034 169040067 /nfs/dbraw/zinc/04/00/67/169040067.db2.gz CGVCZNRIFBCIMR-ZCFIWIBFSA-N 0 3 195.226 -0.731 40 0 ABABHN Cn1cc(N2CC[C@@H](N)C2=O)cn1 49648192 169040235 /nfs/dbraw/zinc/04/02/35/169040235.db2.gz DVVXTNFZOMLOFB-SSDOTTSWSA-N 0 3 180.211 -0.516 40 0 in-vitro ABABHN Cn1cc(N2CCC[C@H](N)C2=O)nn1 72221033 169040542 /nfs/dbraw/zinc/04/05/42/169040542.db2.gz CGVCZNRIFBCIMR-LURJTMIESA-N 0 3 195.226 -0.731 40 0 ABABHN Cn1cc(N2CC[C@H](N)C2=O)cn1 49648191 169040825 /nfs/dbraw/zinc/04/08/25/169040825.db2.gz DVVXTNFZOMLOFB-ZETCQYMHSA-N 0 3 180.211 -0.516 40 0 in-vitro ABABHN Cn1cnc(N2CCNCC2)n1 82853075 169055225 /nfs/dbraw/zinc/05/52/25/169055225.db2.gz LFJKJKJRGJBZMN-UHFFFAOYSA-N 0 3 167.216 -0.775 40 0 ABABHN Cn1cnc2c(c1=O)CNCC2 84249209 169056844 /nfs/dbraw/zinc/05/68/44/169056844.db2.gz UUIVAYQBXGWEOP-UHFFFAOYSA-N 0 3 165.196 -0.574 40 0 ABABHN Cn1nc(CN)c2c(N)n[nH]c21 95097567 169061829 /nfs/dbraw/zinc/06/18/29/169061829.db2.gz WIKWAPOYEDPFBJ-UHFFFAOYSA-N 0 3 166.188 -0.663 40 0 ABABHN Cn1ncc(CN)c1N 44249488 169062784 /nfs/dbraw/zinc/06/27/84/169062784.db2.gz KDWPBNLPCBKVJR-UHFFFAOYSA-N 0 3 126.163 -0.539 40 0 in-vitro ABABHN Cn1ncc2c(c1=O)CNCC2 95098024 169065448 /nfs/dbraw/zinc/06/54/48/169065448.db2.gz XFNCAYCVLIBMMB-UHFFFAOYSA-N 0 3 165.196 -0.574 40 0 ABABHN FC1CNCCNC1 95617052 169077472 /nfs/dbraw/zinc/07/74/72/169077472.db2.gz OLZWIACIXDAZQZ-UHFFFAOYSA-N 0 3 118.155 -0.483 40 0 ABABHN FC[C@@H]1CNCCN1 34304389 169078574 /nfs/dbraw/zinc/07/85/74/169078574.db2.gz ONUCCUGDWPXAJG-RXMQYKEDSA-N 0 3 118.155 -0.483 40 0 ABABHN FC[C@H]1CNCCN1 34304390 169079856 /nfs/dbraw/zinc/07/98/56/169079856.db2.gz ONUCCUGDWPXAJG-YFKPBYRVSA-N 0 3 118.155 -0.483 40 0 ABABHN NC(=[NH2+])Sc1c[nH]c(=O)[n-]c1=O 4775329 169138702 /nfs/dbraw/zinc/13/87/02/169138702.db2.gz XCLSLHVONHVDGT-UHFFFAOYSA-N 0 3 186.196 -0.951 40 0 ABABHN NC(N=O)NC1CC1 26379088 169143245 /nfs/dbraw/zinc/14/32/45/169143245.db2.gz IJMQWMFWLFIPIF-UHFFFAOYSA-N 0 3 115.136 -0.348 40 0 ABABHN NC(=O)C12CCN(CC1)CC2 34278565 169147432 /nfs/dbraw/zinc/14/74/32/169147432.db2.gz IJHIBDLDUXFQNB-UHFFFAOYSA-N 0 3 154.213 -0.042 40 0 ABABHN NC(=O)C1CCN(CCO)CC1 2568789 169148256 /nfs/dbraw/zinc/14/82/56/169148256.db2.gz HFAZHUOYHRQBBB-UHFFFAOYSA-N 0 3 172.228 -0.824 40 0 ABABHN NC(=O)CNC[C@@H]1CCCO1 20055530 169150445 /nfs/dbraw/zinc/15/04/45/169150445.db2.gz XKLPNZYLJDQZFY-LURJTMIESA-N 0 3 158.201 -0.760 40 0 ABABHN NC(=O)CNC[C@H]1CCCO1 20055532 169150497 /nfs/dbraw/zinc/15/04/97/169150497.db2.gz XKLPNZYLJDQZFY-ZCFIWIBFSA-N 0 3 158.201 -0.760 40 0 ABABHN NC(=O)[C@@H](N)C1CCCC1 50272516 169159107 /nfs/dbraw/zinc/15/91/07/169159107.db2.gz MGRAUSSJFGIFFO-LURJTMIESA-N 0 3 142.202 -0.011 40 0 ABABHN NC(=O)Nc1ncc2c(n1)CCNC2 20286068 169159727 /nfs/dbraw/zinc/15/97/27/169159727.db2.gz ZEFOAOICPGMFOL-UHFFFAOYSA-N 0 3 193.210 -0.387 40 0 ABABHN NC(=O)[C@@H](N)C1CCOCC1 52178799 169160001 /nfs/dbraw/zinc/16/00/01/169160001.db2.gz LSYHYRZLEVTRSL-LURJTMIESA-N 0 3 158.201 -0.774 40 0 ABABHN NC(=O)[C@H](N)C1CCOCC1 52178801 169162052 /nfs/dbraw/zinc/16/20/52/169162052.db2.gz LSYHYRZLEVTRSL-ZCFIWIBFSA-N 0 3 158.201 -0.774 40 0 ABABHN NC(=O)[C@H](N)C1CCCC1 50272517 169162597 /nfs/dbraw/zinc/16/25/97/169162597.db2.gz MGRAUSSJFGIFFO-ZCFIWIBFSA-N 0 3 142.202 -0.011 40 0 ABABHN NC(CO)(CO)c1ccccc1 1724678 169168046 /nfs/dbraw/zinc/16/80/46/169168046.db2.gz WVSJVXCMZDSAHS-UHFFFAOYSA-N 0 3 167.208 -0.175 40 0 ABABHN NC(CO)(CO)COc1ccccc1 75599782 169168172 /nfs/dbraw/zinc/16/81/72/169168172.db2.gz NFHIYIHOBSYQGP-UHFFFAOYSA-N 0 3 197.234 -0.253 40 0 ABABHN NCC(=O)NCc1cncs1 79422146 169175669 /nfs/dbraw/zinc/17/56/69/169175669.db2.gz WVWIJWPKFAOWMT-UHFFFAOYSA-N 0 3 171.225 -0.282 40 0 ABABHN NCC(=O)NCc1cnccn1 79422426 169175697 /nfs/dbraw/zinc/17/56/97/169175697.db2.gz LSLJEZXTPICCLZ-UHFFFAOYSA-N 0 3 166.184 -0.949 40 0 ABABHN NCCn1c(=O)[nH]c2cnccc21 72226593 169200002 /nfs/dbraw/zinc/20/00/02/169200002.db2.gz BLAOTIKFJIZGEZ-UHFFFAOYSA-N 0 3 178.195 -0.317 40 0 ABABHN NC[C@@H](C(N)=O)c1ccccn1 242687687 169201421 /nfs/dbraw/zinc/20/14/21/169201421.db2.gz UPXRDTWPHJTDMO-ZCFIWIBFSA-N 0 3 165.196 -0.391 40 0 ABABHN NCCn1nc2c(cc1=O)CCC2 95097580 169201476 /nfs/dbraw/zinc/20/14/76/169201476.db2.gz WUJAIAZSFRLGHL-UHFFFAOYSA-N 0 3 179.223 -0.309 40 0 ABABHN NCP(=O)(CN)CN 1871645 169201601 /nfs/dbraw/zinc/20/16/01/169201601.db2.gz FUHPGHHWZFACQK-UHFFFAOYSA-N 0 3 137.123 -0.902 40 0 ABABHN NCCn1cnc2nccnc2c1=O 96528075 169202045 /nfs/dbraw/zinc/20/20/45/169202045.db2.gz ZNTNHYMLFOKKTD-UHFFFAOYSA-N 0 3 191.194 -0.855 40 0 ABABHN NCCn1nc2c(cc1=O)COCC2 95097585 169202147 /nfs/dbraw/zinc/20/21/47/169202147.db2.gz YVCUAJQXNIJTPK-UHFFFAOYSA-N 0 3 195.222 -0.725 40 0 ABABHN NC[C@@H](F)CC[C@H]([NH3+])C(=O)[O-] 2560335 169202712 /nfs/dbraw/zinc/20/27/12/169202712.db2.gz HILHCIBEZCWKBD-WHFBIAKZSA-N 0 3 164.180 -0.525 40 0 in-vitro ABABHN NC[C@@H](F)CC[C@@H]([NH3+])C(=O)[O-] 4329346 169203294 /nfs/dbraw/zinc/20/32/94/169203294.db2.gz HILHCIBEZCWKBD-CRCLSJGQSA-N 0 3 164.180 -0.525 40 0 in-vitro ABABHN NC(=O)c1cc([C@H](O)C[NH3+])ccc1[O-] 34588568 169205657 /nfs/dbraw/zinc/20/56/57/169205657.db2.gz WOEISFSYHVAQTR-MRVPVSSYSA-N 0 3 196.206 -0.517 40 0 ABABHN NC[C@@H]1CCC[N@H+](CC(=O)[O-])C1 44531301 169208195 /nfs/dbraw/zinc/20/81/95/169208195.db2.gz CBPFIQPZFBEDKP-ZETCQYMHSA-N 0 3 172.228 -0.258 40 0 ABABHN NC[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 44531301 169208196 /nfs/dbraw/zinc/20/81/96/169208196.db2.gz CBPFIQPZFBEDKP-ZETCQYMHSA-N 0 3 172.228 -0.258 40 0 ABABHN NC[C@@H]1Nc2ccccc2[C@H](O)[C@H]1O 8653288 169210511 /nfs/dbraw/zinc/21/05/11/169210511.db2.gz MAHRZOLSQHXKSH-GUBZILKMSA-N 0 3 194.234 -0.166 40 0 ABABHN NC[C@@H]1Nc2ccccc2[C@@H](O)[C@H]1O 5594030 169210534 /nfs/dbraw/zinc/21/05/34/169210534.db2.gz MAHRZOLSQHXKSH-AEJSXWLSSA-N 0 3 194.234 -0.166 40 0 ABABHN NC[C@@H]1Nc2ccccc2[C@H](O)[C@@H]1O 1625008 169210684 /nfs/dbraw/zinc/21/06/84/169210684.db2.gz MAHRZOLSQHXKSH-LPEHRKFASA-N 0 3 194.234 -0.166 40 0 ABABHN NC[C@@H]1Nc2ccccc2[C@@H](O)[C@@H]1O 5594023 169210817 /nfs/dbraw/zinc/21/08/17/169210817.db2.gz MAHRZOLSQHXKSH-IVZWLZJFSA-N 0 3 194.234 -0.166 40 0 ABABHN NC[C@H](F)CC[C@@H]([NH3+])C(=O)[O-] 4329349 169210984 /nfs/dbraw/zinc/21/09/84/169210984.db2.gz HILHCIBEZCWKBD-RFZPGFLSSA-N 0 3 164.180 -0.525 40 0 in-vitro ABABHN NC[C@H](F)CC[C@H]([NH3+])C(=O)[O-] 4329348 169212066 /nfs/dbraw/zinc/21/20/66/169212066.db2.gz HILHCIBEZCWKBD-UHNVWZDZSA-N 0 3 164.180 -0.525 40 0 in-vitro ABABHN NC[C@H](C(N)=O)c1ccccn1 242687686 169212144 /nfs/dbraw/zinc/21/21/44/169212144.db2.gz UPXRDTWPHJTDMO-LURJTMIESA-N 0 3 165.196 -0.391 40 0 ABABHN NC(=O)c1cc([C@@H](O)C[NH3+])ccc1[O-] 34588569 169214154 /nfs/dbraw/zinc/21/41/54/169214154.db2.gz WOEISFSYHVAQTR-QMMMGPOBSA-N 0 3 196.206 -0.517 40 0 ABABHN NC[C@H]1CCC[N@H+](CC(=O)[O-])C1 44531299 169214780 /nfs/dbraw/zinc/21/47/80/169214780.db2.gz CBPFIQPZFBEDKP-SSDOTTSWSA-N 0 3 172.228 -0.258 40 0 ABABHN NC[C@H]1CCC[N@@H+](CC(=O)[O-])C1 44531299 169214782 /nfs/dbraw/zinc/21/47/82/169214782.db2.gz CBPFIQPZFBEDKP-SSDOTTSWSA-N 0 3 172.228 -0.258 40 0 ABABHN NCc1cc(=O)c(O)co1 25624090 169218363 /nfs/dbraw/zinc/21/83/63/169218363.db2.gz AULIQBZSRZXJJU-UHFFFAOYSA-N 0 3 141.126 -0.196 40 0 ABABHN NCc1c2c(c[nH]c1=O)CCN2 72226589 169219614 /nfs/dbraw/zinc/21/96/14/169219614.db2.gz CMVCVJYOJUYDRR-UHFFFAOYSA-N 0 3 165.196 -0.198 40 0 ABABHN NCc1ccc(C(N)=O)cn1 39064709 169222555 /nfs/dbraw/zinc/22/25/55/169222555.db2.gz FAXYPRPMUNHQLC-UHFFFAOYSA-N 0 3 151.169 -0.361 40 0 ABABHN NCc1cc[n+]([O-])cc1 1733253 169222924 /nfs/dbraw/zinc/22/29/24/169222924.db2.gz IRNVZFGBMLOIRV-UHFFFAOYSA-N 0 3 124.143 -0.221 40 0 ABABHN NCc1ccc(S(N)(=O)=O)nc1 70453872 169223154 /nfs/dbraw/zinc/22/31/54/169223154.db2.gz SKBSXDAOGNSTNE-UHFFFAOYSA-N 0 3 187.224 -0.812 40 0 ABABHN NCc1ccc2c(N)n[nH]c2n1 80641713 169223620 /nfs/dbraw/zinc/22/36/20/169223620.db2.gz NTRRYSOCLUVVKF-UHFFFAOYSA-N 0 3 163.184 -0.050 40 0 ABABHN NCc1cccc(CN)n1 34133771 169224245 /nfs/dbraw/zinc/22/42/45/169224245.db2.gz SCAKSBRUOMUBFL-UHFFFAOYSA-N 0 3 137.186 -0.001 40 0 ABABHN NCc1cn2nccnc2n1 82840175 169225214 /nfs/dbraw/zinc/22/52/14/169225214.db2.gz KBKPUUOUFJKPGY-UHFFFAOYSA-N 0 3 149.157 -0.417 40 0 ABABHN NCc1ccn2ncnc2n1 82840184 169225806 /nfs/dbraw/zinc/22/58/06/169225806.db2.gz JJMPFVFSCVTLCT-UHFFFAOYSA-N 0 3 149.157 -0.417 40 0 ABABHN NCc1cn2ncnc2cn1 82408641 169226238 /nfs/dbraw/zinc/22/62/38/169226238.db2.gz CEWPAVKXCYMEAG-UHFFFAOYSA-N 0 3 149.157 -0.417 40 0 ABABHN NCc1cn(C[C@@H]2CCCO2)nn1 50224553 169226253 /nfs/dbraw/zinc/22/62/53/169226253.db2.gz VNVLDCZIOFIQLE-QMMMGPOBSA-N 0 3 182.227 -0.084 40 0 ABABHN NCc1cn(C[C@H]2CCCO2)nn1 50224554 169226453 /nfs/dbraw/zinc/22/64/53/169226453.db2.gz VNVLDCZIOFIQLE-MRVPVSSYSA-N 0 3 