smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN(c2nnnn2C)[C@@H](C)CN1 6416746 582664283 /nfs/dbraw/zinc/66/42/83/582664283.db2.gz IKTQETUQRPJWQA-BQBZGAKWSA-N 0 3 196.258 -0.603 50 0 ABAAHN C[C@H]1CN[C@H](C)CN1c1nnnn1C 6416742 582664327 /nfs/dbraw/zinc/66/43/27/582664327.db2.gz IKTQETUQRPJWQA-RQJHMYQMSA-N 0 3 196.258 -0.603 50 0 ABAAHN C[C@@H]1CN(c2nnnn2C)[C@H](C)CN1 6409694 582664347 /nfs/dbraw/zinc/66/43/47/582664347.db2.gz IKTQETUQRPJWQA-RNFRBKRXSA-N 0 3 196.258 -0.603 50 0 ABAAHN CN1C[C@@H]2NCCO[C@H]2C1 200486546 582693697 /nfs/dbraw/zinc/69/36/97/582693697.db2.gz HBQXTZXLQBSTCJ-BQBZGAKWSA-N 0 3 142.202 -0.711 50 0 ABAAHN Nc1cc(=O)[n-]c(C2C[NH2+]C2)n1 757174998 582949429 /nfs/dbraw/zinc/94/94/29/582949429.db2.gz GRFCULJLAKDRHU-UHFFFAOYSA-N 0 3 166.184 -0.549 50 0 ABAAHN CN(CCO)c1ccc(CN)nc1 122379193 583339726 /nfs/dbraw/zinc/33/97/26/583339726.db2.gz LVRNCOIQDQUYHS-UHFFFAOYSA-N 0 3 181.239 -0.031 50 0 ABAAHN CNC(=O)OC1CNC1 125437766 583384229 /nfs/dbraw/zinc/38/42/29/583384229.db2.gz FWKZXDXFGJTECF-UHFFFAOYSA-N 0 3 130.147 -0.686 50 0 ABAAHN COC(=O)[C@@]1(O)CCC[C@H]1N 216185671 583483317 /nfs/dbraw/zinc/48/33/17/583483317.db2.gz CSVKYZFRFORDHB-IYSWYEEDSA-N 0 3 159.185 -0.598 50 0 ABAAHN OC1CCN(CCn2nccn2)CC1 828631086 583513505 /nfs/dbraw/zinc/51/35/05/583513505.db2.gz RRPWLIIFEPHHOB-UHFFFAOYSA-N 0 3 196.254 -0.265 50 0 ABAAHN C[C@H]1CN(c2nnnn2C)[C@H](C)CN1 3716192 491020936 /nfs/dbraw/zinc/02/09/36/491020936.db2.gz IKTQETUQRPJWQA-NKWVEPMBSA-N 0 3 196.258 -0.603 50 0 ABAAHN CNCC(=O)N1CCC(O)CC1 19426797 491020957 /nfs/dbraw/zinc/02/09/57/491020957.db2.gz RTLYKDWTLXRDJX-UHFFFAOYSA-N 0 3 172.228 -0.811 50 0 ABAAHN CC(C)[C@@H](N)C(=O)N1CCOCC1 19424826 491020991 /nfs/dbraw/zinc/02/09/91/491020991.db2.gz GUDFDFVIXKMPIB-MRVPVSSYSA-N 0 3 186.255 -0.172 50 0 in-vitro ABAAHN CNC(=O)C1(N)CC1 83833727 491025195 /nfs/dbraw/zinc/02/51/95/491025195.db2.gz VLBALHTULJRKCS-UHFFFAOYSA-N 0 3 114.148 -0.776 50 0 ABAAHN C[C@H](CO)CN1CCN(C)CC1 96341710 697629924 /nfs/dbraw/zinc/62/99/24/697629924.db2.gz QUHRDEWRRRJDME-VIFPVBQESA-N 0 3 172.272 -0.138 50 0 ABAAHN Cn1nccc1[C@H](N)C1(O)COC1 958528333 698190187 /nfs/dbraw/zinc/19/01/87/698190187.db2.gz NAPXEVIQMKFTAZ-ZETCQYMHSA-N 0 3 183.211 -0.819 50 0 ABAAHN Cn1nccc1[C@@H](N)C1(O)COC1 958528332 698190196 /nfs/dbraw/zinc/19/01/96/698190196.db2.gz NAPXEVIQMKFTAZ-SSDOTTSWSA-N 0 3 183.211 -0.819 50 0 ABAAHN CN(C)C(=O)OC1CNC1 83824189 325608761 /nfs/dbraw/zinc/60/87/61/325608761.db2.gz WFWJBRITXFDOBA-UHFFFAOYSA-N 0 3 144.174 -0.344 50 0 ABAAHN N[C@H]1COC[C@@H]1F 107257537 325618932 /nfs/dbraw/zinc/61/89/32/325618932.db2.gz QEFNMXYQEIJFEA-IMJSIDKUSA-N 0 3 105.112 -0.318 50 0 ABAAHN c1cnc(N2CCNCC2)nn1 26471471 132176905 /nfs/dbraw/zinc/17/69/05/132176905.db2.gz UHQLUVOGSDHXTD-UHFFFAOYSA-N 0 3 165.200 -0.719 50 0 in-vitro ABAAHN c1cnc(N2CCNCC2)nc1 66064 132178507 /nfs/dbraw/zinc/17/85/07/132178507.db2.gz MRBFGEHILMYPTF-UHFFFAOYSA-N 0 3 164.212 -0.114 50 0 world ABAAHN c1ncnc(N2CCNCC2)n1 2540621 132178881 /nfs/dbraw/zinc/17/88/81/132178881.db2.gz QKOFSFOOALTCPW-UHFFFAOYSA-N 0 3 165.200 -0.719 50 0 in-vitro ABAAHN c1cnc(N2CCNCC2)cn1 2168455 132179617 /nfs/dbraw/zinc/17/96/17/132179617.db2.gz