182.227 -0.084 40 0 ABABHN NCc1cnc(N)nc1N 1868469 169226670 /nfs/dbraw/zinc/22/66/70/169226670.db2.gz GSCPVFNKSWRDMO-UHFFFAOYSA-N 0 3 139.162 -0.900 40 0 ABABHN NCc1cnc2c(N)n[nH]c2n1 95097564 169227208 /nfs/dbraw/zinc/22/72/08/169227208.db2.gz HQEAYKAVSBXOGW-UHFFFAOYSA-N 0 3 164.172 -0.606 40 0 ABABHN [NH3+]Cc1cnc[n-]c1=O 26471409 169227264 /nfs/dbraw/zinc/22/72/64/169227264.db2.gz FYZCBSUSOGQMHE-UHFFFAOYSA-N 0 3 125.131 -0.771 40 0 ABABHN NCc1cnc2[nH]nc(N)c2c1 79367135 169227874 /nfs/dbraw/zinc/22/78/74/169227874.db2.gz VEUUECPHCZZUPV-UHFFFAOYSA-N 0 3 163.184 -0.001 40 0 ABABHN NCc1nc2c([nH]1)CNCC2 212966347 169229893 /nfs/dbraw/zinc/22/98/93/169229893.db2.gz RXOWBFSLDWDVDW-UHFFFAOYSA-N 0 3 152.201 -0.486 40 0 ABABHN NCc1[nH]cnc1N 44248679 169230228 /nfs/dbraw/zinc/23/02/28/169230228.db2.gz YVJZPFHJIPJTDQ-UHFFFAOYSA-N 0 3 112.136 -0.549 40 0 ABABHN NCc1ncnc2n[nH]c(N)c12 95097566 169230825 /nfs/dbraw/zinc/23/08/25/169230825.db2.gz YFQKWIXRPWKECM-UHFFFAOYSA-N 0 3 164.172 -0.606 40 0 ABABHN NCc1ncnc2[nH]nc(N)c12 95097566 169230826 /nfs/dbraw/zinc/23/08/26/169230826.db2.gz YFQKWIXRPWKECM-UHFFFAOYSA-N 0 3 164.172 -0.606 40 0 ABABHN NCc1ncnc2[nH]cnc12 45166773 169231112 /nfs/dbraw/zinc/23/11/12/169231112.db2.gz FELHYNZKVDMRSU-UHFFFAOYSA-N 0 3 149.157 -0.188 40 0 ABABHN NCc1nccnc1CN 44250104 169231294 /nfs/dbraw/zinc/23/12/94/169231294.db2.gz FTTWVEGNDHOQMZ-UHFFFAOYSA-N 0 3 138.174 -0.606 40 0 ABABHN NNCCN1CCCC1 19167581 169237130 /nfs/dbraw/zinc/23/71/30/169237130.db2.gz DJEMQIFUWPFPIR-UHFFFAOYSA-N 0 3 129.207 -0.455 40 0 ABABHN NNc1ccc(-n2ccnc2)nn1 26438491 169238019 /nfs/dbraw/zinc/23/80/19/169238019.db2.gz GDVYDAPJXCTBIW-UHFFFAOYSA-N 0 3 176.183 -0.052 40 0 in-vitro ABABHN NS(=O)(=O)c1ccc2c(c1)CNC2 68590077 169240731 /nfs/dbraw/zinc/24/07/31/169240731.db2.gz YHTYHTVTDQHXMQ-UHFFFAOYSA-N 0 3 198.247 -0.063 40 0 in-vitro ABABHN N[C@@H](Cc1ccc(O)cc1)C(O)O 59869516 169248005 /nfs/dbraw/zinc/24/80/05/169248005.db2.gz APPGMLFFWAMCJO-QMMMGPOBSA-N 0 3 183.207 -0.427 40 0 in-vitro ABABHN N[C@@H]1CC(=O)N(CC2CC2)C1 35679588 169250229 /nfs/dbraw/zinc/25/02/29/169250229.db2.gz KADAXXDQRQUQJH-SSDOTTSWSA-N 0 3 154.213 -0.044 40 0 ABABHN N[C@@H]1CC(=O)N(C[C@@H]2CCCO2)C1 20274994 169250419 /nfs/dbraw/zinc/25/04/19/169250419.db2.gz QSPCVZTTZMXNIC-SFYZADRCSA-N 0 3 184.239 -0.275 40 0 ABABHN N[C@@H]1CC(=O)N(C[C@H]2CCCO2)C1 20274998 169250996 /nfs/dbraw/zinc/25/09/96/169250996.db2.gz QSPCVZTTZMXNIC-HTQZYQBOSA-N 0 3 184.239 -0.275 40 0 ABABHN N[C@@H]1C[C@H]2CCN1C2 83325334 169259134 /nfs/dbraw/zinc/25/91/34/169259134.db2.gz PHRMVXLYQUAOER-RITPCOANSA-N 0 3 112.176 -0.003 40 0 ABABHN N[C@@H]1[C@@H]2CN3CC[C@H](O2)[C@@H]13 106588493 169260914 /nfs/dbraw/zinc/26/09/14/169260914.db2.gz SOFXQTNEGHNRMN-YTLHQDLWSA-N 0 3 140.186 -0.831 40 0 ABABHN N[C@@H]1[C@@H]2CN3CC[C@@H](O2)[C@@H]13 19363346 169261037 /nfs/dbraw/zinc/26/10/37/169261037.db2.gz SOFXQTNEGHNRMN-UCROKIRRSA-N 0 3 140.186 -0.831 40 0 biogenic ABABHN N[C@H]1CC(=O)N(CC2CC2)C1 35679589 169270812 /nfs/dbraw/zinc/27/08/12/169270812.db2.gz KADAXXDQRQUQJH-ZETCQYMHSA-N 0 3 154.213 -0.044 40 0 ABABHN N[C@H]1CC(=O)N(C[C@H]2CCCO2)C1 20274996 169271080 /nfs/dbraw/zinc/27/10/80/169271080.db2.gz QSPCVZTTZMXNIC-JGVFFNPUSA-N 0 3 184.239 -0.275 40 0 ABABHN N[C@H]1CC(=O)N(C[C@@H]2CCCO2)C1 20274992 169271307 /nfs/dbraw/zinc/27/13/07/169271307.db2.gz QSPCVZTTZMXNIC-YUMQZZPRSA-N 0 3 184.239 -0.275 40 0 ABABHN N[C@H]1[C@@H]2CN3CC[C@@H](O2)[C@@H]13 19365214 169280445 /nfs/dbraw/zinc/28/04/45/169280445.db2.gz SOFXQTNEGHNRMN-BWBBJGPYSA-N 0 3 140.186 -0.831 40 0 ABABHN Nc1n[nH]c2c1CCNC2 19927109 169303387 /nfs/dbraw/zinc/30/33/87/169303387.db2.gz AKJPYSFHVDOBSG-UHFFFAOYSA-N 0 3 138.174 -0.362 40 0 ABABHN Nc1ncc(CNCCO)cn1 62717353 169307620 /nfs/dbraw/zinc/30/76/20/169307620.db2.gz PNGAYIQJQWOPBM-UHFFFAOYSA-N 0 3 168.200 -0.859 40 0 ABABHN Nc1nc(CO)c[nH]1 72190656 169307717 /nfs/dbraw/zinc/30/77/17/169307717.db2.gz BSPMWFRGZQDRIU-UHFFFAOYSA-N 0 3 113.120 -0.516 40 0 ABABHN Nc1ncc(CNCCCO)cn1 62717411 169307987 /nfs/dbraw/zinc/30/79/87/169307987.db2.gz JREOYAWJMKPPOS-UHFFFAOYSA-N 0 3 182.227 -0.469 40 0 ABABHN Nc1ncc(CNCCCCO)cn1 62717412 169308238 /nfs/dbraw/zinc/30/82/38/169308238.db2.gz SEHLNPWYDLIEMN-UHFFFAOYSA-N 0 3 196.254 -0.079 40 0 ABABHN Nc1nccn1N 34499538 169309530 /nfs/dbraw/zinc/30/95/30/169309530.db2.gz IGABGCQXXYNDCA-UHFFFAOYSA-N 0 3 98.109 -0.821 40 0 ABABHN Nc1n[nH]c(N)c2ncnc1-2 6057084 169310746 /nfs/dbraw/zinc/31/07/46/169310746.db2.gz UMLCZSAOYUCVKU-UHFFFAOYSA-N 0 3 150.145 -0.483 40 0 in-vitro ABABHN O=C(CN1CCNCC1)N1CCC1 36946242 169320524 /nfs/dbraw/zinc/32/05/24/169320524.db2.gz XYGDIALBNIKJBP-UHFFFAOYSA-N 0 3 183.255 -0.876 40 0 ABABHN O=C(CNC1CC1)N1CCOCC1 19817264 169320597 /nfs/dbraw/zinc/32/05/97/169320597.db2.gz SXIUZZOFPNFXMZ-UHFFFAOYSA-N 0 3 184.239 -0.403 40 0 ABABHN O=C(NC[C@@H]1CNCCO1)C1CC1 36285452 169330100 /nfs/dbraw/zinc/33/01/00/169330100.db2.gz SGUDGSDWJBEDKU-QMMMGPOBSA-N 0 3 184.239 -0.499 40 0 ABABHN O=C(NC[C@H]1CNCCO1)C1CC1 36285455 169330564 /nfs/dbraw/zinc/33/05/64/169330564.db2.gz SGUDGSDWJBEDKU-MRVPVSSYSA-N 0 3 184.239 -0.499 40 0 ABABHN O=C([C@@H]1CNCCOC1)N1CCCC1 205706050 169361500 /nfs/dbraw/zinc/36/15/00/169361500.db2.gz GXPNCVDIMTWKQR-SECBINFHSA-N 0 3 198.266 -0.155 40 0 ABABHN O=C([C@H]1CNCCOC1)N1CCCC1 205706065 169362576 /nfs/dbraw/zinc/36/25/76/169362576.db2.gz GXPNCVDIMTWKQR-VIFPVBQESA-N 0 3 198.266 -0.155 40 0 ABABHN O=C(c1ccn[nH]1)N1CCNCC1 59926741 169363014 /nfs/dbraw/zinc/36/30/14/169363014.db2.gz KMDHKFWEYSQNFR-UHFFFAOYSA-N 0 3 180.211 -0.545 40 0 ABABHN O=C1NCCC[C@@H]1N1CCC[C@@H](O)C1 336554268 169384837 /nfs/dbraw/zinc/38/48/37/169384837.db2.gz LVVKQPCWAOFRDL-BDAKNGLRSA-N 0 3 198.266 -0.278 40 0 ABABHN O=C1NCCC[C@@H]1N1CCC[C@H](O)C1 335539933 169385346 /nfs/dbraw/zinc/38/53/46/169385346.db2.gz LVVKQPCWAOFRDL-IUCAKERBSA-N 0 3 198.266 -0.278 40 0 ABABHN O=C1NCCC[C@H]1N1CCC[C@@H](O)C1 336554269 169386253 /nfs/dbraw/zinc/38/62/53/169386253.db2.gz LVVKQPCWAOFRDL-RKDXNWHRSA-N 0 3 198.266 -0.278 40 0 ABABHN O=C1NCCC[C@H]1N1CCC[C@H](O)C1 335539932 169386654 /nfs/dbraw/zinc/38/66/54/169386654.db2.gz LVVKQPCWAOFRDL-DTWKUNHWSA-N 0 3 198.266 -0.278 40 0 ABABHN O=C1NC[C@@H]2CNC[C@]12F 238551591 169387184 /nfs/dbraw/zinc/38/71/84/169387184.db2.gz VFPFMHAVOJSTHX-UJURSFKZSA-N 0 3 144.149 -0.956 40 0 ABABHN O=C1[C@@H]2CNC[C@H]1OC2 95743210 169392846 /nfs/dbraw/zinc/39/28/46/169392846.db2.gz DLEQUIVTNNWTMT-RFZPGFLSSA-N 0 3 127.143 -0.826 40 0 ABABHN O=C1[C@H]2CNC[C@@H]1OC2 95743211 169393578 /nfs/dbraw/zinc/39/35/78/169393578.db2.gz DLEQUIVTNNWTMT-WHFBIAKZSA-N 0 3 127.143 -0.826 40 0 ABABHN O=S1(=O)CC[C@]12CCCNC2 306145734 169412388 /nfs/dbraw/zinc/41/23/88/169412388.db2.gz OUTALODBBAVTLL-ZETCQYMHSA-N 0 3 175.253 -0.073 40 0 ABABHN O=c1ccn2c(c1)CNCC2 223723326 169420594 /nfs/dbraw/zinc/42/05/94/169420594.db2.gz LTLDPAZDKAAFES-UHFFFAOYSA-N 0 3 150.181 -0.049 40 0 ABABHN O=c1cc(O[C@@H]2CC[NH2+]C2)nc[n-]1 79439589 169456021 /nfs/dbraw/zinc/45/60/21/169456021.db2.gz CSVPLSKCFUNTIQ-ZCFIWIBFSA-N 0 3 181.195 -0.077 40 0 ABABHN OCCSC1=NCCN1 1701404 171001504 /nfs/dbraw/zinc/00/15/04/171001504.db2.gz DCCQSMRHUGKVAT-UHFFFAOYSA-N 0 3 146.215 -0.329 40 0 ABABHN [O-][n+]1c[nH]c(=NO)c2nc[nH]c21 8628643 171022307 /nfs/dbraw/zinc/02/23/07/171022307.db2.gz BOIGWLWXQNRWGD-UHFFFAOYSA-N 0 3 167.128 -0.608 40 0 ABABHN Cn1nccc1CNCCO 12398059 171025815 /nfs/dbraw/zinc/02/58/15/171025815.db2.gz UVNSKDVZXLAJEH-UHFFFAOYSA-N 0 3 155.201 -0.498 40 0 ABABHN O=c1ncc2c([nH]1)CNC2 18531319 171032888 /nfs/dbraw/zinc/03/28/88/171032888.db2.gz WXXTWSZZANQEGO-UHFFFAOYSA-N 0 3 137.142 -0.627 40 0 ABABHN C1CNCNC1 19318732 171033523 /nfs/dbraw/zinc/03/35/23/171033523.db2.gz DKYBVKMIZODYKL-UHFFFAOYSA-N 0 3 86.138 -0.473 40 0 ABABHN O=c1[nH]ncc2c1CNCC2 24624631 171044529 /nfs/dbraw/zinc/04/45/29/171044529.db2.gz MCBKUGZKABHAKP-UHFFFAOYSA-N 0 3 151.169 -0.172 40 0 ABABHN OC[C@@H]1CSCN1 31749868 171048540 /nfs/dbraw/zinc/04/85/40/171048540.db2.gz PNWWDRJAZASPST-SCSAIBSYSA-N 0 3 119.189 -0.359 40 0 ABABHN OC[C@H]1CSCN1 31749872 171049310 /nfs/dbraw/zinc/04/93/10/171049310.db2.gz PNWWDRJAZASPST-BYPYZUCNSA-N 0 3 119.189 -0.359 40 0 ABABHN CN1CCOC[C@@H](N)C1 32914879 171050554 /nfs/dbraw/zinc/05/05/54/171050554.db2.gz LHDGPYWEWPDORQ-LURJTMIESA-N 0 3 130.191 -0.724 40 0 ABABHN c1cnc([C@H]2CNCCN2)nc1 33611412 171051416 /nfs/dbraw/zinc/05/14/16/171051416.db2.gz GKEDZBGZXKTTDZ-SSDOTTSWSA-N 0 3 164.212 -0.290 40 0 ABABHN COC(=O)[C@@H]1CCNCC1=O 39088056 171074283 /nfs/dbraw/zinc/07/42/83/171074283.db2.gz YFKSAOBUUKYFON-RXMQYKEDSA-N 0 3 157.169 -0.662 40 0 in-vitro ABABHN COC(=O)C1=C(O)CNCC1 39088056 171074284 /nfs/dbraw/zinc/07/42/84/171074284.db2.gz YFKSAOBUUKYFON-RXMQYKEDSA-N 0 3 157.169 -0.662 40 0 in-vitro ABABHN COC(=O)[C@H]1CCNCC1=O 39088057 171074439 /nfs/dbraw/zinc/07/44/39/171074439.db2.gz YFKSAOBUUKYFON-YFKPBYRVSA-N 0 3 157.169 -0.662 40 0 in-vitro ABABHN COC(=O)C1=C(O)CNCC1 39088057 171074441 /nfs/dbraw/zinc/07/44/41/171074441.db2.gz YFKSAOBUUKYFON-YFKPBYRVSA-N 0 3 157.169 -0.662 40 0 in-vitro ABABHN O=C1N=CN=C2CCNC[C@@H]12 39698262 171079859 /nfs/dbraw/zinc/07/98/59/171079859.db2.gz PFGPURJEHRHMJB-RXMQYKEDSA-N 0 3 151.169 -0.395 40 0 ABABHN O=C1N=CN=C2CCNC[C@H]12 39698263 171079865 /nfs/dbraw/zinc/07/98/65/171079865.db2.gz PFGPURJEHRHMJB-YFKPBYRVSA-N 0 3 151.169 -0.395 40 0 ABABHN CC(C)N(C(=O)CN)[C@@H]1CCN(C)C1 79406928 171080610 /nfs/dbraw/zinc/08/06/10/171080610.db2.gz KEIUFNACHLTDGI-SECBINFHSA-N 0 3 199.298 -0.114 40 0 ABABHN CC(C)N(C(=O)CN)[C@H]1CCN(C)C1 79406933 171080826 /nfs/dbraw/zinc/08/08/26/171080826.db2.gz KEIUFNACHLTDGI-VIFPVBQESA-N 0 3 199.298 -0.114 40 0 ABABHN CN1CCCC[C@H]1CNC(=O)CN 44564429 171090254 /nfs/dbraw/zinc/09/02/54/171090254.db2.gz KCETWWZJNKIMQV-QMMMGPOBSA-N 0 3 185.271 -0.454 40 0 ABABHN CCOC(=O)C[C@@H](N)CO 44463565 171090367 /nfs/dbraw/zinc/09/03/67/171090367.db2.gz IGFMYVDZSXYRGX-RXMQYKEDSA-N 0 3 147.174 -0.741 40 0 in-vitro ABABHN CN1CCCC[C@@H]1CNC(=O)CN 44564428 171090779 /nfs/dbraw/zinc/09/07/79/171090779.db2.gz KCETWWZJNKIMQV-MRVPVSSYSA-N 0 3 185.271 -0.454 40 0 ABABHN CN1CCC[C@@H](N(C)C(=O)CN)C1 53245656 171098804 /nfs/dbraw/zinc/09/88/04/171098804.db2.gz QCRANTOJYDJPSE-MRVPVSSYSA-N 0 3 185.271 -0.502 40 0 ABABHN CN1CCC(N(C)C(=O)CN)CC1 55368219 171100202 /nfs/dbraw/zinc/10/02/02/171100202.db2.gz PRMUGHFRRWWQQW-UHFFFAOYSA-N 0 3 185.271 -0.502 40 0 ABABHN c1cnc(OC2CNC2)cn1 62810049 171103463 /nfs/dbraw/zinc/10/34/63/171103463.db2.gz GNPOUHBTAAICIH-UHFFFAOYSA-N 0 3 151.169 -0.173 40 0 ABABHN O=c1c2c(nc3n1CCC3)CCNC2 75580190 171114590 /nfs/dbraw/zinc/11/45/90/171114590.db2.gz HJFOWYOOAIRIAZ-UHFFFAOYSA-N 0 3 191.234 -0.165 40 0 ABABHN Cn1nccc1C(=N)NO 75848313 171115113 /nfs/dbraw/zinc/11/51/13/171115113.db2.gz FUXAUHUFEFFTLY-UHFFFAOYSA-N 0 3 140.146 -0.276 40 0 ABABHN CN1CCc2[nH]c(=O)c(N)cc2C1 82521233 171123092 /nfs/dbraw/zinc/12/30/92/171123092.db2.gz GNVAAVDWWKECLQ-UHFFFAOYSA-N 0 3 179.223 -0.055 40 0 ABABHN CN1CCc2c(cc(N)c(=O)n2C)C1 82521234 171123269 /nfs/dbraw/zinc/12/32/69/171123269.db2.gz ORNOACCELAEWQN-UHFFFAOYSA-N 0 3 193.250 -0.045 40 0 ABABHN CN(C)CCOc1ncncc1N 86926706 171133211 /nfs/dbraw/zinc/13/32/11/171133211.db2.gz JKXTWENPPZFHOT-UHFFFAOYSA-N 0 3 182.227 -0.001 40 0 ABABHN O=S1(=O)CC[C@@H](CF)C12CNC2 91305403 171134301 /nfs/dbraw/zinc/13/43/01/171134301.db2.gz JUNQYQYRTYSPFW-LURJTMIESA-N 0 3 193.243 -0.267 40 0 ABABHN O=c1[n-]c(=O)c2c([nH]1)CC[NH2+]CC2 95619004 171136849 /nfs/dbraw/zinc/13/68/49/171136849.db2.gz YIUIIARJTRSICI-UHFFFAOYSA-N 0 3 181.195 -0.424 40 0 ABABHN CCN1C(=O)CN=C1N1CCNCC1 96517162 171141527 /nfs/dbraw/zinc/14/15/27/171141527.db2.gz NUOHCIFECKKSHG-UHFFFAOYSA-N 0 3 196.254 -0.890 40 0 ABABHN NC12COC(OC1)OC2 98177439 171142691 /nfs/dbraw/zinc/14/26/91/171142691.db2.gz ATCXLDISUYBETR-UHFFFAOYSA-N 0 3 131.131 -0.956 40 0 ABABHN CCOC(=O)C[C@@H](O)CN(C)C 2042471 171163864 /nfs/dbraw/zinc/16/38/64/171163864.db2.gz IWWLGURRMLSOCK-SSDOTTSWSA-N 0 3 175.228 -0.138 40 0 ABABHN C[C@@H]1CNC(=O)[C@@H](N)C1 201938556 171173649 /nfs/dbraw/zinc/17/36/49/171173649.db2.gz DHOZDZPVQUOTLE-WHFBIAKZSA-N 0 3 128.175 -0.530 40 0 ABABHN C[C@H]1CNC(=O)[C@@H](N)C1 201938528 171174010 /nfs/dbraw/zinc/17/40/10/171174010.db2.gz DHOZDZPVQUOTLE-UHNVWZDZSA-N 0 3 128.175 -0.530 40 0 ABABHN C[C@@H]1CNC(=O)[C@H](N)C1 213685489 171179659 /nfs/dbraw/zinc/17/96/59/171179659.db2.gz DHOZDZPVQUOTLE-CRCLSJGQSA-N 0 3 128.175 -0.530 40 0 ABABHN O=S1(=O)CCCCC12CNC2 306145795 171190833 /nfs/dbraw/zinc/19/08/33/171190833.db2.gz QIKNLXYSGJHTLE-UHFFFAOYSA-N 0 3 175.253 -0.073 40 0 ABABHN O=S1(=O)CCCC12CNC2 306145653 171191095 /nfs/dbraw/zinc/19/10/95/171191095.db2.gz LYPKOHRRGONAEQ-UHFFFAOYSA-N 0 3 161.226 -0.463 40 0 ABABHN O=S1(=O)CC[C@@]12CCCNC2 306145733 171191128 /nfs/dbraw/zinc/19/11/28/171191128.db2.gz OUTALODBBAVTLL-SSDOTTSWSA-N 0 3 175.253 -0.073 40 0 ABABHN O=S1(=O)CC2(CCCN2)C1 306145839 171191320 /nfs/dbraw/zinc/19/13/20/171191320.db2.gz RXKFDNIYPLTPCS-UHFFFAOYSA-N 0 3 161.226 -0.463 40 0 ABABHN NCC1=CCS(=O)(=O)C1 794409 171196992 /nfs/dbraw/zinc/19/69/92/171196992.db2.gz QEZKQIWUIGYHPP-UHFFFAOYSA-N 0 3 147.199 -0.700 40 0 ABABHN NCC1(F)CNC1 261508684 171220253 /nfs/dbraw/zinc/22/02/53/171220253.db2.gz VVTQBFXXUVPCHK-UHFFFAOYSA-N 0 3 104.128 -0.743 40 0 ABABHN c1cnc([C@@H]2CNCCN2)nc1 33611413 171225405 /nfs/dbraw/zinc/22/54/05/171225405.db2.gz GKEDZBGZXKTTDZ-ZETCQYMHSA-N 0 3 164.212 -0.290 40 0 ABABHN Cc1cc(=O)[n-]c(C2C[NH2+]C2)n1 212213287 344380004 /nfs/dbraw/zinc/38/00/04/344380004.db2.gz BTPSWRWKBYNPHJ-UHFFFAOYSA-N 0 3 165.196 -0.235 40 0 ABABHN CCC(=O)[C@@H]1NCC[C@@H]1O 215760587 344391876 /nfs/dbraw/zinc/39/18/76/344391876.db2.gz SHXZNJHBWOLGKN-BQBZGAKWSA-N 0 3 143.186 -0.312 40 0 ABABHN CNC(=O)[C@H](N)CC1CC1 218100738 344409916 /nfs/dbraw/zinc/40/99/16/344409916.db2.gz RHODRRXGPYFXPU-ZCFIWIBFSA-N 0 3 142.202 -0.140 40 0 ABABHN CCCNC(=O)CC1(O)CNC1 218852533 344417494 /nfs/dbraw/zinc/41/74/94/344417494.db2.gz BVSGWQNVNXTRLF-UHFFFAOYSA-N 0 3 172.228 -0.763 40 0 ABABHN CN1CC(C)(C)[C@H](N)C1=O 238329839 344801517 /nfs/dbraw/zinc/80/15/17/344801517.db2.gz WUUHROTVELGTAY-RXMQYKEDSA-N 0 3 142.202 -0.188 40 0 ABABHN CN1CCC[C@@H](NC(=O)CN)C1 40673654 207352485 /nfs/dbraw/zinc/35/24/85/207352485.db2.gz FSBQYAGIMCIMET-SSDOTTSWSA-N 0 3 171.244 -0.845 40 0 ABABHN Cc1cn2nc(CN)cc2c(=O)[nH]1 409424376 346681849 /nfs/dbraw/zinc/68/18/49/346681849.db2.gz ZGEXTECVGGOVAI-UHFFFAOYSA-N 0 3 178.195 -0.210 40 0 ABABHN CNC(=O)[C@H](CN)c1ccccn1 252515482 325635799 /nfs/dbraw/zinc/63/57/99/325635799.db2.gz KJXZWGCNNZFHGT-SSDOTTSWSA-N 0 3 179.223 -0.130 40 0 ABABHN NCc1occc(=O)c1O 104642031 325617845 /nfs/dbraw/zinc/61/78/45/325617845.db2.gz NIOMDYLINGTIQQ-UHFFFAOYSA-N 0 3 141.126 -0.196 40 0 ABABHN CNC(=O)[C@@H](CN)c1cccnc1 252516969 325636253 /nfs/dbraw/zinc/63/62/53/325636253.db2.gz YMFRWOLUSVBJPD-QMMMGPOBSA-N 0 3 179.223 -0.130 40 0 ABABHN Cc1nc(N)nc(N)c1N 399471 342937821 /nfs/dbraw/zinc/93/78/21/342937821.db2.gz GINHVLFFEKVWNG-UHFFFAOYSA-N 0 3 139.162 -0.468 40 0 ABABHN CN(C)CCN(C=O)CCN(C)C 1577507 342948837 /nfs/dbraw/zinc/94/88/37/342948837.db2.gz DSEDGPNNFMOKOK-UHFFFAOYSA-N 0 3 187.287 -0.432 40 0 ABABHN C[C@H](N)C(=N)NO 1585050 342949354 /nfs/dbraw/zinc/94/93/54/342949354.db2.gz MNXGWKHGKABNQN-REOHCLBHSA-N 0 3 103.125 -0.710 40 0 in-vitro ABABHN C[C@H]1CN[C@H](C)CN1C=O 1631069 342953128 /nfs/dbraw/zinc/95/31/28/342953128.db2.gz SRDWJJXSQNOJLZ-RQJHMYQMSA-N 0 3 142.202 -0.175 40 0 ABABHN CN(C)CCNC=O 1688176 342958716 /nfs/dbraw/zinc/95/87/16/342958716.db2.gz LUYKQNSSAITKCU-UHFFFAOYSA-N 0 3 116.164 -0.706 40 0 ABABHN CN(C)CCNC(=O)N(C)C 1697682 342960021 /nfs/dbraw/zinc/96/00/21/342960021.db2.gz WXJDNDUGLZRLMH-UHFFFAOYSA-N 0 3 159.233 -0.181 40 0 ABABHN CC1(C)CC(C(N)=O)C(=O)O1 1701114 342960264 /nfs/dbraw/zinc/96/02/64/342960264.db2.gz IWOHMLLMKNNZJD-BYPYZUCNSA-N 0 3 157.169 -0.187 40 0 ABABHN CC(C)Nc1nc(N)nc(N)n1 1869704 342965600 /nfs/dbraw/zinc/96/56/00/342965600.db2.gz UWLXDYQURAUVAJ-UHFFFAOYSA-N 0 3 168.204 -0.144 40 0 ABABHN CN(C)c1ccc(NN)nn1 2585641 342979236 /nfs/dbraw/zinc/97/92/36/342979236.db2.gz AUMDUHDIFCDVGW-UHFFFAOYSA-N 0 3 153.189 -0.172 40 0 ABABHN Cc1nc(N)[n-]c(=O)c1CCCC[NH3+] 4771785 342995398 /nfs/dbraw/zinc/99/53/98/342995398.db2.gz FYPHDDJRGLGMML-UHFFFAOYSA-N 0 3 196.254 -0.058 40 0 ABABHN CN(C)C(=O)CNC[C@H]1CCCO1 4969136 342997306 /nfs/dbraw/zinc/99/73/06/342997306.db2.gz OPAVQQHEWHLSCO-MRVPVSSYSA-N 0 3 186.255 -0.157 40 0 ABABHN CN(C)C(=O)CNC[C@@H]1CCCO1 4969135 342997345 /nfs/dbraw/zinc/99/73/45/342997345.db2.gz OPAVQQHEWHLSCO-QMMMGPOBSA-N 0 3 186.255 -0.157 40 0 ABABHN CC1(C)CC(C(N)=O)C(=O)O1 4990953 342997896 /nfs/dbraw/zinc/99/78/96/342997896.db2.gz IWOHMLLMKNNZJD-SCSAIBSYSA-N 0 3 157.169 -0.187 40 0 ABABHN C[C@H]1C[C@@H](N(C)C)[C@H](O)[C@H](O)O1 5028751 342998239 /nfs/dbraw/zinc/99/82/39/342998239.db2.gz ZOYWWAGVGBSJDL-FKSUSPILSA-N 0 3 175.228 -0.595 40 0 ABABHN C[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](O)O1 5028749 342998290 /nfs/dbraw/zinc/99/82/90/342998290.db2.gz ZOYWWAGVGBSJDL-DKXJUACHSA-N 0 3 175.228 -0.595 40 0 ABABHN CC1=NN(C(=N)N)[C@@](C)(O)C1 5296629 343000690 /nfs/dbraw/zinc/00/06/90/343000690.db2.gz CQOLDVAEQAJWNS-LURJTMIESA-N 0 3 156.189 -0.330 40 0 ABABHN CC1=NN(C(=N)N)[C@](C)(O)C1 5296658 343000732 /nfs/dbraw/zinc/00/07/32/343000732.db2.gz CQOLDVAEQAJWNS-ZCFIWIBFSA-N 0 3 156.189 -0.330 40 0 ABABHN Cc1nc(N)c(C[NH2+]CCO)c(=O)[n-]1 5322770 343001203 /nfs/dbraw/zinc/00/12/03/343001203.db2.gz YLRPREJOERSBMQ-UHFFFAOYSA-N 0 3 198.226 -0.845 40 0 ABABHN Cc1nc(N)c(CNCCO)c(=O)[nH]1 5322770 343001204 /nfs/dbraw/zinc/00/12/04/343001204.db2.gz YLRPREJOERSBMQ-UHFFFAOYSA-N 0 3 198.226 -0.845 40 0 ABABHN CC1=NN(C(=N)N)[C@@](C)(O)[C@@H]1C 5515714 343004274 /nfs/dbraw/zinc/00/42/74/343004274.db2.gz SBKBVWVCGFAWFB-FBCQKBJTSA-N 0 3 170.216 -0.084 40 0 ABABHN CC1=NN(C(=N)N)[C@](C)(O)[C@H]1C 5533010 343004616 /nfs/dbraw/zinc/00/46/16/343004616.db2.gz SBKBVWVCGFAWFB-MHTLYPKNSA-N 0 3 170.216 -0.084 40 0 ABABHN CC1=NN(C(=N)N)[C@@](C)(O)[C@H]1C 5533003 343004761 /nfs/dbraw/zinc/00/47/61/343004761.db2.gz SBKBVWVCGFAWFB-FFWSUHOLSA-N 0 3 170.216 -0.084 40 0 ABABHN CC1(C)C(=N)NC(=N)N1O 5761994 343007937 /nfs/dbraw/zinc/00/79/37/343007937.db2.gz HJRJQOBNJNVLAT-UHFFFAOYSA-N 0 3 142.162 -0.238 40 0 ABABHN CN(C)CCc1nc(N)nc(N)n1 6451644 343014717 /nfs/dbraw/zinc/01/47/17/343014717.db2.gz XRVIVHCQOCDUFR-UHFFFAOYSA-N 0 3 182.231 -0.860 40 0 ABABHN Cc1ncnc(NN)c1N 8615123 343019090 /nfs/dbraw/zinc/01/90/90/343019090.db2.gz LPHHNZCWPXYZKP-UHFFFAOYSA-N 0 3 139.162 -0.347 40 0 ABABHN Cc1nn(C)cc1CNCCO 12398141 343030055 /nfs/dbraw/zinc/03/00/55/343030055.db2.gz CFDGROWLUSLKOB-UHFFFAOYSA-N 0 3 169.228 -0.190 40 0 ABABHN CN1CC[C@@H]1N 19331287 343053223 /nfs/dbraw/zinc/05/32/23/343053223.db2.gz AJQYREJPDSNZNH-SCSAIBSYSA-N 0 3 86.138 -0.393 40 0 ABABHN CN1CC[C@H]1N 19331291 343053411 /nfs/dbraw/zinc/05/34/11/343053411.db2.gz AJQYREJPDSNZNH-BYPYZUCNSA-N 0 3 86.138 -0.393 40 0 ABABHN CCCCOC(=O)[C@@H](N)CN 19364948 343053547 /nfs/dbraw/zinc/05/35/47/343053547.db2.gz WLGMSMYXTBEVNP-LURJTMIESA-N 0 3 160.217 -0.384 40 0 ABABHN CN1CCN(C(=O)CNC2CC2)CC1 19817274 343061251 /nfs/dbraw/zinc/06/12/51/343061251.db2.gz GQPHSGZTTHKIRN-UHFFFAOYSA-N 0 3 197.282 -0.488 40 0 ABABHN C[C@H](NC1CC1)C(=O)N1CCOCC1 20299960 343071435 /nfs/dbraw/zinc/07/14/35/343071435.db2.gz BJQNKBGVOIRCBW-QMMMGPOBSA-N 0 3 198.266 -0.014 40 0 ABABHN CCCCOC(=O)[C@H](N)CN 22039736 343078237 /nfs/dbraw/zinc/07/82/37/343078237.db2.gz WLGMSMYXTBEVNP-ZCFIWIBFSA-N 0 3 160.217 -0.384 40 0 ABABHN O=C1NC[C@@H]2CCCN[C@H]12 25877848 343086758 /nfs/dbraw/zinc/08/67/58/343086758.db2.gz SDQQLCCHEDEMFF-WDSKDSINSA-N 0 3 140.186 -0.516 40 0 ABABHN O=C1NC[C@H]2CCCN[C@@H]12 25877860 343087260 /nfs/dbraw/zinc/08/72/60/343087260.db2.gz SDQQLCCHEDEMFF-PHDIDXHHSA-N 0 3 140.186 -0.516 40 0 ABABHN O=C1NC[C@H]2CCCN[C@H]12 25877852 343087407 /nfs/dbraw/zinc/08/74/07/343087407.db2.gz SDQQLCCHEDEMFF-RITPCOANSA-N 0 3 140.186 -0.516 40 0 ABABHN O=C1NC[C@@H]2CCCN[C@@H]12 25877856 343087540 /nfs/dbraw/zinc/08/75/40/343087540.db2.gz SDQQLCCHEDEMFF-NTSWFWBYSA-N 0 3 140.186 -0.516 40 0 ABABHN Cc1ncc(C[NH3+])c(=O)[n-]1 26471307 343088443 /nfs/dbraw/zinc/08/84/43/343088443.db2.gz PSTACWJBJZYESW-UHFFFAOYSA-N 0 3 139.158 -0.463 40 0 in-vitro ABABHN Cc1cc(NCCO)nc(N)n1 28629433 343092433 /nfs/dbraw/zinc/09/24/33/343092433.db2.gz XEJDICJIOJBWQI-UHFFFAOYSA-N 0 3 168.200 -0.229 40 0 ABABHN C[C@H](C(N)=O)N1CCCC1 32016233 343097235 /nfs/dbraw/zinc/09/72/35/343097235.db2.gz CXZRFZVFEBSZLQ-ZCFIWIBFSA-N 0 3 142.202 -0.044 40 0 ABABHN CN1CCOC[C@H](N)C1 32914881 343103747 /nfs/dbraw/zinc/10/37/47/343103747.db2.gz LHDGPYWEWPDORQ-ZCFIWIBFSA-N 0 3 130.191 -0.724 40 0 ABABHN CCc1nc2c(c(=O)[n-]1)C[NH2+]CC2 34135551 343111747 /nfs/dbraw/zinc/11/17/47/343111747.db2.gz MADCNEOCROTZOQ-UHFFFAOYSA-N 0 3 179.223 -0.022 40 0 ABABHN C[C@H](N)C(=O)N1CCC[C@H](O)C1 35624106 343135103 /nfs/dbraw/zinc/13/51/03/343135103.db2.gz CZOVPHJIISSNIE-BQBZGAKWSA-N 0 3 172.228 -0.683 40 0 ABABHN C[C@H](N)C(=O)N1CCC[C@@H](O)C1 35624109 343135203 /nfs/dbraw/zinc/13/52/03/343135203.db2.gz CZOVPHJIISSNIE-NKWVEPMBSA-N 0 3 172.228 -0.683 40 0 ABABHN CN(Cc1ccccn1)C(=O)CN 36778360 343149891 /nfs/dbraw/zinc/14/98/91/343149891.db2.gz KBAYZJMSCQDODG-UHFFFAOYSA-N 0 3 179.223 -0.001 40 0 ABABHN C[C@H](CO)NCc1ccnn1C 36901356 343153874 /nfs/dbraw/zinc/15/38/74/343153874.db2.gz JIMHWJOZABQYBQ-SSDOTTSWSA-N 0 3 169.228 -0.110 40 0 ABABHN Cn1nccc1CNCCCO 36901276 343153988 /nfs/dbraw/zinc/15/39/88/343153988.db2.gz YFKFNMPTBHQQBG-UHFFFAOYSA-N 0 3 169.228 -0.108 40 0 ABABHN CNC1(C(N)=O)CCOCC1 37869741 343179001 /nfs/dbraw/zinc/17/90/01/343179001.db2.gz AQLIKZHGCPIPNZ-UHFFFAOYSA-N 0 3 158.201 -0.760 40 0 ABABHN C[C@H](O)CN(C)CCO 37899566 343179713 /nfs/dbraw/zinc/17/97/13/343179713.db2.gz CRJALRGNJLMCAQ-LURJTMIESA-N 0 3 133.191 -0.709 40 0 ABABHN CN1C=CC=C(C(N)=O)C1 39063679 343195415 /nfs/dbraw/zinc/19/54/15/343195415.db2.gz CRJFOPZHQMBHNQ-UHFFFAOYSA-N 0 3 138.170 -0.143 40 0 endogenous,in-vitro ABABHN C[C@H](N)C1=N[C@H](C)C(=O)O1 39072777 343196197 /nfs/dbraw/zinc/19/61/97/343196197.db2.gz QXHHHNXNVPRWDG-IUYQGCFVSA-N 0 3 142.158 -0.323 40 0 ABABHN C[C@H](N)C1=N[C@@H](C)C(=O)O1 39072778 343196222 /nfs/dbraw/zinc/19/62/22/343196222.db2.gz QXHHHNXNVPRWDG-IMJSIDKUSA-N 0 3 142.158 -0.323 40 0 ABABHN CC(C)N1CCNC[C@H]1C(N)=O 39113724 343199986 /nfs/dbraw/zinc/19/99/86/343199986.db2.gz KFELWMUNBBRZOG-ZETCQYMHSA-N 0 3 171.244 -0.846 40 0 ABABHN CC(C)N1CCNC[C@@H]1C(N)=O 39113723 343200085 /nfs/dbraw/zinc/20/00/85/343200085.db2.gz KFELWMUNBBRZOG-SSDOTTSWSA-N 0 3 171.244 -0.846 40 0 ABABHN CN1CCC[C@H](NC(=O)CN)C1 40673653 343220557 /nfs/dbraw/zinc/22/05/57/343220557.db2.gz FSBQYAGIMCIMET-ZETCQYMHSA-N 0 3 171.244 -0.845 40 0 ABABHN C[C@H](N)C(=O)N[C@H]1CCCN(C)C1 40673675 343220701 /nfs/dbraw/zinc/22/07/01/343220701.db2.gz VRXHEABADVDPMR-YUMQZZPRSA-N 0 3 185.271 -0.456 40 0 ABABHN CC(C)[C@H](N)C(=O)N[C@@H]1CCN(C)C1 42548897 343246486 /nfs/dbraw/zinc/24/64/86/343246486.db2.gz QJXIBASHGKHCKI-BDAKNGLRSA-N 0 3 199.298 -0.210 40 0 ABABHN C[C@H](N)C(=O)N[C@@H]1CCN(C)C1 42549046 343246829 /nfs/dbraw/zinc/24/68/29/343246829.db2.gz SKPSAWOKQUBQHI-NKWVEPMBSA-N 0 3 171.244 -0.846 40 0 ABABHN C[C@H](N)C(=O)N[C@H]1CCN(C)C1 42549049 343246998 /nfs/dbraw/zinc/24/69/98/343246998.db2.gz SKPSAWOKQUBQHI-BQBZGAKWSA-N 0 3 171.244 -0.846 40 0 ABABHN C[C@H](N)C(=O)NC[C@@H]1CCCCN1C 44564414 343267408 /nfs/dbraw/zinc/26/74/08/343267408.db2.gz NLLZTKHSOBODPJ-IUCAKERBSA-N 0 3 199.298 -0.066 40 0 ABABHN C[C@H](N)C(=O)NC[C@H]1CCCCN1C 44564415 343267679 /nfs/dbraw/zinc/26/76/79/343267679.db2.gz NLLZTKHSOBODPJ-DTWKUNHWSA-N 0 3 199.298 -0.066 40 0 ABABHN CN(C)CCn1cccc(N)c1=O 50445530 343283059 /nfs/dbraw/zinc/28/30/59/343283059.db2.gz NZMLTDABAVBNKE-UHFFFAOYSA-N 0 3 181.239 -0.008 40 0 ABABHN Cc1nn(C)c(N2CCNCC2)c1N 50607426 343285280 /nfs/dbraw/zinc/28/52/80/343285280.db2.gz SJWZYGOUZPNTKZ-UHFFFAOYSA-N 0 3 195.270 -0.280 40 0 in-vitro ABABHN Cc1ncn(C[C@@](C)(N)C(N)=O)c1C 51928238 343296427 /nfs/dbraw/zinc/29/64/27/343296427.db2.gz ZSNPXQMZVCBCHG-SECBINFHSA-N 0 3 196.254 -0.297 40 0 ABABHN C[C@H](N)C(=O)N(C)[C@H]1CCCN(C)C1 53245642 343313564 /nfs/dbraw/zinc/31/35/64/343313564.db2.gz PVESULPZKUQRON-IUCAKERBSA-N 0 3 199.298 -0.114 40 0 ABABHN CC[C@H](C(N)=O)N(C)C 61678936 343358923 /nfs/dbraw/zinc/35/89/23/343358923.db2.gz REFZJCBGQZQZLH-RXMQYKEDSA-N 0 3 130.191 -0.188 40 0 ABABHN CC[C@@H](CO)NCc1cnc(N)nc1 62717361 343378229 /nfs/dbraw/zinc/37/82/29/343378229.db2.gz CFLIKDIIVVZPIN-QMMMGPOBSA-N 0 3 196.254 -0.081 40 0 ABABHN CN(C)CCNCc1cnc(N)nc1 62718372 343378250 /nfs/dbraw/zinc/37/82/50/343378250.db2.gz NGNALFXWXMRWNQ-UHFFFAOYSA-N 0 3 195.270 -0.290 40 0 ABABHN CC[C@H](CO)NCc1cnc(N)nc1 62717362 343378317 /nfs/dbraw/zinc/37/83/17/343378317.db2.gz CFLIKDIIVVZPIN-MRVPVSSYSA-N 0 3 196.254 -0.081 40 0 ABABHN CCCNC(=O)[C@@H](N)Cc1c[nH]cn1 64875599 343407527 /nfs/dbraw/zinc/40/75/27/343407527.db2.gz RXEJDTDUZLEUQL-QMMMGPOBSA-N 0 3 196.254 -0.194 40 0 ABABHN CCCNC(=O)[C@@H](N)Cc1cnc[nH]1 64875599 343407529 /nfs/dbraw/zinc/40/75/29/343407529.db2.gz RXEJDTDUZLEUQL-QMMMGPOBSA-N 0 3 196.254 -0.194 40 0 ABABHN CCCNC(=O)[C@H](N)Cc1c[nH]cn1 64875597 343407812 /nfs/dbraw/zinc/40/78/12/343407812.db2.gz RXEJDTDUZLEUQL-MRVPVSSYSA-N 0 3 196.254 -0.194 40 0 ABABHN CCCNC(=O)[C@H](N)Cc1cnc[nH]1 64875597 343407813 /nfs/dbraw/zinc/40/78/13/343407813.db2.gz RXEJDTDUZLEUQL-MRVPVSSYSA-N 0 3 196.254 -0.194 40 0 ABABHN CN(C)C(=O)CN1CCC[C@H](N)C1=O 70062238 343471505 /nfs/dbraw/zinc/47/15/05/343471505.db2.gz GUAGZIRYDMCJRU-ZETCQYMHSA-N 0 3 199.254 -0.976 40 0 ABABHN CNC(=O)[C@@H](C)N1CCC[C@H](N)C1=O 70061884 343471633 /nfs/dbraw/zinc/47/16/33/343471633.db2.gz UARMYGXABVSBHO-RQJHMYQMSA-N 0 3 199.254 -0.929 40 0 ABABHN CNC(=O)[C@@H](C)N1CCC[C@@H](N)C1=O 70061886 343471755 /nfs/dbraw/zinc/47/17/55/343471755.db2.gz UARMYGXABVSBHO-RNFRBKRXSA-N 0 3 199.254 -0.929 40 0 ABABHN CN(C)C(=O)CN1CCC[C@@H](N)C1=O 70062239 343471848 /nfs/dbraw/zinc/47/18/48/343471848.db2.gz GUAGZIRYDMCJRU-SSDOTTSWSA-N 0 3 199.254 -0.976 40 0 ABABHN CN1CC[C@H](NC[C@H]2CCCO2)C1=O 70582893 343495805 /nfs/dbraw/zinc/49/58/05/343495805.db2.gz RLHSGEFOPQKPAW-BDAKNGLRSA-N 0 3 198.266 -0.014 40 0 ABABHN CN1CC[C@H](NC[C@@H]2CCCO2)C1=O 