HCGFLVDMFDHYJD-UHFFFAOYSA-N 0 3 164.212 -0.114 50 0 in-vitro ABAAHN COc1ccnc(N2CCNCC2)n1 12359793 132182427 /nfs/dbraw/zinc/18/24/27/132182427.db2.gz UWNRWWIRIZDKLH-UHFFFAOYSA-N 0 3 194.238 -0.105 50 0 ABAAHN c1cnnc(N2CCNCC2)c1 13470083 132182524 /nfs/dbraw/zinc/18/25/24/132182524.db2.gz MIPXOMNITKFHDA-UHFFFAOYSA-N 0 3 164.212 -0.114 50 0 in-vitro ABAAHN NCc1cnc(N2CCOCC2)nc1 12370843 132182895 /nfs/dbraw/zinc/18/28/95/132182895.db2.gz ZRVZFCDHVHWOIY-UHFFFAOYSA-N 0 3 194.238 -0.228 50 0 in-vitro ABAAHN Cn1ncc(N2CCNCC2)cc1=O 19093219 132183594 /nfs/dbraw/zinc/18/35/94/132183594.db2.gz JXXVCVQPIYYAEM-UHFFFAOYSA-N 0 3 194.238 -0.810 50 0 ABAAHN Cc1cc(N2CCNCC2)nc(N)n1 15418419 132183957 /nfs/dbraw/zinc/18/39/57/132183957.db2.gz JVBXKKVXYCSITR-UHFFFAOYSA-N 0 3 193.254 -0.223 50 0 in-vitro ABAAHN Cc1nnc(N2CCNCC2)nc1C 20394238 132185736 /nfs/dbraw/zinc/18/57/36/132185736.db2.gz AFAPBNUMLPBJGJ-UHFFFAOYSA-N 0 3 193.254 -0.102 50 0 in-vitro ABAAHN NCc1ccc(N2CCOCC2)nn1 21299016 132185976 /nfs/dbraw/zinc/18/59/76/132185976.db2.gz IYDVRNCWATYWKC-UHFFFAOYSA-N 0 3 194.238 -0.228 50 0 ABAAHN O=c1cccc(N2CCNCC2)[nH]1 28227818 132187253 /nfs/dbraw/zinc/18/72/53/132187253.db2.gz RTALRXQAXLTEET-UHFFFAOYSA-N 0 3 179.223 -0.216 50 0 ABAAHN Oc1cnc(N2CCNCC2)nc1 26898689 132187260 /nfs/dbraw/zinc/18/72/60/132187260.db2.gz QLKRAKYZQCJDSA-UHFFFAOYSA-N 0 3 180.211 -0.408 50 0 ABAAHN [O-][n+]1ccccc1N1CCNCC1 38886539 132189535 /nfs/dbraw/zinc/18/95/35/132189535.db2.gz JSBDZSPMYPEPGR-UHFFFAOYSA-N 0 3 179.223 -0.270 50 0 ABAAHN Nc1nccnc1N1CCNCC1 39114177 132189572 /nfs/dbraw/zinc/18/95/72/132189572.db2.gz ZKYQDUPZKFLAKR-UHFFFAOYSA-N 0 3 179.227 -0.532 50 0 in-vitro ABAAHN COc1cncc(N2CCNCC2)n1 39598677 132189892 /nfs/dbraw/zinc/18/98/92/132189892.db2.gz VSARXIPDRASTTK-UHFFFAOYSA-N 0 3 194.238 -0.105 50 0 in-vitro ABAAHN COc1cc(N2CCNCC2)ncn1 40434350 132189961 /nfs/dbraw/zinc/18/99/61/132189961.db2.gz FOINJVBLEDQGKC-UHFFFAOYSA-N 0 3 194.238 -0.105 50 0 in-vitro ABAAHN c1cc(N2CCNCC2)ncn1 40862581 132190758 /nfs/dbraw/zinc/19/07/58/132190758.db2.gz CBQYFXRCWSZCQW-UHFFFAOYSA-N 0 3 164.212 -0.114 50 0 in-vitro ABAAHN Nc1cc(N2CCNCC2)ncn1 44122200 132191592 /nfs/dbraw/zinc/19/15/92/132191592.db2.gz DQBVQFUYRYISFB-UHFFFAOYSA-N 0 3 179.227 -0.532 50 0 ABAAHN c1ncc(N2CCNCC2)cn1 52886653 132192668 /nfs/dbraw/zinc/19/26/68/132192668.db2.gz FECWNGIPDUINQE-UHFFFAOYSA-N 0 3 164.212 -0.114 50 0 in-vitro ABAAHN O=c1ccc(N2CCNCC2)n[nH]1 53943969 132192831 /nfs/dbraw/zinc/19/28/31/132192831.db2.gz YRRIGGVZFKFXEK-UHFFFAOYSA-N 0 3 180.211 -0.408 50 0 in-vitro ABAAHN Cn1ccnc(N2CCNCC2)c1=O 61714764 132193726 /nfs/dbraw/zinc/19/37/26/132193726.db2.gz PCCDYXGPYXLQKZ-UHFFFAOYSA-N 0 3 194.238 -0.810 50 0 in-vitro ABAAHN C[C@H](O)[C@@H]1CNCCO1 80264954 133420202 /nfs/dbraw/zinc/42/02/02/133420202.db2.gz ABZOPRBMPGVISK-WDSKDSINSA-N 0 3 131.175 -0.644 50 0 ABAAHN OCCN(CCO)[C@H]1CCSC1 227165 342931649 /nfs/dbraw/zinc/93/16/49/342931649.db2.gz JGRUAIOTVLKHQX-QMMMGPOBSA-N 0 3 191.296 -0.222 50 0 ABAAHN C[C@H](O)CN(CCO)C[C@@H](C)O 393563 342936697 /nfs/dbraw/zinc/93/66/97/342936697.db2.gz HHKUQCFQGCCLGA-OCAPTIKFSA-N 0 3 177.244 -0.958 50 0 ABAAHN CN(C)CCOCCO 1666607 342955637 /nfs/dbraw/zinc/95/56/37/342955637.db2.gz