70582891 343496013 /nfs/dbraw/zinc/49/60/13/343496013.db2.gz RLHSGEFOPQKPAW-IUCAKERBSA-N 0 3 198.266 -0.014 40 0 ABABHN CN1CC[C@@H](NC[C@@H]2CCCO2)C1=O 70582892 343496110 /nfs/dbraw/zinc/49/61/10/343496110.db2.gz RLHSGEFOPQKPAW-DTWKUNHWSA-N 0 3 198.266 -0.014 40 0 ABABHN C[C@H]1CN(CCO)CCN1C 79430426 343588530 /nfs/dbraw/zinc/58/85/30/343588530.db2.gz IPPKNEOMVCVEPJ-QMMMGPOBSA-N 0 3 158.245 -0.385 40 0 ABABHN O=S1(=O)C[C@H]2C[C@@H]1CN2 72208597 343563006 /nfs/dbraw/zinc/56/30/06/343563006.db2.gz REPYGHXGZNDHNU-RFZPGFLSSA-N 0 3 147.199 -0.855 40 0 ABABHN CNC(=O)N1CCCNCC1 72209963 343563539 /nfs/dbraw/zinc/56/35/39/343563539.db2.gz RAJSFCCPOCJHSF-UHFFFAOYSA-N 0 3 157.217 -0.379 40 0 ABABHN CCc1nc(N)nc(N)c1O 75629610 343578385 /nfs/dbraw/zinc/57/83/85/343578385.db2.gz HBTZZXZXFYXNGL-UHFFFAOYSA-N 0 3 154.173 -0.091 40 0 ABABHN CN1CC[C@H](OCCO)C1 79390575 343586848 /nfs/dbraw/zinc/58/68/48/343586848.db2.gz ZBOSCNBSDOAWNN-ZETCQYMHSA-N 0 3 145.202 -0.301 40 0 ABABHN CN1CC[C@@H](OCCO)C1 79390577 343587044 /nfs/dbraw/zinc/58/70/44/343587044.db2.gz ZBOSCNBSDOAWNN-SSDOTTSWSA-N 0 3 145.202 -0.301 40 0 ABABHN CN(C[C@@H]1CCCCN1C)C(=O)CN 79406821 343587570 /nfs/dbraw/zinc/58/75/70/343587570.db2.gz GKJNUQYQTOCEDM-VIFPVBQESA-N 0 3 199.298 -0.112 40 0 ABABHN CN1CC[C@H](N(C(=O)CN)C2CC2)C1 79407009 343587580 /nfs/dbraw/zinc/58/75/80/343587580.db2.gz NIZQDYZYZYAHCD-VIFPVBQESA-N 0 3 197.282 -0.360 40 0 ABABHN C[C@H](N)C(=O)N1CCCC(=O)C1 79391887 343587742 /nfs/dbraw/zinc/58/77/42/343587742.db2.gz ORAVGFJSRBGLMC-LURJTMIESA-N 0 3 170.212 -0.475 40 0 ABABHN CN1CC[C@@H](N(C)C(=O)CN)C1 79406809 343587799 /nfs/dbraw/zinc/58/77/99/343587799.db2.gz HQHYLLFIIYZJJP-SSDOTTSWSA-N 0 3 171.244 -0.892 40 0 ABABHN CN1CCC[C@H]1CNC(=O)CN 79406780 343587814 /nfs/dbraw/zinc/58/78/14/343587814.db2.gz BREXIQORZWCVOW-ZETCQYMHSA-N 0 3 171.244 -0.845 40 0 ABABHN C[C@H](N)C(=O)N1CCC(=O)C1 79391885 343587854 /nfs/dbraw/zinc/58/78/54/343587854.db2.gz DNPVEKGFQWHFFE-YFKPBYRVSA-N 0 3 156.185 -0.865 40 0 ABABHN CN(C[C@H]1CCCCN1C)C(=O)CN 79406818 343587875 /nfs/dbraw/zinc/58/78/75/343587875.db2.gz GKJNUQYQTOCEDM-SECBINFHSA-N 0 3 199.298 -0.112 40 0 ABABHN CN1CC[C@H](N(C)C(=O)CN)C1 79406802 343587934 /nfs/dbraw/zinc/58/79/34/343587934.db2.gz HQHYLLFIIYZJJP-ZETCQYMHSA-N 0 3 171.244 -0.892 40 0 ABABHN CN1CC[C@@H](N(C(=O)CN)C2CC2)C1 79407013 343588015 /nfs/dbraw/zinc/58/80/15/343588015.db2.gz NIZQDYZYZYAHCD-SECBINFHSA-N 0 3 197.282 -0.360 40 0 ABABHN CN(C[C@@H]1CCCN1C)C(=O)CN 79406814 343588046 /nfs/dbraw/zinc/58/80/46/343588046.db2.gz WOXHOIQBFYCJNO-QMMMGPOBSA-N 0 3 185.271 -0.502 40 0 ABABHN C[NH+](C)C[C@H]1CCN(CC(=O)[O-])C1 79419694 343588349 /nfs/dbraw/zinc/58/83/49/343588349.db2.gz LUZYJZCHCAQJMX-MRVPVSSYSA-N 0 3 186.255 -0.046 40 0 ABABHN C[C@H]1CN(C(=O)CN)CCN1C 79418609 343588431 /nfs/dbraw/zinc/58/84/31/343588431.db2.gz NROBNTOXUFQECS-ZETCQYMHSA-N 0 3 171.244 -0.892 40 0 ABABHN C[NH+](C)C[C@@H]1CCN(CC(=O)[O-])C1 79419690 343588578 /nfs/dbraw/zinc/58/85/78/343588578.db2.gz LUZYJZCHCAQJMX-QMMMGPOBSA-N 0 3 186.255 -0.046 40 0 ABABHN CN(Cc1cnccn1)C(=O)CN 79422430 343588638 /nfs/dbraw/zinc/58/86/38/343588638.db2.gz FULSTUFEYPSRNQ-UHFFFAOYSA-N 0 3 180.211 -0.606 40 0 ABABHN C[C@H]1CN(C)CCN1C(=O)CN 79418619 343588698 /nfs/dbraw/zinc/58/86/98/343588698.db2.gz UDFWHMDOZYLOEJ-ZETCQYMHSA-N 0 3 171.244 -0.892 40 0 ABABHN C[C@H](c1cnccn1)N(C)C(=O)CN 79435601 343589070 /nfs/dbraw/zinc/58/90/70/343589070.db2.gz CJYGYCHOODWGLU-SSDOTTSWSA-N 0 3 194.238 -0.045 40 0 ABABHN C[C@H](N)C(=O)NCc1cnccn1 79435691 343589114 /nfs/dbraw/zinc/58/91/14/343589114.db2.gz XORJRRURUSOGQO-LURJTMIESA-N 0 3 180.211 -0.560 40 0 ABABHN C[C@H](N)C(=O)N(C)Cc1cnccn1 79435694 343589145 /nfs/dbraw/zinc/58/91/45/343589145.db2.gz BMEUAHABAXOPPL-ZETCQYMHSA-N 0 3 194.238 -0.218 40 0 ABABHN C[C@H](NC(=O)CN)c1cnccn1 79435591 343589261 /nfs/dbraw/zinc/58/92/61/343589261.db2.gz ZWACSSKLYBGFNQ-LURJTMIESA-N 0 3 180.211 -0.388 40 0 ABABHN C[C@H]1CN(C)CCN1CCO 79430430 343589345 /nfs/dbraw/zinc/58/93/45/343589345.db2.gz KKPFYSKTFTTXBR-QMMMGPOBSA-N 0 3 158.245 -0.385 40 0 ABABHN CC[C@H](CN)S(C)(=O)=O 82407911 343602637 /nfs/dbraw/zinc/60/26/37/343602637.db2.gz YMIVNMLQLBTXBH-RXMQYKEDSA-N 0 3 151.231 -0.232 40 0 ABABHN C[C@H]([NH3+])c1cc(=O)[n-]cn1 82410521 343602939 /nfs/dbraw/zinc/60/29/39/343602939.db2.gz WNJOGHZKJPFJBK-BYPYZUCNSA-N 0 3 139.158 -0.210 40 0 ABABHN NC(=O)[C@@H](N)CC1CC1 83144547 343617120 /nfs/dbraw/zinc/61/71/20/343617120.db2.gz JMYBAYSMFNBMGZ-YFKPBYRVSA-N 0 3 128.175 -0.401 40 0 ABABHN Cc1nc2c(c(=O)n1C)CNCC2 84249214 343632946 /nfs/dbraw/zinc/63/29/46/343632946.db2.gz VQWXRWCCOODQSB-UHFFFAOYSA-N 0 3 179.223 -0.266 40 0 ABABHN CCn1cnc2c(c1=O)CNCC2 84249210 343633012 /nfs/dbraw/zinc/63/30/12/343633012.db2.gz RPMOJQHORNOWFR-UHFFFAOYSA-N 0 3 179.223 -0.091 40 0 ABABHN Cc1cc(CNCCO)n(C)n1 84243862 343633246 /nfs/dbraw/zinc/63/32/46/343633246.db2.gz RRTVWSNZKDISIO-UHFFFAOYSA-N 0 3 169.228 -0.190 40 0 ABABHN CCOC(=O)c1cn(C2CNC2)nn1 86194369 343649813 /nfs/dbraw/zinc/64/98/13/343649813.db2.gz DDJSHTSJMAGTQO-UHFFFAOYSA-N 0 3 196.210 -0.401 40 0 ABABHN CN(C)CCn1cc(N)nn1 86491252 343651924 /nfs/dbraw/zinc/65/19/24/343651924.db2.gz CYWKJRYBGHCNGI-UHFFFAOYSA-N 0 3 155.205 -0.578 40 0 ABABHN Cc1c(CNCCO)cnn1C 86551909 343652577 /nfs/dbraw/zinc/65/25/77/343652577.db2.gz SXSGRPGINGBJCL-UHFFFAOYSA-N 0 3 169.228 -0.190 40 0 ABABHN CNC1CN(C(C)=O)C1 88343985 343670977 /nfs/dbraw/zinc/67/09/77/343670977.db2.gz ZGBRXGKUSFKIKS-UHFFFAOYSA-N 0 3 128.175 -0.564 40 0 ABABHN CC(C)[C@H]1NC(CCN)=NNC1=O 91690060 343678024 /nfs/dbraw/zinc/67/80/24/343678024.db2.gz YMOFHFCNOONAJK-SSDOTTSWSA-N 0 3 184.243 -0.607 40 0 ABABHN CC(C)[C@@H]1NC(CCN)=NNC1=O 91690061 343678142 /nfs/dbraw/zinc/67/81/42/343678142.db2.gz YMOFHFCNOONAJK-ZETCQYMHSA-N 0 3 184.243 -0.607 40 0 ABABHN CC1(C)N[C@H](CO)CO1 95094123 343681218 /nfs/dbraw/zinc/68/12/18/343681218.db2.gz DJZHDMBGZISZGK-RXMQYKEDSA-N 0 3 131.175 -0.297 40 0 ABABHN CC1(C)N[C@@H](CO)CO1 95094124 343681408 /nfs/dbraw/zinc/68/14/08/343681408.db2.gz DJZHDMBGZISZGK-YFKPBYRVSA-N 0 3 131.175 -0.297 40 0 ABABHN CCn1ncc2c(c1=O)CNCC2 95098023 343681967 /nfs/dbraw/zinc/68/19/67/343681967.db2.gz QTHLRRWNMIQVJP-UHFFFAOYSA-N 0 3 179.223 -0.091 40 0 ABABHN C[C@H](N)c1nc(Cn2cncn2)n[nH]1 95534652 343683929 /nfs/dbraw/zinc/68/39/29/343683929.db2.gz JGEYKKGBNSQSAI-YFKPBYRVSA-N 0 3 193.214 -0.536 40 0 ABABHN CC(C)[C@H]([NH3+])c1nnc(CO)[n-]1 95534806 343683943 /nfs/dbraw/zinc/68/39/43/343683943.db2.gz SULZRLQIYITTTP-LURJTMIESA-N 0 3 170.216 -0.047 40 0 ABABHN CC(C)[C@H]([NH3+])c1nc(CO)n[n-]1 95534806 343683945 /nfs/dbraw/zinc/68/39/45/343683945.db2.gz SULZRLQIYITTTP-LURJTMIESA-N 0 3 170.216 -0.047 40 0 ABABHN CC(C)[C@@H]([NH3+])c1nnc(CO)[n-]1 95534807 343684437 /nfs/dbraw/zinc/68/44/37/343684437.db2.gz SULZRLQIYITTTP-ZCFIWIBFSA-N 0 3 170.216 -0.047 40 0 ABABHN CC(C)[C@@H]([NH3+])c1nc(CO)n[n-]1 95534807 343684438 /nfs/dbraw/zinc/68/44/38/343684438.db2.gz SULZRLQIYITTTP-ZCFIWIBFSA-N 0 3 170.216 -0.047 40 0 ABABHN C[C@H]1OCCN[C@@H]1CO 95829850 343688077 /nfs/dbraw/zinc/68/80/77/343688077.db2.gz PWDXWDJQJUXDSL-PHDIDXHHSA-N 0 3 131.175 -0.644 40 0 ABABHN CC(C)S(=O)(=O)C1CNC1 95908503 343689138 /nfs/dbraw/zinc/68/91/38/343689138.db2.gz BZLRKMPZYPKPEW-UHFFFAOYSA-N 0 3 163.242 -0.219 40 0 ABABHN CNCCO[S@@](C)(=O)=S 95934936 343691571 /nfs/dbraw/zinc/69/15/71/343691571.db2.gz GPYNSFIAKSWIDA-SECBINFHSA-N 0 3 169.271 -0.487 40 0 ABABHN CCC(=O)N1CCOC2(CNC2)C1 96050997 343694188 /nfs/dbraw/zinc/69/41/88/343694188.db2.gz KBRHBYYCVLAYGZ-UHFFFAOYSA-N 0 3 184.239 -0.403 40 0 ABABHN CN(C)C(=O)N1CCOC2(CNC2)C1 96051000 343694406 /nfs/dbraw/zinc/69/44/06/343694406.db2.gz XPFAPEQTRDXHAJ-UHFFFAOYSA-N 0 3 199.254 -0.658 40 0 ABABHN CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@H]1O2 96252902 343694770 /nfs/dbraw/zinc/69/47/70/343694770.db2.gz MCWHQHBAISPDRK-HRDYMLBCSA-N 0 3 198.266 -0.112 40 0 ABABHN CN1C[C@H]2O[C@H](C[C@@H]2C(=O)N(C)C)C1 96252834 343694830 /nfs/dbraw/zinc/69/48/30/343694830.db2.gz ARQGLCPEBXFLJU-HRDYMLBCSA-N 0 3 198.266 -0.206 40 0 ABABHN CN1CCN(C[C@@H]2C[C@H]2CO)CC1 96509463 343697096 /nfs/dbraw/zinc/69/70/96/343697096.db2.gz OPKAVVBFIHDHSV-UWVGGRQHSA-N 0 3 184.283 -0.138 40 0 ABABHN CN1CCN(C[C@H]2C[C@H]2CO)CC1 96509464 343697175 /nfs/dbraw/zinc/69/71/75/343697175.db2.gz OPKAVVBFIHDHSV-ZJUUUORDSA-N 0 3 184.283 -0.138 40 0 ABABHN CN1CCN(C[C@@H]2C[C@@H]2CO)CC1 96509461 343697360 /nfs/dbraw/zinc/69/73/60/343697360.db2.gz OPKAVVBFIHDHSV-VHSXEESVSA-N 0 3 184.283 -0.138 40 0 ABABHN Cc1cc2c(=O)n(CCN)ccn2n1 96517328 343697724 /nfs/dbraw/zinc/69/77/24/343697724.db2.gz NXEWFYCJKFSBHB-UHFFFAOYSA-N 0 3 192.222 -0.237 40 0 ABABHN CN1CC[C@H](N)[C@H](F)C1 98188434 343707122 /nfs/dbraw/zinc/70/71/22/343707122.db2.gz