YSAANLSYLSUVHB-UHFFFAOYSA-N 0 3 133.191 -0.443 50 0 in-vitro ABAAHN CC(C)N1CCN(C(=O)CN)CC1 2599533 342979616 /nfs/dbraw/zinc/97/96/16/342979616.db2.gz XDMDSQSMNHEMBA-UHFFFAOYSA-N 0 3 185.271 -0.502 50 0 in-vitro ABAAHN C[C@@]1(N)CCS(=O)(=O)C1 3866007 342985479 /nfs/dbraw/zinc/98/54/79/342985479.db2.gz QDUADYISMMMVLN-RXMQYKEDSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN Cc1cc(C)[n+]2[n-]c(=O)n(C)c2n1 4671400 342993508 /nfs/dbraw/zinc/99/35/08/342993508.db2.gz PUKZDCKDISOWEW-UHFFFAOYSA-O 0 3 179.203 -0.124 50 0 ABAAHN Cc1cc(C)n(CCN)c(=O)n1 4343316 342991048 /nfs/dbraw/zinc/99/10/48/342991048.db2.gz IDKKEJGBRLXUHN-UHFFFAOYSA-N 0 3 167.212 -0.181 50 0 ABAAHN CC(C)N[C@H]1CS(=O)(=O)C[C@@H]1O 4952635 342996915 /nfs/dbraw/zinc/99/69/15/342996915.db2.gz GRFDEUUYZDTICX-BQBZGAKWSA-N 0 3 193.268 -0.858 50 0 ABAAHN CC(C)N[C@H]1CS(=O)(=O)C[C@H]1O 4952642 342996862 /nfs/dbraw/zinc/99/68/62/342996862.db2.gz GRFDEUUYZDTICX-NKWVEPMBSA-N 0 3 193.268 -0.858 50 0 ABAAHN CN(C)C[C@@H]1CNCCO1 6490384 343015024 /nfs/dbraw/zinc/01/50/24/343015024.db2.gz KNCQHMMKDOIHRT-ZETCQYMHSA-N 0 3 144.218 -0.464 50 0 in-vitro ABAAHN CNCC(=O)NCC1CC1 19389626 343053993 /nfs/dbraw/zinc/05/39/93/343053993.db2.gz DWQCWJGAYLIOTF-UHFFFAOYSA-N 0 3 142.202 -0.268 50 0 ABAAHN CC(C)[C@@H](N)C(=O)N1CCN(C)CC1 19473423 343055651 /nfs/dbraw/zinc/05/56/51/343055651.db2.gz KOJMFUCCWRMSHV-SECBINFHSA-N 0 3 199.298 -0.256 50 0 ABAAHN C[C@H](N)C(=O)NC[C@H]1CCCO1 19472683 343055668 /nfs/dbraw/zinc/05/56/68/343055668.db2.gz ZFXASOMNGMTSDY-NKWVEPMBSA-N 0 3 172.228 -0.371 50 0 in-vitro ABAAHN CNC(=O)[C@@H](N)C(C)C 19487569 343056053 /nfs/dbraw/zinc/05/60/53/343056053.db2.gz OKTIZBDONHCJEL-YFKPBYRVSA-N 0 3 130.191 -0.284 50 0 in-vitro ABAAHN CNC(=O)[C@H](N)C(C)C 19487571 343056510 /nfs/dbraw/zinc/05/65/10/343056510.db2.gz OKTIZBDONHCJEL-RXMQYKEDSA-N 0 3 130.191 -0.284 50 0 in-vitro ABAAHN CCCCNC(=O)CN1CCNCC1 19976550 343065737 /nfs/dbraw/zinc/06/57/37/343065737.db2.gz VNMUJPPKLVSAAH-UHFFFAOYSA-N 0 3 199.298 -0.192 50 0 in-vitro ABAAHN CN(C)CCN1C(=O)C=CC1=O 19972278 343065888 /nfs/dbraw/zinc/06/58/88/343065888.db2.gz MTEYNFUBAMXQME-UHFFFAOYSA-N 0 3 168.196 -0.527 50 0 in-vitro ABAAHN C[C@]12CCC(=O)N1CCN2 20029325 343066402 /nfs/dbraw/zinc/06/64/02/343066402.db2.gz MMWGHXITWAALJO-SSDOTTSWSA-N 0 3 140.186 -0.072 50 0 biogenic ABAAHN CN(C)CCNCC(=O)N(C)C 20056949 343066694 /nfs/dbraw/zinc/06/66/94/343066694.db2.gz PMRNUQQZPBCVLV-UHFFFAOYSA-N 0 3 173.260 -0.774 50 0 ABAAHN Cc1nnc2n1CCNCC2 20442422 343073556 /nfs/dbraw/zinc/07/35/56/343073556.db2.gz ZEFRABOWIHXNKA-UHFFFAOYSA-N 0 3 152.201 -0.268 50 0 ABAAHN CN1CCN(C)[C@H](CO)C1 22035354 343078443 /nfs/dbraw/zinc/07/84/43/343078443.db2.gz ZEHZRJZZIYNPKU-ZETCQYMHSA-N 0 3 144.218 -0.776 50 0 in-vitro ABAAHN CNCC(=O)NCc1cccnc1 20564758 343074414 /nfs/dbraw/zinc/07/44/14/343074414.db2.gz BTSHXNACSZDORW-UHFFFAOYSA-N 0 3 179.223 -0.083 50 0 ABAAHN CC[C@@H]1NCCCNC1=O 23703870 343083995 /nfs/dbraw/zinc/08/39/95/343083995.db2.gz SGCXXMVKFMVWMF-LURJTMIESA-N 0 3 142.202 -0.126 50 0 ABAAHN CC[C@H]1NCCCNC1=O 23703872 343084010 /nfs/dbraw/zinc/08/40/10/343084010.db2.gz SGCXXMVKFMVWMF-ZCFIWIBFSA-N 0 3 142.202 -0.126 50 0 ABAAHN NCc1[nH]nc2c1COCC2 