FIWBAIBSPICWNU-RITPCOANSA-N 0 3 132.182 -0.013 40 0 ABABHN CN1CC[C@@H](N)[C@H](F)C1 98188435 343707222 /nfs/dbraw/zinc/70/72/22/343707222.db2.gz FIWBAIBSPICWNU-PHDIDXHHSA-N 0 3 132.182 -0.013 40 0 ABABHN CNCCO[S@](C)(=O)=S 100369763 343715940 /nfs/dbraw/zinc/71/59/40/343715940.db2.gz GPYNSFIAKSWIDA-VIFPVBQESA-N 0 3 169.271 -0.487 40 0 ABABHN C[C@@H]1CCNC(=O)[C@H](N)C1 104655166 343734678 /nfs/dbraw/zinc/73/46/78/343734678.db2.gz WPKUQTMEJYTWKS-PHDIDXHHSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@H]1CCNC(=O)[C@H](N)C1 104655169 343734545 /nfs/dbraw/zinc/73/45/45/343734545.db2.gz WPKUQTMEJYTWKS-NTSWFWBYSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@H]1CCNC(=O)[C@@H](N)C1 104655176 343734731 /nfs/dbraw/zinc/73/47/31/343734731.db2.gz WPKUQTMEJYTWKS-WDSKDSINSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@@H]1CCNC(=O)[C@@H](N)C1 104655173 343734735 /nfs/dbraw/zinc/73/47/35/343734735.db2.gz WPKUQTMEJYTWKS-RITPCOANSA-N 0 3 142.202 -0.140 40 0 ABABHN CN1CC[C@](F)(CN)C1 107271945 343748422 /nfs/dbraw/zinc/74/84/22/343748422.db2.gz GGSVTSCVNCBWFW-LURJTMIESA-N 0 3 132.182 -0.011 40 0 ABABHN CN1CC[C@@](F)(CN)C1 107271949 343748682 /nfs/dbraw/zinc/74/86/82/343748682.db2.gz GGSVTSCVNCBWFW-ZCFIWIBFSA-N 0 3 132.182 -0.011 40 0 ABABHN NCc1ccncc1OCCO 135577369 343965552 /nfs/dbraw/zinc/96/55/52/343965552.db2.gz BTNOITJSZQBAEW-UHFFFAOYSA-N 0 3 168.196 -0.089 40 0 ABABHN CN1CC[C@@H](N)[C@@H](F)C1 141879553 344008643 /nfs/dbraw/zinc/00/86/43/344008643.db2.gz FIWBAIBSPICWNU-NTSWFWBYSA-N 0 3 132.182 -0.013 40 0 ABABHN CN1CC[C@H](N)[C@@H](F)C1 141879744 344008875 /nfs/dbraw/zinc/00/88/75/344008875.db2.gz FIWBAIBSPICWNU-WDSKDSINSA-N 0 3 132.182 -0.013 40 0 ABABHN CS(=O)(=O)c1cncc(CN)c1 142492880 344013036 /nfs/dbraw/zinc/01/30/36/344013036.db2.gz QUDOEZIBCHMZFT-UHFFFAOYSA-N 0 3 186.236 -0.056 40 0 ABABHN c1nsnc1N1CCNCC1 146549594 344041326 /nfs/dbraw/zinc/04/13/26/344041326.db2.gz FDHNGEAMBARFNM-UHFFFAOYSA-N 0 3 170.241 -0.052 40 0 ABABHN CNC1(C(=O)N(C)C)CC1 167799592 344314432 /nfs/dbraw/zinc/31/44/32/344314432.db2.gz JMYPBXUOPOVBCN-UHFFFAOYSA-N 0 3 142.202 -0.173 40 0 ABABHN C[C@H]1CCCNC(=O)[C@H]1N 168340032 344328879 /nfs/dbraw/zinc/32/88/79/344328879.db2.gz ZFRCKVDWGIUFKA-WDSKDSINSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@@H]1CCCNC(=O)[C@@H]1N 168339821 344328983 /nfs/dbraw/zinc/32/89/83/344328983.db2.gz ZFRCKVDWGIUFKA-PHDIDXHHSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@@H]1CCCNC(=O)[C@H]1N 168339975 344328995 /nfs/dbraw/zinc/32/89/95/344328995.db2.gz ZFRCKVDWGIUFKA-RITPCOANSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@H]1CCCNC(=O)[C@@H]1N 168339896 344329069 /nfs/dbraw/zinc/32/90/69/344329069.db2.gz ZFRCKVDWGIUFKA-NTSWFWBYSA-N 0 3 142.202 -0.140 40 0 ABABHN O=C(CC1(O)CNC1)N1CCCC1 212041132 344379608 /nfs/dbraw/zinc/37/96/08/344379608.db2.gz NYPSXFCXRMDJIH-UHFFFAOYSA-N 0 3 184.239 -0.667 40 0 ABABHN CCC(=O)[C@@H]1NCC[C@H]1O 215760684 344391902 /nfs/dbraw/zinc/39/19/02/344391902.db2.gz SHXZNJHBWOLGKN-RQJHMYQMSA-N 0 3 143.186 -0.312 40 0 ABABHN CCC(=O)[C@H]1NCC[C@@H]1O 215760633 344392204 /nfs/dbraw/zinc/39/22/04/344392204.db2.gz SHXZNJHBWOLGKN-NKWVEPMBSA-N 0 3 143.186 -0.312 40 0 ABABHN CCC(=O)[C@H]1NCC[C@H]1O 215760736 344392322 /nfs/dbraw/zinc/39/23/22/344392322.db2.gz SHXZNJHBWOLGKN-RNFRBKRXSA-N 0 3 143.186 -0.312 40 0 ABABHN CNC(=O)[C@@H](N)CC1CC1 218100815 344409650 /nfs/dbraw/zinc/40/96/50/344409650.db2.gz RHODRRXGPYFXPU-LURJTMIESA-N 0 3 142.202 -0.140 40 0 ABABHN CCCN1CC[C@@H](CN)S1(=O)=O 222536203 344452902 /nfs/dbraw/zinc/45/29/02/344452902.db2.gz MUGHADTVCOOBOC-ZETCQYMHSA-N 0 3 192.284 -0.241 40 0 ABABHN CN1CC(C)(C)[C@@H](N)C1=O 238329710 344801477 /nfs/dbraw/zinc/80/14/77/344801477.db2.gz WUUHROTVELGTAY-YFKPBYRVSA-N 0 3 142.202 -0.188 40 0 ABABHN CN(C)C(=O)[C@H](CN)c1cc[nH]n1 242548816 344825024 /nfs/dbraw/zinc/82/50/24/344825024.db2.gz LUQVKDJFXDCDDE-ZCFIWIBFSA-N 0 3 182.227 -0.460 40 0 ABABHN CNC(=O)[C@H](CN)c1cc(C)nn1C 242498678 344825043 /nfs/dbraw/zinc/82/50/43/344825043.db2.gz HNHGLYYUDLSIJD-SSDOTTSWSA-N 0 3 196.254 -0.483 40 0 ABABHN CNC(=O)[C@@H](CN)c1cc(C)nn1C 242498679 344825053 /nfs/dbraw/zinc/82/50/53/344825053.db2.gz HNHGLYYUDLSIJD-ZETCQYMHSA-N 0 3 196.254 -0.483 40 0 ABABHN CN(C)C(=O)[C@@H](CN)c1cc[nH]n1 242548815 344825267 /nfs/dbraw/zinc/82/52/67/344825267.db2.gz LUQVKDJFXDCDDE-LURJTMIESA-N 0 3 182.227 -0.460 40 0 ABABHN CNC(=O)[C@@H](CN)c1cnn(C)c1 242648925 344825422 /nfs/dbraw/zinc/82/54/22/344825422.db2.gz RKTYXOANJUIGNT-ZETCQYMHSA-N 0 3 182.227 -0.792 40 0 ABABHN CNC(=O)[C@H](CN)c1cnn(C)c1 242648924 344825429 /nfs/dbraw/zinc/82/54/29/344825429.db2.gz RKTYXOANJUIGNT-SSDOTTSWSA-N 0 3 182.227 -0.792 40 0 ABABHN N[C@@H]1[C@@H]2CCS(=O)(=O)[C@@H]21 250857637 344842558 /nfs/dbraw/zinc/84/25/58/344842558.db2.gz PRLCVERWTGQODE-LMVFSUKVSA-N 0 3 147.199 -0.869 40 0 ABABHN COCCOc1nn(C)cc1CN 256053196 344938982 /nfs/dbraw/zinc/93/89/82/344938982.db2.gz QMDIGIKIYJIFLK-UHFFFAOYSA-N 0 3 185.227 -0.096 40 0 ABABHN NCC1C(=O)N=CNC1=O 256053985 344939603 /nfs/dbraw/zinc/93/96/03/344939603.db2.gz ULKGUZSBLLYJQA-UHFFFAOYSA-N 0 3 141.130 -0.654 40 0 ABABHN Cc1cnn(C)c1CNCCO 256054128 344939662 /nfs/dbraw/zinc/93/96/62/344939662.db2.gz VABZHVCYADLYLU-UHFFFAOYSA-N 0 3 169.228 -0.190 40 0 ABABHN NC(=O)c1cc2c(nc1N)CCNC2 257208070 344941589 /nfs/dbraw/zinc/94/15/89/344941589.db2.gz BKPMJLBLMBLTQY-UHFFFAOYSA-N 0 3 192.222 -0.592 40 0 ABABHN CCOC(=O)CC1(O)CNC1 259657279 344949982 /nfs/dbraw/zinc/94/99/82/344949982.db2.gz QGYOYSNYGPBMAT-UHFFFAOYSA-N 0 3 159.185 -0.726 40 0 ABABHN C[C@H](N)c1cnn(C)n1 306945946 345711998 /nfs/dbraw/zinc/71/19/98/345711998.db2.gz KVYVVUKAADPREG-BYPYZUCNSA-N 0 3 126.163 -0.165 40 0 ABABHN C[C@@H](N)c1cnn(C)n1 306945947 345712022 /nfs/dbraw/zinc/71/20/22/345712022.db2.gz KVYVVUKAADPREG-SCSAIBSYSA-N 0 3 126.163 -0.165 40 0 ABABHN CCN(C)C(=O)[C@@H]1OCC[C@@H]1N 637974564 347472410 /nfs/dbraw/zinc/47/24/10/347472410.db2.gz XAISXPWGFVVULS-NKWVEPMBSA-N 0 3 172.228 -0.419 40 0 ABABHN OCC1=CCN2CC[C@@H](O)[C@H]12 899253 351282973 /nfs/dbraw/zinc/28/29/73/351282973.db2.gz HJSJELVDQOXCHO-SFYZADRCSA-N 0 3 155.197 -0.646 40 0 biogenic,in-vitro ABABHN S=c1nnn([C@@H]2CCCN2)[nH]1 1608213 351290110 /nfs/dbraw/zinc/29/01/10/351290110.db2.gz CFLBMCBQMRUCML-SCSAIBSYSA-N 0 3 171.229 -0.156 40 0 ABABHN CC(C)CN1CCN(C(=O)CN)CC1 2599571 351314024 /nfs/dbraw/zinc/31/40/24/351314024.db2.gz QFECRRKAOIRZFY-UHFFFAOYSA-N 0 3 199.298 -0.255 40 0 ABABHN O=NN1CCNCC1 4720870 351332031 /nfs/dbraw/zinc/33/20/31/351332031.db2.gz CVTIZMOISGMZRJ-UHFFFAOYSA-N 0 3 115.136 -0.427 40 0 in-vitro ABABHN C[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@H](O)O1 5028750 351336277 /nfs/dbraw/zinc/33/62/77/351336277.db2.gz ZOYWWAGVGBSJDL-OOJXKGFFSA-N 0 3 175.228 -0.595 40 0 ABABHN C[C@@H]1C[C@H](N(C)C)[C@H](O)[C@H](O)O1 5028748 351336525 /nfs/dbraw/zinc/33/65/25/351336525.db2.gz ZOYWWAGVGBSJDL-VGRMVHKJSA-N 0 3 175.228 -0.595 40 0 ABABHN Cc1ncc(N)n1CCO 5116474 351338750 /nfs/dbraw/zinc/33/87/50/351338750.db2.gz QIXFXNMDRJRTIJ-UHFFFAOYSA-N 0 3 141.174 -0.234 40 0 ABABHN S=c1nnn([C@H]2CCCN2)[nH]1 16952145 351381604 /nfs/dbraw/zinc/38/16/04/351381604.db2.gz CFLBMCBQMRUCML-BYPYZUCNSA-N 0 3 171.229 -0.156 40 0 ABABHN C[C@@H]1CN(C(=O)CN)C[C@@H](C)O1 19485405 351391370 /nfs/dbraw/zinc/39/13/70/351391370.db2.gz GKGZSHOZNMDNHC-RNFRBKRXSA-N 0 3 172.228 -0.419 40 0 ABABHN c1cnc(NC2=NCCN2)cn1 20528695 351406030 /nfs/dbraw/zinc/40/60/30/351406030.db2.gz AKMKFSANOKUTKC-UHFFFAOYSA-N 0 3 163.184 -0.152 40 0 ABABHN OC[C@]1(O)CN2CCC1CC2 34742027 351444414 /nfs/dbraw/zinc/44/44/14/351444414.db2.gz QHOANVQGVBKRAT-MRVPVSSYSA-N 0 3 157.213 -0.565 40 0 in-vitro ABABHN OC[C@@]1(O)CN2CCC1CC2 34742028 351444530 /nfs/dbraw/zinc/44/45/30/351444530.db2.gz QHOANVQGVBKRAT-QMMMGPOBSA-N 0 3 157.213 -0.565 40 0 in-vitro ABABHN CC(C)C[C@@H](N)C(=O)NCCCO 37468709 351468824 /nfs/dbraw/zinc/46/88/24/351468824.db2.gz VUKXEYLUOPHFBF-MRVPVSSYSA-N 0 3 188.271 -0.142 40 0 ABABHN CC(C)C[C@H](N)C(=O)NCCCO 37468707 351469032 /nfs/dbraw/zinc/46/90/32/351469032.db2.gz VUKXEYLUOPHFBF-QMMMGPOBSA-N 0 3 188.271 -0.142 40 0 ABABHN CC(C)C[C@@H](N)C(=O)NCCO 37468775 351469255 /nfs/dbraw/zinc/46/92/55/351469255.db2.gz SWVVOFQOQQHCRU-SSDOTTSWSA-N 0 3 174.244 -0.532 40 0 ABABHN NCC(=O)N1CCN2CCC[C@H]2C1 37812584 351474000 /nfs/dbraw/zinc/47/40/00/351474000.db2.gz GGKLHPRYONYOGB-QMMMGPOBSA-N 0 3 183.255 -0.748 40 0 ABABHN NCC(=O)N1CCN2CCC[C@@H]2C1 37812583 351474194 /nfs/dbraw/zinc/47/41/94/351474194.db2.gz GGKLHPRYONYOGB-MRVPVSSYSA-N 0 3 183.255 -0.748 40 0 ABABHN C[C@@H]1N=C([C@@H](C)N)OC1=O 39072776 351487734 /nfs/dbraw/zinc/48/77/34/351487734.db2.gz QXHHHNXNVPRWDG-DMTCNVIQSA-N 0 3 142.158 -0.323 40 0 ABABHN O=c1ccc(O[C@@H]2CCC[NH2+]C2)n[n-]1 