24731324 343086580 /nfs/dbraw/zinc/08/65/80/343086580.db2.gz WNPSCZXFICPTIL-UHFFFAOYSA-N 0 3 153.185 -0.059 50 0 ABAAHN CC(C)S(=O)(=O)CCN 26509262 343088771 /nfs/dbraw/zinc/08/87/71/343088771.db2.gz FPMDQMBQVDRLPN-UHFFFAOYSA-N 0 3 151.231 -0.232 50 0 in-vitro ABAAHN CN(C)[C@@H]1COC[C@@H]1O 26894007 343090449 /nfs/dbraw/zinc/09/04/49/343090449.db2.gz AGZUJWAKYFHDAV-RITPCOANSA-N 0 3 131.175 -0.692 50 0 ABAAHN CN(C)[C@H]1COC[C@H]1O 26894012 343090464 /nfs/dbraw/zinc/09/04/64/343090464.db2.gz AGZUJWAKYFHDAV-NTSWFWBYSA-N 0 3 131.175 -0.692 50 0 ABAAHN CC[C@@H](N)C(=O)NC 33414667 343104581 /nfs/dbraw/zinc/10/45/81/343104581.db2.gz ZHOQLXVRCKUUQZ-SCSAIBSYSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CC[C@H](N)C(=O)NC 33414669 343104598 /nfs/dbraw/zinc/10/45/98/343104598.db2.gz ZHOQLXVRCKUUQZ-BYPYZUCNSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1 34174541 343112400 /nfs/dbraw/zinc/11/24/00/343112400.db2.gz JAYYJZZOYTVNHH-IUCAKERBSA-N 0 3 194.234 -0.597 50 0 in-vitro ABAAHN CN1CCC[C@@H]1C(N)=O 34256744 343114907 /nfs/dbraw/zinc/11/49/07/343114907.db2.gz IGERQMDMYFFQLC-RXMQYKEDSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN CN1CCC[C@H]1C(N)=O 34256746 343114942 /nfs/dbraw/zinc/11/49/42/343114942.db2.gz IGERQMDMYFFQLC-YFKPBYRVSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN CN1CCN(C[C@H]2CNCCO2)CC1 34332154 343116765 /nfs/dbraw/zinc/11/67/65/343116765.db2.gz LVJJADOJEHOLEI-SNVBAGLBSA-N 0 3 199.298 -0.778 50 0 in-vitro ABAAHN CN1CCC[C@@H](N)C1=O 34425126 343118845 /nfs/dbraw/zinc/11/88/45/343118845.db2.gz PSQIHNMCKXPRQQ-RXMQYKEDSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN C[C@H]1NC[C@H]1O 34625758 343124084 /nfs/dbraw/zinc/12/40/84/343124084.db2.gz QIFJASJJDSEUFV-QWWZWVQMSA-N 0 3 87.122 -0.661 50 0 in-vitro ABAAHN C[C@H](N)C(=O)N(C)C1CCOCC1 36321021 343144061 /nfs/dbraw/zinc/14/40/61/343144061.db2.gz JJGWAILBNNILRV-ZETCQYMHSA-N 0 3 186.255 -0.029 50 0 ABAAHN CC(C)[C@@H](N)C(=O)N(C)CCO 37809203 343178413 /nfs/dbraw/zinc/17/84/13/343178413.db2.gz MOTBSQAIEQOAHR-SSDOTTSWSA-N 0 3 174.244 -0.580 50 0 ABAAHN CN(CCO)C(=O)[C@H]1CCCCN1 37809198 343178426 /nfs/dbraw/zinc/17/84/26/343178426.db2.gz DWFQBELGORSPSK-MRVPVSSYSA-N 0 3 186.255 -0.421 50 0 ABAAHN C[C@]1(N)CCCNC1=O 38233844 343186027 /nfs/dbraw/zinc/18/60/27/343186027.db2.gz ZGVJSCUBUTWDFS-LURJTMIESA-N 0 3 128.175 -0.386 50 0 ABAAHN C[C@H]1CCC[C@]1(N)C(N)=O 39064119 343195462 /nfs/dbraw/zinc/19/54/62/343195462.db2.gz WEZBVNVIXKNKOT-CAHLUQPWSA-N 0 3 142.202 -0.011 50 0 in-vitro ABAAHN Cc1cc(NC(=O)CN)on1 42237430 343239173 /nfs/dbraw/zinc/23/91/73/343239173.db2.gz FLLWCSPNRMRAIM-UHFFFAOYSA-N 0 3 155.157 -0.120 50 0 ABAAHN Cc1nnc([C@H]2CNCCO2)[nH]1 43705449 343259609 /nfs/dbraw/zinc/25/96/09/343259609.db2.gz VBDUKNRDDGJJLR-ZCFIWIBFSA-N 0 3 168.200 -0.226 50 0 in-vitro ABAAHN Cc1nnc([C@H]2C[NH2+]CCO2)[n-]1 43705449 343259610 /nfs/dbraw/zinc/25/96/10/343259610.db2.gz VBDUKNRDDGJJLR-ZCFIWIBFSA-N 0 3 168.200 -0.226 50 0 in-vitro ABAAHN C[N@@H+]1CCc2nc(N)[n-]c(=O)c2C1 49474141 343275790 /nfs/dbraw/zinc/27/57/90/343275790.db2.gz MAXFQSGEUNVUJP-UHFFFAOYSA-N 0 3 180.211 -0.660 50 0 ABAAHN C[N@H+]1CCc2nc(N)[n-]c(=O)c2C1 49474141 343275791 /nfs/dbraw/zinc/27/57/91/343275791.db2.gz MAXFQSGEUNVUJP-UHFFFAOYSA-N 0 3 180.211 -0.660 50 0 ABAAHN C[C@H](CN)S(C)(=O)=O 58035901 343338631 /nfs/dbraw/zinc/33/86/31/343338631.db2.gz PXTJZUBIUFLKMD-SCSAIBSYSA-N 0 3 137.204 -0.622 50 0 in-vitro ABAAHN CC1(C)C[C@@](N)(C(N)=O)CCO1 69542865 343425746 /nfs/dbraw/zinc/42/57/46/343425746.db2.gz KYQOQARDCCCKKI-MRVPVSSYSA-N 0 3 172.228 -0.242 50 0 ABAAHN CN[C@H]1CCCS(=O)(=O)C1 68939219 343415738 /nfs/dbraw/zinc/41/57/38/343415738.db2.gz RPLRJEFUMDPMSZ-LURJTMIESA-N 0 3 163.242 -0.217 50 0 ABAAHN CN1CCn2nc(N)cc2C1 91692441 343677883 /nfs/dbraw/zinc/67/78/83/343677883.db2.gz RWSWNQOCJVPCMF-UHFFFAOYSA-N 0 3 152.201 -0.089 50 0 in-vitro ABAAHN CN1CCC[C@H]1C(=O)N1CCNCC1 95367908 343683890 /nfs/dbraw/zinc/68/38/90/343683890.db2.gz AMYCICQYTOATBX-VIFPVBQESA-N 0 3 197.282 -0.488 50 0 ABAAHN CN1CCC[C@@H]1C(=O)N1CCNCC1 95367907 343683897 /nfs/dbraw/zinc/68/38/97/343683897.db2.gz AMYCICQYTOATBX-SECBINFHSA-N 0 3 197.282 -0.488 50 0 ABAAHN CCn1nccc1CNCCO 96524381 343698223 /nfs/dbraw/zinc/69/82/23/343698223.db2.gz QJMRSLKJLUXVNL-UHFFFAOYSA-N 0 3 169.228 -0.015 50 0 in-vitro ABAAHN C1CC2(COC2)N1 71766882 166085686 /nfs/dbraw/zinc/08/56/86/166085686.db2.gz BCIIWQHRWPXARK-UHFFFAOYSA-N 0 3 99.133 -0.251 50 0 in-vitro ABAAHN C1CC2(CNC2)O1 82048396 166086033 /nfs/dbraw/zinc/08/60/33/166086033.db2.gz ZPJGOWOMUISLPL-UHFFFAOYSA-N 0 3 99.133 -0.251 50 0 in-vitro ABAAHN C1CN(C2COC2)CC2(CC2)N1 167481486 166093307 /nfs/dbraw/zinc/09/33/07/166093307.db2.gz VELDAPGMNRUVDW-UHFFFAOYSA-N 0 3 168.240 -0.177 50 0 ABAAHN C1C[NH2+]C[C@H](c2nn[n-]n2)C1 38665303 166098605 /nfs/dbraw/zinc/09/86/05/166098605.db2.gz LKEFVXLZSZMMMT-RXMQYKEDSA-N 0 3 153.189 -0.333 50 0 in-vitro ABAAHN C1CO[C@H](CN2CCOCC2)CN1 34332155 166099205 /nfs/dbraw/zinc/09/92/05/166099205.db2.gz CQIYYFXLZYNRPG-VIFPVBQESA-N 0 3 186.255 -0.693 50 0 ABAAHN C1COCOCCN1 34561822 166099798 /nfs/dbraw/zinc/09/97/98/166099798.db2.gz WNZTUPZDDWBVIM-UHFFFAOYSA-N 0 3 117.148 -0.420 50 0 in-vitro ABAAHN C1COCN1 32190427 166100257 /nfs/dbraw/zinc/10/02/57/166100257.db2.gz WYNCHZVNFNFDNH-UHFFFAOYSA-N 0 3 73.095 -0.436 50 0 in-vitro ABAAHN C1COCCN1 1699948 166100276 /nfs/dbraw/zinc/10/02/76/166100276.db2.gz YNAVUWVOSKDBBP-UHFFFAOYSA-N 0 3 87.122 -0.394 50 0 endogenous,in-man ABAAHN C1CO[C@@H]2C[C@@H]2N1 57219031 166100423 /nfs/dbraw/zinc/10/04/23/166100423.db2.gz TWWBQCNHUYGMJP-CRCLSJGQSA-N 0 3 99.133 -0.253 50 0 in-vitro ABAAHN C1CO[C@@H]2COCC[C@H]2N1 24181233 166100687 /nfs/dbraw/zinc/10/06/87/166100687.db2.gz PMVVAENUEIYCPG-RNFRBKRXSA-N 0 3 143.186 -0.236 50 0 ABAAHN C1CO[C@@H]2COCC[C@@H]2N1 24181227 166100817 /nfs/dbraw/zinc/10/08/17/166100817.db2.gz PMVVAENUEIYCPG-NKWVEPMBSA-N 0 3 143.186 -0.236 50 0 ABAAHN C1CO[C@@]2(CCOC2)CN1 78885427 166101268 /nfs/dbraw/zinc/10/12/68/166101268.db2.gz LTLZZAFFIDPZTG-ZETCQYMHSA-N 0 3 143.186 -0.235 50 0 in-vitro ABAAHN C1CO[C@@H](CN2CCOCC2)CN1 34332156 166101394 /nfs/dbraw/zinc/10/13/94/166101394.db2.gz CQIYYFXLZYNRPG-SECBINFHSA-N 0 3 186.255 -0.693 50 0 ABAAHN C1COC2(CN1)COC2 67176095 166101642 /nfs/dbraw/zinc/10/16/42/166101642.db2.gz IOSOHRRBMBVUNY-UHFFFAOYSA-N 0 3 129.159 -0.625 50 0 in-vitro ABAAHN C1CO[C@]2(CCOC2)CN1 78885428 166102215 /nfs/dbraw/zinc/10/22/15/166102215.db2.gz LTLZZAFFIDPZTG-SSDOTTSWSA-N 0 3 143.186 -0.235 50 0 in-vitro ABAAHN C1CO[C@H]2COCC[C@@H]2N1 24181230 166103338 /nfs/dbraw/zinc/10/33/38/166103338.db2.gz PMVVAENUEIYCPG-BQBZGAKWSA-N 0 3 143.186 -0.236 50 0 ABAAHN C1CO[C@H]2COCC[C@H]2N1 24181236 166103764 /nfs/dbraw/zinc/10/37/64/166103764.db2.gz PMVVAENUEIYCPG-RQJHMYQMSA-N 0 3 143.186 -0.236 50 0 ABAAHN C1CO[C@H]2C[C@H]2N1 57219032 166104541 /nfs/dbraw/zinc/10/45/41/166104541.db2.gz TWWBQCNHUYGMJP-UHNVWZDZSA-N 0 3 99.133 -0.253 50 0 in-vitro ABAAHN C1CSC(N2CCNCC2)=N1 83340081 166104675 /nfs/dbraw/zinc/10/46/75/166104675.db2.gz VACVMVQDNTVDAX-UHFFFAOYSA-N 0 3 171.269 -0.006 50 0 ABAAHN C1C[C@H](c2nn[n-]n2)C[NH2+]1 51951638 166107620 /nfs/dbraw/zinc/10/76/20/166107620.db2.gz VYQMPDFYNWSLGY-BYPYZUCNSA-N 0 3 139.162 -0.723 50 0 in-vitro ABAAHN C1Cc2nn[nH]c2CN1 71790279 166109088 /nfs/dbraw/zinc/10/90/88/166109088.db2.gz GIIMNWTYRGWBNQ-UHFFFAOYSA-N 0 3 124.147 -0.550 50 0 in-vitro ABAAHN C1Cc2n[nH]nc2CN1 71790279 166109094 /nfs/dbraw/zinc/10/90/94/166109094.db2.gz GIIMNWTYRGWBNQ-UHFFFAOYSA-N 0 3 124.147 -0.550 50 0 in-vitro ABAAHN CC(=O)CC[C@H](N)C(N)=O 6761311 166241554 /nfs/dbraw/zinc/24/15/54/166241554.db2.gz AULUINXDLCVMOX-YFKPBYRVSA-N 0 3 144.174 -0.832 50 0 ABAAHN CC(=O)C[C@H]1COCCN1 76575833 166246519 /nfs/dbraw/zinc/24/65/19/166246519.db2.gz SCWSTFVHMXJAOX-ZETCQYMHSA-N 0 3 143.186 -0.046 50 0 in-vitro ABAAHN CC(=O)N1CC(N)C1 71372465 166258031 /nfs/dbraw/zinc/25/80/31/166258031.db2.gz YUJHTWYBKVAQEN-UHFFFAOYSA-N 0 3 114.148 -0.824 50 0 in-vitro ABAAHN CC(=O)N1CCCNCC1 4521106 166260041 /nfs/dbraw/zinc/26/00/41/166260041.db2.gz TWJPZMYNUBAUGA-UHFFFAOYSA-N 0 3 142.202 -0.172 50 0 in-vitro ABAAHN CC(=O)[N-]C1=[NH+]CCCN1C 3075397 166268420 /nfs/dbraw/zinc/26/84/20/166268420.db2.gz ZCXZOKDVNQWKLF-UHFFFAOYSA-N 0 3 155.201 -0.186 50 0 ABAAHN CC(=O)NC[C@H]1CNCCO1 35218764 166274454 /nfs/dbraw/zinc/27/44/54/166274454.db2.gz UGPSGKBXOZVVCV-SSDOTTSWSA-N 0 3 158.201 -0.889 50 0 in-vitro ABAAHN CC(=O)NC[C@@H]1CNCCO1 35218762 166274804 /nfs/dbraw/zinc/27/48/04/166274804.db2.gz UGPSGKBXOZVVCV-ZETCQYMHSA-N 0 3 158.201 -0.889 50 0 in-vitro ABAAHN CC(=O)[C@@H](N)Cc1cnc[nH]1 3650070 166297710 /nfs/dbraw/zinc/29/77/10/166297710.db2.gz BLKFEXKSMJLHDD-ZETCQYMHSA-N 0 3 153.185 -0.132 50 0 ABAAHN CC(=O)[C@@H](C)N 6468719 166298215 /nfs/dbraw/zinc/29/82/15/166298215.db2.gz OLYWGXUJESDUAC-GSVOUGTGSA-N 0 3 87.122 -0.077 50 0 in-vitro ABAAHN CC(=O)[C@H](C)N 6467705 166305261 /nfs/dbraw/zinc/30/52/61/166305261.db2.gz OLYWGXUJESDUAC-VKHMYHEASA-N 0 3 87.122 -0.077 50 0 in-vitro ABAAHN CC(=O)[C@H](N)Cc1cnc[nH]1 3650068 166308662 /nfs/dbraw/zinc/30/86/62/166308662.db2.gz BLKFEXKSMJLHDD-SSDOTTSWSA-N 0 3 153.185 -0.132 50 0 ABAAHN CC(C)(C(N)=O)N1CCNCC1 37945640 166342857 /nfs/dbraw/zinc/34/28/57/166342857.db2.gz UVQCDRALXOGZQF-UHFFFAOYSA-N 0 3 171.244 -0.845 50 0 in-vitro ABAAHN CC(C)(C)NC(=O)CN 4207149 166362200 /nfs/dbraw/zinc/36/22/00/166362200.db2.gz VNFJIBZRKDALBZ-UHFFFAOYSA-N 0 3 130.191 -0.140 50 0 in-vitro ABAAHN CC(C)(C)NC(=O)[C@@H]1CNCCN1 26893390 166363025 /nfs/dbraw/zinc/36/30/25/166363025.db2.gz OEZDMLLCIUSINT-ZETCQYMHSA-N 0 3 185.271 -0.538 50 0 in-vitro ABAAHN CC(C)(C)NC(=O)CN1CCNCC1 