43830180 351534275 /nfs/dbraw/zinc/53/42/75/351534275.db2.gz KFDQIWUHAUTPPM-SSDOTTSWSA-N 0 3 195.222 -0.099 40 0 ABABHN O=c1ccc(O[C@H]2CCC[NH2+]C2)n[n-]1 43830184 351534728 /nfs/dbraw/zinc/53/47/28/351534728.db2.gz KFDQIWUHAUTPPM-ZETCQYMHSA-N 0 3 195.222 -0.099 40 0 ABABHN O=c1ccc(OC2CC[NH2+]CC2)n[n-]1 43830139 351534803 /nfs/dbraw/zinc/53/48/03/351534803.db2.gz VALQWQWFEPDNAD-UHFFFAOYSA-N 0 3 195.222 -0.099 40 0 ABABHN CN(C)CCOc1nccnc1CN 54378719 351572152 /nfs/dbraw/zinc/57/21/52/351572152.db2.gz FGDIYNSKXOURBL-UHFFFAOYSA-N 0 3 196.254 -0.124 40 0 ABABHN COc1cc(CN)c(OC)nn1 57348369 351578213 /nfs/dbraw/zinc/57/82/13/351578213.db2.gz GKLBOQSQTRCLSU-UHFFFAOYSA-N 0 3 169.184 -0.048 40 0 ABABHN CCS(=O)(=O)[C@@H](C)CN 58035865 351579625 /nfs/dbraw/zinc/57/96/25/351579625.db2.gz URUDKWNFVDRGGB-YFKPBYRVSA-N 0 3 151.231 -0.232 40 0 ABABHN CCS(=O)(=O)[C@H](C)CN 58035873 351579660 /nfs/dbraw/zinc/57/96/60/351579660.db2.gz URUDKWNFVDRGGB-RXMQYKEDSA-N 0 3 151.231 -0.232 40 0 ABABHN CC[C@@H](C(N)=O)N(C)C 61678935 351583477 /nfs/dbraw/zinc/58/34/77/351583477.db2.gz REFZJCBGQZQZLH-YFKPBYRVSA-N 0 3 130.191 -0.188 40 0 ABABHN O[C@H]1CCN(CCn2cccn2)C1 61708138 351583861 /nfs/dbraw/zinc/58/38/61/351583861.db2.gz YLWWICKAFCBUHO-VIFPVBQESA-N 0 3 181.239 -0.050 40 0 ABABHN O[C@@H]1CCN(CCn2cccn2)C1 61708139 351583955 /nfs/dbraw/zinc/58/39/55/351583955.db2.gz YLWWICKAFCBUHO-SECBINFHSA-N 0 3 181.239 -0.050 40 0 ABABHN c1cnnc(OC2CNC2)c1 62810035 351589618 /nfs/dbraw/zinc/58/96/18/351589618.db2.gz YMTQKPBJJUBYJJ-UHFFFAOYSA-N 0 3 151.169 -0.173 40 0 ABABHN c1cn(C[C@@H]2CNCCO2)cn1 70649599 351604913 /nfs/dbraw/zinc/60/49/13/351604913.db2.gz MNQSKHLLPMQSCR-QMMMGPOBSA-N 0 3 167.212 -0.129 40 0 ABABHN c1cn(C[C@H]2CNCCO2)cn1 70649600 351604991 /nfs/dbraw/zinc/60/49/91/351604991.db2.gz MNQSKHLLPMQSCR-MRVPVSSYSA-N 0 3 167.212 -0.129 40 0 ABABHN O=S1(=O)C[C@@H]2C[C@H]1CN2 72208596 351615667 /nfs/dbraw/zinc/61/56/67/351615667.db2.gz REPYGHXGZNDHNU-WHFBIAKZSA-N 0 3 147.199 -0.855 40 0 ABABHN C[C@@H]1CN(C(=O)CN)CCN1C 79418605 351629529 /nfs/dbraw/zinc/62/95/29/351629529.db2.gz NROBNTOXUFQECS-SSDOTTSWSA-N 0 3 171.244 -0.892 40 0 ABABHN C[C@@H]1CN(C)CCN1C(=O)CN 79418615 351629938 /nfs/dbraw/zinc/62/99/38/351629938.db2.gz UDFWHMDOZYLOEJ-SSDOTTSWSA-N 0 3 171.244 -0.892 40 0 ABABHN C[C@@H]1CN(CCO)CCN1C 79430424 351630228 /nfs/dbraw/zinc/63/02/28/351630228.db2.gz IPPKNEOMVCVEPJ-MRVPVSSYSA-N 0 3 158.245 -0.385 40 0 ABABHN C[C@@H](c1cnccn1)N(C)C(=O)CN 79435599 351630197 /nfs/dbraw/zinc/63/01/97/351630197.db2.gz CJYGYCHOODWGLU-ZETCQYMHSA-N 0 3 194.238 -0.045 40 0 ABABHN C[C@@H]1CN(C)CCN1CCO 79430428 351630286 /nfs/dbraw/zinc/63/02/86/351630286.db2.gz KKPFYSKTFTTXBR-MRVPVSSYSA-N 0 3 158.245 -0.385 40 0 ABABHN C[C@@H]1[C@@H](NN)C2CCN1CC2 83332248 351645774 /nfs/dbraw/zinc/64/57/74/351645774.db2.gz VSCYLTOBXIXTGU-HTRCEHHLSA-N 0 3 155.245 -0.068 40 0 ABABHN CN1C[C@@H]2C[C@H](C1)C2O 85398464 351653604 /nfs/dbraw/zinc/65/36/04/351653604.db2.gz PUVBLRZGRGNZKF-MEKDEQNOSA-N 0 3 127.187 -0.071 40 0 ABABHN CCS(=O)(=O)[C@@H](CO)[C@H](C)N 96525283 351682450 /nfs/dbraw/zinc/68/24/50/351682450.db2.gz JTHCOQSMNHHNFL-WDSKDSINSA-N 0 3 181.257 -0.871 40 0 ABABHN CCS(=O)(=O)[C@@H](CO)[C@@H](C)N 96525277 351682541 /nfs/dbraw/zinc/68/25/41/351682541.db2.gz JTHCOQSMNHHNFL-RITPCOANSA-N 0 3 181.257 -0.871 40 0 ABABHN CCS(=O)(=O)[C@H](CO)[C@@H](C)N 96525279 351682639 /nfs/dbraw/zinc/68/26/39/351682639.db2.gz JTHCOQSMNHHNFL-PHDIDXHHSA-N 0 3 181.257 -0.871 40 0 ABABHN CCS(=O)(=O)[C@H](CO)[C@H](C)N 96525285 351682678 /nfs/dbraw/zinc/68/26/78/351682678.db2.gz JTHCOQSMNHHNFL-NTSWFWBYSA-N 0 3 181.257 -0.871 40 0 ABABHN O[C@@H]1COC[C@H]1N1CCCC1 104508105 351713978 /nfs/dbraw/zinc/71/39/78/351713978.db2.gz DDNOMPVVYITSSN-HTQZYQBOSA-N 0 3 157.213 -0.158 40 0 ABABHN c1cnn(C2CNC2)n1 169726532 351770459 /nfs/dbraw/zinc/77/04/59/351770459.db2.gz RRDGYXCNPCCOTA-UHFFFAOYSA-N 0 3 124.147 -0.578 40 0 ABABHN O[C@H]1COC[C@H]1N1CCCC1 211719348 351785815 /nfs/dbraw/zinc/78/58/15/351785815.db2.gz DDNOMPVVYITSSN-SFYZADRCSA-N 0 3 157.213 -0.158 40 0 ABABHN O[C@@H]1COC[C@@H]1N1CCCC1 211719535 351785832 /nfs/dbraw/zinc/78/58/32/351785832.db2.gz DDNOMPVVYITSSN-JGVFFNPUSA-N 0 3 157.213 -0.158 40 0 ABABHN O[C@H]1COC[C@@H]1N1CCCC1 211719439 351785860 /nfs/dbraw/zinc/78/58/60/351785860.db2.gz DDNOMPVVYITSSN-YUMQZZPRSA-N 0 3 157.213 -0.158 40 0 ABABHN CCS(=O)(=O)[C@H]1C[C@@]1(CN)CO 217967547 351789751 /nfs/dbraw/zinc/78/97/51/351789751.db2.gz UFSXXILOIZFJCT-NKWVEPMBSA-N 0 3 193.268 -0.869 40 0 ABABHN CCS(=O)(=O)[C@@H]1C[C@]1(CN)CO 217967624 351789796 /nfs/dbraw/zinc/78/97/96/351789796.db2.gz UFSXXILOIZFJCT-RQJHMYQMSA-N 0 3 193.268 -0.869 40 0 ABABHN CCS(=O)(=O)[C@H]1C[C@]1(CN)CO 217967708 351789843 /nfs/dbraw/zinc/78/98/43/351789843.db2.gz UFSXXILOIZFJCT-BQBZGAKWSA-N 0 3 193.268 -0.869 40 0 ABABHN CCS(=O)(=O)[C@@H]1C[C@@]1(CN)CO 217967460 351789967 /nfs/dbraw/zinc/78/99/67/351789967.db2.gz UFSXXILOIZFJCT-RNFRBKRXSA-N 0 3 193.268 -0.869 40 0 ABABHN O=c1cc(O)c2c([nH]1)CNCC2 225740233 351799028 /nfs/dbraw/zinc/79/90/28/351799028.db2.gz GMAIDQQVCWZJFM-UHFFFAOYSA-N 0 3 166.180 -0.274 40 0 ABABHN CN1CC[C@H](F)[C@@H](N)C1 238309348 351820110 /nfs/dbraw/zinc/82/01/10/351820110.db2.gz HLQIJIWWHUNNMY-WDSKDSINSA-N 0 3 132.182 -0.013 40 0 ABABHN CN1CC[C@@H](F)[C@@H](N)C1 238305872 351820471 /nfs/dbraw/zinc/82/04/71/351820471.db2.gz HLQIJIWWHUNNMY-RITPCOANSA-N 0 3 132.182 -0.013 40 0 ABABHN CNC(=O)[C@@H](CN)c1ccnn1C 242495595 351827494 /nfs/dbraw/zinc/82/74/94/351827494.db2.gz GKNGDYORTUKNPV-LURJTMIESA-N 0 3 182.227 -0.792 40 0 ABABHN CN(C)C(=O)[C@H](CN)c1cnn(C)c1 252487224 351839231 /nfs/dbraw/zinc/83/92/31/351839231.db2.gz HTEWSROLZJERGW-MRVPVSSYSA-N 0 3 196.254 -0.449 40 0 ABABHN CN(C)C(=O)[C@@H](CN)c1cnn(C)c1 252487225 351839337 /nfs/dbraw/zinc/83/93/37/351839337.db2.gz HTEWSROLZJERGW-QMMMGPOBSA-N 0 3 196.254 -0.449 40 0 ABABHN CNC(=O)[C@@H](CN)c1ccccn1 252515483 351840094 /nfs/dbraw/zinc/84/00/94/351840094.db2.gz KJXZWGCNNZFHGT-ZETCQYMHSA-N 0 3 179.223 -0.130 40 0 ABABHN CNC(=O)[C@H](CN)c1cccnc1 252516968 351840577 /nfs/dbraw/zinc/84/05/77/351840577.db2.gz YMFRWOLUSVBJPD-MRVPVSSYSA-N 0 3 179.223 -0.130 40 0 ABABHN C[C@@H]1CC[C@H](N)C(=O)NC1 257198146 351848886 /nfs/dbraw/zinc/84/88/86/351848886.db2.gz USDDKKNPFIIEHD-RITPCOANSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@H]1CC[C@H](N)C(=O)NC1 257198147 351848925 /nfs/dbraw/zinc/84/89/25/351848925.db2.gz USDDKKNPFIIEHD-WDSKDSINSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@H]1CC[C@@H](N)C(=O)NC1 257198144 351849070 /nfs/dbraw/zinc/84/90/70/351849070.db2.gz USDDKKNPFIIEHD-NTSWFWBYSA-N 0 3 142.202 -0.140 40 0 ABABHN C[C@@H]1CC[C@@H](N)C(=O)NC1 257198145 351849429 /nfs/dbraw/zinc/84/94/29/351849429.db2.gz USDDKKNPFIIEHD-PHDIDXHHSA-N 0 3 142.202 -0.140 40 0 ABABHN CCN1CC[C@H](CN)S1(=O)=O 260786363 351886153 /nfs/dbraw/zinc/88/61/53/351886153.db2.gz WMHJOAGQMUPMER-ZCFIWIBFSA-N 0 3 178.257 -0.631 40 0 ABABHN CCCN1CC[C@H](CN)S1(=O)=O 260772211 351886173 /nfs/dbraw/zinc/88/61/73/351886173.db2.gz MUGHADTVCOOBOC-SSDOTTSWSA-N 0 3 192.284 -0.241 40 0 ABABHN CN(C)CCn1cc(CO)cn1 261508421 351892134 /nfs/dbraw/zinc/89/21/34/351892134.db2.gz SGBYHYIJQHPNLL-UHFFFAOYSA-N 0 3 169.228 -0.063 40 0 ABABHN CN(C)Cc1c(CN)cnn1C 408716421 352158280 /nfs/dbraw/zinc/15/82/80/352158280.db2.gz MTZLOZJBCAXIDA-UHFFFAOYSA-N 0 3 168.244 -0.060 40 0 ABABHN C=CC(=O)N[C@H]1CCOC[C@H]1N 575440819 352205350 /nfs/dbraw/zinc/20/53/50/352205350.db2.gz JAPDAPOJEFHXOF-RQJHMYQMSA-N 0 3 170.212 -0.595 40 0 ABABHN CCNC1(CO)COC1 575460719 352244765 /nfs/dbraw/zinc/24/47/65/352244765.db2.gz WPTPTAVRSRVQHH-UHFFFAOYSA-N 0 3 131.175 -0.643 40 0 ABABHN O[C@@H]1COC[C@@H]1NC1CC1 19126791 371623844 /nfs/dbraw/zinc/62/38/44/371623844.db2.gz KJIWFWRVARJDAR-NKWVEPMBSA-N 0 3 143.186 -0.502 40 0 ABABHN O[C@H]1COC[C@H]1NC1CC1 19126805 371624096 /nfs/dbraw/zinc/62/40/96/371624096.db2.gz KJIWFWRVARJDAR-RQJHMYQMSA-N 0 3 143.186 -0.502 40 0 ABABHN O[C@@H]1COC[C@H]1NC1CC1 19126801 371624245 /nfs/dbraw/zinc/62/42/45/371624245.db2.gz KJIWFWRVARJDAR-RNFRBKRXSA-N 0 3 143.186 -0.502 40 0 ABABHN O[C@H]1COC[C@@H]1NC1CC1 19126797 371624303 /nfs/dbraw/zinc/62/43/03/371624303.db2.gz KJIWFWRVARJDAR-BQBZGAKWSA-N 0 3 143.186 -0.502 40 0 ABABHN OC[C@@H]1CCNC[C@H]1F 98091345 371657053 /nfs/dbraw/zinc/65/70/53/371657053.db2.gz UGVSTHXRRQMAJG-NTSWFWBYSA-N 0 3 133.166 -0.074 40 0 ABABHN OC[C@H]1CCNC[C@@H]1F 98091346 371657305 /nfs/dbraw/zinc/65/73/05/371657305.db2.gz UGVSTHXRRQMAJG-RITPCOANSA-N 0 3 133.166 -0.074 40 0 ABABHN CCS(=O)(=O)[C@@H]1C[C@H]1N 217759142 371712061 /nfs/dbraw/zinc/71/20/61/371712061.db2.gz PMEPUEPIQWIGRW-RFZPGFLSSA-N 0 3 149.215 -0.479 40 0 ABABHN CCS(=O)(=O)[C@H]1C[C@H]1N 217759224 371712130 /nfs/dbraw/zinc/71/21/30/371712130.db2.gz PMEPUEPIQWIGRW-UHNVWZDZSA-N 0 3 149.215 -0.479 40 0 ABABHN CCS(=O)(=O)[C@@H]1C[C@@H]1N 217758978 371712178 /nfs/dbraw/zinc/71/21/78/371712178.db2.gz PMEPUEPIQWIGRW-CRCLSJGQSA-N 0 3 149.215 -0.479 40 0 ABABHN CCS(=O)(=O)C[C@@H]1CCN1 217749901 371712357 /nfs/dbraw/zinc/71/23/57/371712357.db2.gz LWFOTAFKRKLXPX-LURJTMIESA-N 0 3 163.242 -0.217 40 0 ABABHN CCS(=O)(=O)[C@H]1C[C@@H]1N 217759065 371712445 /nfs/dbraw/zinc/71/24/45/371712445.db2.gz PMEPUEPIQWIGRW-WHFBIAKZSA-N 0 3 149.215 -0.479 40 0 ABABHN CCS(=O)(=O)C[C@H]1CCN1 217750000 371712554 /nfs/dbraw/zinc/71/25/54/371712554.db2.gz LWFOTAFKRKLXPX-ZCFIWIBFSA-N 0 3 163.242 -0.217 40 0 ABABHN C[C@H]1CN(C=O)[C@H](C)CN1 4897002 375288440 /nfs/dbraw/zinc/28/84/40/375288440.db2.gz SRDWJJXSQNOJLZ-NKWVEPMBSA-N 0 3 142.202 -0.175 40 0 ABABHN C[C@H]1CN(C=O)[C@@H](C)CN1 4897003 375288466 /nfs/dbraw/zinc/28/84/66/375288466.db2.gz SRDWJJXSQNOJLZ-BQBZGAKWSA-N 0 3 142.202 -0.175 40 0 ABABHN CN1CCC[C@H](N2CC[C@@H](O)C2)C1=O 585146108 375557703 /nfs/dbraw/zinc/55/77/03/375557703.db2.gz BGPSSJUTDCUHAP-BDAKNGLRSA-N 0 3 198.266 -0.326 40 0 ABABHN CN1CCC[C@@H](N2CC[C@H](O)C2)C1=O 585146109 375557944 /nfs/dbraw/zinc/55/79/44/375557944.db2.gz BGPSSJUTDCUHAP-DTWKUNHWSA-N 0 3 198.266 -0.326 40 0 ABABHN CN1CCC[C@H](N2CC[C@H](O)C2)C1=O 585146110 375558073 /nfs/dbraw/zinc/55/80/73/375558073.db2.gz BGPSSJUTDCUHAP-IUCAKERBSA-N 0 3 198.266 -0.326 40 0 ABABHN CN1CCC[C@@H](N2CC[C@@H](O)C2)C1=O 585146111 375558154 /nfs/dbraw/zinc/55/81/54/375558154.db2.gz BGPSSJUTDCUHAP-RKDXNWHRSA-N 0 3 198.266 -0.326 40 0 ABABHN NC(=O)[C@H](N)CC1CC1 83144549 573424504 /nfs/dbraw/zinc/42/45/04/573424504.db2.gz JMYBAYSMFNBMGZ-RXMQYKEDSA-N 0 3 128.175 -0.401 40 0 ABABHN NC1CN(CCF)C1 87776636 574032528 /nfs/dbraw/zinc/03/25/28/574032528.db2.gz VKYBAXYRKISUFK-UHFFFAOYSA-N 0 3 118.155 -0.401 40 0 ABABHN CC(C)(C)OC(=O)NC[C@@H](N)CO 149303103 518833038 /nfs/dbraw/zinc/83/30/38/518833038.db2.gz PCTCLLZTTRWASL-ZCFIWIBFSA-N 0 3 190.243 -0.169 40 0 ABABHN O[C@@H]1COC[C@H]1N1CCC1 23902709 629998288 /nfs/dbraw/zinc/99/82/88/629998288.db2.gz WOKVNJOKRJSBLJ-RNFRBKRXSA-N 0 3 143.186 -0.548 40 0 ABABHN O[C@H]1COC[C@@H]1N1CCC1 23902706 629999648 /nfs/dbraw/zinc/99/96/48/629999648.db2.gz WOKVNJOKRJSBLJ-BQBZGAKWSA-N 0 3 143.186 -0.548 40 0 ABABHN CN(C)[C@@H]1CCCN(N)C1 83141802 522044265 /nfs/dbraw/zinc/04/42/65/522044265.db2.gz DDNJPHJFFSPJQG-SSDOTTSWSA-N 0 3 143.234 -0.114 40 0 ABABHN CN(C)[C@H]1CCCN(N)C1 83141803 522098895 /nfs/dbraw/zinc/09/88/95/522098895.db2.gz DDNJPHJFFSPJQG-ZETCQYMHSA-N 0 3 143.234 -0.114 40 0 ABABHN O[C@H]1COC[C@H]1N1CCC1 23902711 630000415 /nfs/dbraw/zinc/00/04/15/630000415.db2.gz WOKVNJOKRJSBLJ-RQJHMYQMSA-N 0 3 143.186 -0.548 40 0 ABABHN NNc1ccc(N2CCOCC2)nn1 10151809 527281156 /nfs/dbraw/zinc/28/11/56/527281156.db2.gz PHBNMZNMGUQCFK-UHFFFAOYSA-N 0 3 195.226 -0.401 40 0 in-vitro ABABHN Cn1cc2c(n1)[C@@H](CN)OCC2 306137875 527333341 /nfs/dbraw/zinc/33/33/41/527333341.db2.gz RIZLOOCCJBXHAX-SSDOTTSWSA-N 0 3 167.212 -0.007 40 0 ABABHN Cn1cc2c(n1)[C@H](CN)OCC2 306137876 527333535 /nfs/dbraw/zinc/33/35/35/527333535.db2.gz RIZLOOCCJBXHAX-ZETCQYMHSA-N 0 3 167.212 -0.007 40 0 ABABHN O=C1OC[C@H]2NCCC[C@H]12 25878114 537786207 /nfs/dbraw/zinc/78/62/07/537786207.db2.gz HUZJIPPOOZJAKA-NTSWFWBYSA-N 0 3 141.170 -0.089 40 0 ABABHN CN1CCCNC1 32152418 537788750 /nfs/dbraw/zinc/78/87/50/537788750.db2.gz AHEKENQPEQYCMG-UHFFFAOYSA-N 0 3 100.165 -0.131 40 0 ABABHN O=C1OC[C@@H]2NCCC[C@H]12 25878112 537789486 /nfs/dbraw/zinc/78/94/86/537789486.db2.gz HUZJIPPOOZJAKA-WDSKDSINSA-N 0 3 141.170 -0.089 40 0 ABABHN O=C1OC[C@H]2NCCC[C@@H]12 25878119 537789883 /nfs/dbraw/zinc/78/98/83/537789883.db2.gz HUZJIPPOOZJAKA-PHDIDXHHSA-N 0 3 141.170 -0.089 40 0 ABABHN O=C1OC[C@@H]2NCCC[C@@H]12 25878115 537790139 /nfs/dbraw/zinc/79/01/39/537790139.db2.gz HUZJIPPOOZJAKA-RITPCOANSA-N 0 3 141.170 -0.089 40 0 ABABHN COC(=O)N1CC[C@@](C)(O)[C@H](N)C1 685936178 537810861 /nfs/dbraw/zinc/81/08/61/537810861.db2.gz IZKYBJKGCHZTIV-HTRCEHHLSA-N 0 3 188.227 -0.463 40 0 ABABHN COC(=O)N1CC[C@@](C)(O)[C@@H](N)C1 685936179 537811007 /nfs/dbraw/zinc/81/10/07/537811007.db2.gz IZKYBJKGCHZTIV-POYBYMJQSA-N 0 3 188.227 -0.463 40 0 ABABHN COC(=O)N1CC[C@](C)(O)[C@H](N)C1 685936180 537811173 /nfs/dbraw/zinc/81/11/73/537811173.db2.gz IZKYBJKGCHZTIV-SVRRBLITSA-N 0 3 188.227 -0.463 40 0 ABABHN COC(=O)N1CC[C@](C)(O)[C@@H](N)C1 685936181 537811193 /nfs/dbraw/zinc/81/11/93/537811193.db2.gz IZKYBJKGCHZTIV-XPUUQOCRSA-N 0 3 188.227 -0.463 40 0 ABABHN OCCC[C@@H]1COCCN1 104577699 573030328 /nfs/dbraw/zinc/03/03/28/573030328.db2.gz CYOXDSIINDFBHD-SSDOTTSWSA-N 0 3 145.202 -0.253 40 0 ABABHN CN1CC[C@@H](F)[C@H](N)C1 107259814 573453554 /nfs/dbraw/zinc/45/35/54/573453554.db2.gz HLQIJIWWHUNNMY-PHDIDXHHSA-N 0 3 132.182 -0.013 40 0 ABABHN NC[C@H](F)C1COC1 257849257 573706030 /nfs/dbraw/zinc/70/60/30/573706030.db2.gz RBLFJWYRUUTYBI-YFKPBYRVSA-N 0 3 119.139 -0.070 40 0 ABABHN OCC1=CCN2CC[C@H](O)[C@H]12 525680 560178257 /nfs/dbraw/zinc/17/82/57/560178257.db2.gz HJSJELVDQOXCHO-YUMQZZPRSA-N 0 3 155.197 -0.646 40 0 biogenic,in-vitro ABABHN OCC1=CCN2CC[C@H](O)[C@@H]12 4098661 560196037 /nfs/dbraw/zinc/19/60/37/560196037.db2.gz HJSJELVDQOXCHO-JGVFFNPUSA-N 0 3 155.197 -0.646 40 0 biogenic,in-vitro ABABHN O=S1(=O)CC[C@H](CF)C12CNC2 91305407 1169126731 /nfs/dbraw/zinc/12/67/31/1169126731.db2.gz JUNQYQYRTYSPFW-ZCFIWIBFSA-N 0 3 193.243 -0.267 40 0 ABABHN O[C@@H]1COC2(CNC2)C1 146299755 1169230820 /nfs/dbraw/zinc/23/08/20/1169230820.db2.gz BBXJOPXVHFPVDD-YFKPBYRVSA-N 0 3 129.159 -0.890 40 0 ABABHN OC1(CF)CNC1 606300585 1169694307 /nfs/dbraw/zinc/69/43/07/1169694307.db2.gz QWFIBCNAWNJEIB-UHFFFAOYSA-N 0 3 105.112 -0.710 40 0 ABABHN O=C1CC2(CNC2)ON1CC1CC1 1549168323 1170650372 /nfs/dbraw/zinc/65/03/72/1170650372.db2.gz UWOJDBPDFCGVFY-UHFFFAOYSA-N 0 3 182.223 -0.098 40 0 ABABHN CN1OC2(CNC2)CC1=O 1549167672 1170651488 /nfs/dbraw/zinc/65/14/88/1170651488.db2.gz QYWIELGPNDTWLH-UHFFFAOYSA-N 0 3 142.158 -0.878 40 0 ABABHN C1N[C@@H]2COC1C2 1560407550 1170663179 /nfs/dbraw/zinc/66/31/79/1170663179.db2.gz PZKHFTYVUDRYFE-BYPYZUCNSA-N 0 3 98.125 -0.090 40 0 ABABHN CN(C)C(=O)CNCC1(C)COC1 70616892 571689597 /nfs/dbraw/zinc/68/95/97/571689597.db2.gz XQGQSRAJHRXSAA-UHFFFAOYSA-N 0 3 186.255 -0.299 40 0 ABABHN OC[C@@H]1CNCCN1C1CC1 22440678 571696221 /nfs/dbraw/zinc/69/62/21/571696221.db2.gz HCPBSQWUTUTSGC-QMMMGPOBSA-N 0 3 156.229 -0.585 40 0 ABABHN OC[C@H]1CNCCN1C1CC1 23477249 571720652 /nfs/dbraw/zinc/72/06/52/571720652.db2.gz HCPBSQWUTUTSGC-MRVPVSSYSA-N 0 3 156.229 -0.585 40 0 ABABHN CC(C)[C@@H](N)C(=O)N[C@H]1CCN(C)C1 42549043 571868055 /nfs/dbraw/zinc/86/80/55/571868055.db2.gz QJXIBASHGKHCKI-DTWKUNHWSA-N 0 3 199.298 -0.210 40 0 ABABHN C[C@H](N)CS(=O)(=O)N1CCCC1 41205999 571984025 /nfs/dbraw/zinc/98/40/25/571984025.db2.gz UGPKRZUYGKEPBZ-ZETCQYMHSA-N 0 3 192.284 -0.241 40 0 ABABHN O[C@H]1COC2(CNC2)C1 146299963 572135407 /nfs/dbraw/zinc/13/54/07/572135407.db2.gz BBXJOPXVHFPVDD-RXMQYKEDSA-N 0 3 129.159 -0.890 40 0 ABABHN O=C1COC2(CNC2)C1 687822467 572226488 /nfs/dbraw/zinc/22/64/88/572226488.db2.gz YEWWSDCCCBXWIY-UHFFFAOYSA-N 0 3 127.143 -0.682 40 0 ABABHN Cc1cc(C)n(C[C@](C)(N)C(N)=O)n1 45433623 572537734 /nfs/dbraw/zinc/53/77/34/572537734.db2.gz GYXVLYOUPNQXCO-VIFPVBQESA-N 0 3 196.254 -0.297 40 0 ABABHN COC(=O)c1cc(CN)nn1C 238356347 572608278 /nfs/dbraw/zinc/60/82/78/572608278.db2.gz VABSXMYTWNFELQ-UHFFFAOYSA-N 0 3 169.184 -0.335 40 0 ABABHN Cc1nc([C@H](N)CO)n[nH]1 48630528 572678431 /nfs/dbraw/zinc/67/84/31/572678431.db2.gz YEVKFHNOMPTMPB-SCSAIBSYSA-N 0 3 142.162 -0.895 40 0 ABABHN Cc1ncn(C[C@@H](N)C(N)=O)c1C 51928154 572985736 /nfs/dbraw/zinc/98/57/36/572985736.db2.gz ZAUVBRGYWYDOPG-SSDOTTSWSA-N 0 3 182.227 -0.687 40 0 ABABHN Cc1ncn(C[C@H](N)C(N)=O)c1C 51928153 572986385 /nfs/dbraw/zinc/98/63/85/572986385.db2.gz ZAUVBRGYWYDOPG-ZETCQYMHSA-N 0 3 182.227 -0.687 40 0 ABABHN OCCC[C@H]1COCCN1 104577697 573032308 /nfs/dbraw/zinc/03/23/08/573032308.db2.gz CYOXDSIINDFBHD-ZETCQYMHSA-N 0 3 145.202 -0.253 40 0 ABABHN COC(=O)C=C1CNC1 238318026 573251419 /nfs/dbraw/zinc/25/14/19/573251419.db2.gz XYYXJRCFHHPISO-UHFFFAOYSA-N 0 3 127.143 -0.311 40 0 ABABHN CN1CC[C@H](F)[C@H](N)C1 107259810 573450158 /nfs/dbraw/zinc/45/01/58/573450158.db2.gz HLQIJIWWHUNNMY-NTSWFWBYSA-N 0 3 132.182 -0.013 40 0 ABABHN COCC1(N)COC1 107395535 573552794 /nfs/dbraw/zinc/55/27/94/573552794.db2.gz GPMFEBXBYZKKAS-UHFFFAOYSA-N 0 3 117.148 -0.640 40 0 ABABHN CN1C[C@H]2COC[C@@H](C1)N2 95931819 573575708 /nfs/dbraw/zinc/57/57/08/573575708.db2.gz OSIZSRFJZJVILD-KNVOCYPGSA-N 0 3 142.202 -0.711 40 0 ABABHN CCN(CCN(C)C)C(=O)CN 76580387 573880035 /nfs/dbraw/zinc/88/00/35/573880035.db2.gz MGOUGSQCXLPZQS-UHFFFAOYSA-N 0 3 173.260 -0.645 40 0 ABABHN