19976678 166363527 /nfs/dbraw/zinc/36/35/27/166363527.db2.gz ZMEAITXOZDERTM-UHFFFAOYSA-N 0 3 199.298 -0.194 50 0 in-vitro ABAAHN CC(C)(C)NS(=O)(=O)CCN 11584656 166365782 /nfs/dbraw/zinc/36/57/82/166365782.db2.gz RCKRAFLGAVAWLS-UHFFFAOYSA-N 0 3 180.273 -0.337 50 0 in-vitro ABAAHN CC(C)(C)OC(=O)N[C@H](CN)CO 83341570 166370233 /nfs/dbraw/zinc/37/02/33/166370233.db2.gz CUFWQCDBEALMAQ-ZCFIWIBFSA-N 0 3 190.243 -0.169 50 0 ABAAHN CC(C)(C)OC(=O)N[C@@H](CN)CO 218625148 166370286 /nfs/dbraw/zinc/37/02/86/166370286.db2.gz CUFWQCDBEALMAQ-LURJTMIESA-N 0 3 190.243 -0.169 50 0 ABAAHN CC(C)(C)OC(=O)[C@@H](O)CN 83825223 166371533 /nfs/dbraw/zinc/37/15/33/166371533.db2.gz IYRULVWLVRRRIS-YFKPBYRVSA-N 0 3 161.201 -0.352 50 0 ABAAHN CC(C)(C)OC(=O)[C@H](O)CN 83825221 166371639 /nfs/dbraw/zinc/37/16/39/166371639.db2.gz IYRULVWLVRRRIS-RXMQYKEDSA-N 0 3 161.201 -0.352 50 0 ABAAHN CC(C)(C)[C@H](N)C(N)=O 13351723 166379809 /nfs/dbraw/zinc/37/98/09/166379809.db2.gz QCVCCWSPZIUXEA-SCSAIBSYSA-N 0 3 130.191 -0.155 50 0 in-vitro ABAAHN CC(C)(CN)S(C)(=O)=O 52788907 166394671 /nfs/dbraw/zinc/39/46/71/166394671.db2.gz JKSYLPNQMALDRP-UHFFFAOYSA-N 0 3 151.231 -0.232 50 0 in-vitro ABAAHN CC(C)(CO)NC(=O)C(C)(C)N 40920633 166396629 /nfs/dbraw/zinc/39/66/29/166396629.db2.gz XWHCUJQZILEWKU-UHFFFAOYSA-N 0 3 174.244 -0.389 50 0 ABAAHN CC(C)(N)C(=O)NCCCO 34249558 166398380 /nfs/dbraw/zinc/39/83/80/166398380.db2.gz MUGIGXZITOTTOB-UHFFFAOYSA-N 0 3 160.217 -0.778 50 0 ABAAHN CC(C)(N)C(=O)N1CC[C@H](O)C1 42783701 166398982 /nfs/dbraw/zinc/39/89/82/166398982.db2.gz GANLRGFGXHOBJB-LURJTMIESA-N 0 3 172.228 -0.683 50 0 ABAAHN CC(C)(N)C(=O)N1CCOCC1 19672349 166399200 /nfs/dbraw/zinc/39/92/00/166399200.db2.gz SPPYGZLFIWWRKS-UHFFFAOYSA-N 0 3 172.228 -0.418 50 0 in-vitro ABAAHN CC(C)(N)C(=O)N1CCC(O)CC1 40920280 166399487 /nfs/dbraw/zinc/39/94/87/166399487.db2.gz ZTOBLGJJUDAPRD-UHFFFAOYSA-N 0 3 186.255 -0.293 50 0 in-vitro ABAAHN CC(C)CNC(=O)CN1CCNCC1 19976553 166467179 /nfs/dbraw/zinc/46/71/79/166467179.db2.gz KZOJMUSNCXUPRF-UHFFFAOYSA-N 0 3 199.298 -0.336 50 0 in-vitro ABAAHN CC(C)CNC(=O)CN 11956597 166467492 /nfs/dbraw/zinc/46/74/92/166467492.db2.gz RRSSLJCGIBNHIW-UHFFFAOYSA-N 0 3 130.191 -0.283 50 0 in-vitro ABAAHN CC(C)[C@@H](N)C(=O)NCCO 37468771 166577753 /nfs/dbraw/zinc/57/77/53/166577753.db2.gz YGXOCCKTFXPKPQ-ZCFIWIBFSA-N 0 3 160.217 -0.922 50 0 ABAAHN CC(C)[C@H](N)C(=O)N1CC[C@H](O)C1 42783695 166606896 /nfs/dbraw/zinc/60/68/96/166606896.db2.gz SNYWLGMXKDGXMA-YUMQZZPRSA-N 0 3 186.255 -0.437 50 0 ABAAHN CC1(CN)OCCO1 19779168 166703454 /nfs/dbraw/zinc/70/34/54/166703454.db2.gz BVVSUFVLGBJYOR-UHFFFAOYSA-N 0 3 117.148 -0.292 50 0 in-vitro ABAAHN CCCNC(=O)CNC 2641111 166978255 /nfs/dbraw/zinc/97/82/55/166978255.db2.gz MBENNMIHCNYUJD-UHFFFAOYSA-N 0 3 130.191 -0.268 50 0 in-vitro ABAAHN CCCN[C@@H]1CC(=O)NC1=O 34578490 166994994 /nfs/dbraw/zinc/99/49/94/166994994.db2.gz ISCOKDCBGVPLPL-RXMQYKEDSA-N 0 3 156.185 -0.599 50 0 in-vitro ABAAHN CCCN[C@H]1CS(=O)(=O)C[C@H]1O 4226938 167002115 /nfs/dbraw/zinc/00/21/15/167002115.db2.gz USKDSTKQCUZVGP-NKWVEPMBSA-N 0 3 193.268 -0.856 50 0 ABAAHN CCCN[C@H]1CS(=O)(=O)C[C@@H]1O 4226936 167003348 /nfs/dbraw/zinc/00/33/48/167003348.db2.gz USKDSTKQCUZVGP-BQBZGAKWSA-N 0 3 193.268 -0.856 50 0 ABAAHN CCCN[C@H]1CC(=O)NC1=O 100294740 167003430 /nfs/dbraw/zinc/00/34/30/167003430.db2.gz ISCOKDCBGVPLPL-YFKPBYRVSA-N 0 3 156.185 -0.599 50 0 in-vitro ABAAHN CCC[C@@H](N)C(=O)NC 36872597 167043428 /nfs/dbraw/zinc/04/34/28/167043428.db2.gz NCPLOFZQPMSMOH-RXMQYKEDSA-N 0 3 130.191 -0.140 50 0 in-vitro ABAAHN CCC[C@@H](N)C(=O)N1CCOCC1 36872567 167043899 /nfs/dbraw/zinc/04/38/99/167043899.db2.gz UQDNWVCSMCKRHZ-MRVPVSSYSA-N 0 3 186.255 -0.027 50 0 ABAAHN CCC[C@@H](N)C(N)=O 13541928 167044405 /nfs/dbraw/zinc/04/44/05/167044405.db2.gz UZRUKLJLGXLGDM-SCSAIBSYSA-N 0 3 116.164 -0.401 50 0 ABAAHN CCC[C@@H](N)C(=O)NCCOC 36872583 167045745 /nfs/dbraw/zinc/04/57/45/167045745.db2.gz UMOSROLOTHOBJI-SSDOTTSWSA-N 0 3 174.244 -0.124 50 0 ABAAHN CCC[C@H](N)C(=O)NC 36872596 167079376 /nfs/dbraw/zinc/07/93/76/167079376.db2.gz NCPLOFZQPMSMOH-YFKPBYRVSA-N 0 3 130.191 -0.140 50 0 in-vitro ABAAHN CCC[C@H](N)C(N)=O 2047540 167079554 /nfs/dbraw/zinc/07/95/54/167079554.db2.gz UZRUKLJLGXLGDM-BYPYZUCNSA-N 0 3 116.164 -0.401 50 0 ABAAHN CCC[C@H](N)C(=O)N1CCOCC1 36872566 167080582 /nfs/dbraw/zinc/08/05/82/167080582.db2.gz UQDNWVCSMCKRHZ-QMMMGPOBSA-N 0 3 186.255 -0.027 50 0 ABAAHN CCC[C@H](N)[C@@H](O)C(=O)NC1CC1 71973278 167081957 /nfs/dbraw/zinc/08/19/57/167081957.db2.gz DRNGSSWBFKDSEE-JGVFFNPUSA-N 0 3 186.255 -0.247 50 0 in-vitro ABAAHN CCC[C@H](N)[C@H](O)C(=O)NC1CC1 71973277 167082895 /nfs/dbraw/zinc/08/28/95/167082895.db2.gz DRNGSSWBFKDSEE-YUMQZZPRSA-N 0 3 186.255 -0.247 50 0 in-vitro ABAAHN CCCN[C@H]1CC(=O)N(C)C1=O 102664637 167003007 /nfs/dbraw/zinc/00/30/07/167003007.db2.gz DLIUQBXEHKZQEP-LURJTMIESA-N 0 3 170.212 -0.257 50 0 in-vitro ABAAHN CCN(C)C(=O)CN 34537009 167130403 /nfs/dbraw/zinc/13/04/03/167130403.db2.gz WBMJXASBKMWZQP-UHFFFAOYSA-N 0 3 116.164 -0.577 50 0 in-vitro ABAAHN CCN(C)C(=O)[C@@H](C)N 37078906 167137167 /nfs/dbraw/zinc/13/71/67/167137167.db2.gz UHCQHIZULCAGTJ-RXMQYKEDSA-N 0 3 130.191 -0.188 50 0 in-vitro ABAAHN CCN(C)C(=O)[C@H](C)N 37078908 167137976 /nfs/dbraw/zinc/13/79/76/167137976.db2.gz UHCQHIZULCAGTJ-YFKPBYRVSA-N 0 3 130.191 -0.188 50 0 in-vitro ABAAHN CCN(CC)C(=O)CN1CCNCC1 19976668 167161817 /nfs/dbraw/zinc/16/18/17/167161817.db2.gz FNQIGZCNEFCPID-UHFFFAOYSA-N 0 3 199.298 -0.240 50 0 in-vitro ABAAHN CCN(CC)C(=O)CN 1715273 167162144 /nfs/dbraw/zinc/16/21/44/167162144.db2.gz CEHVLIKQGJYEJA-UHFFFAOYSA-N 0 3 130.191 -0.187 50 0 in-vitro ABAAHN CCN(CC)CCNN 19167078 167166521 /nfs/dbraw/zinc/16/65/21/167166521.db2.gz ANNHHDONMUBVSB-UHFFFAOYSA-N 0 3 131.223 -0.209 50 0 ABAAHN CCN(CC)S(=O)(=O)CCN 11755703 167168482 /nfs/dbraw/zinc/16/84/82/167168482.db2.gz KGXYZAAPAACSCO-UHFFFAOYSA-N 0 3 180.273 -0.383 50 0 in-vitro ABAAHN CCN(CC)c1nc(N)nc(N)n1 1869706 167177787 /nfs/dbraw/zinc/17/77/87/167177787.db2.gz LLOVZIWCKUWRTA-UHFFFAOYSA-N 0 3 182.231 -0.118 50 0 in-vitro ABAAHN CCN(CCO)C(=O)[C@H](C)N 37809360 167183164 /nfs/dbraw/zinc/18/31/64/167183164.db2.gz PBMCHYFHZZLZGW-LURJTMIESA-N 0 3 160.217 -0.826 50 0 ABAAHN CCN(CCO)C(=O)[C@H](N)C(C)C 37809344 167183497 /nfs/dbraw/zinc/18/34/97/167183497.db2.gz VSFZXZYXTUZTCN-MRVPVSSYSA-N 0 3 188.271 -0.190 50 0 ABAAHN CCN(CCO)C(=O)C(C)(C)N 40923494 167184303 /nfs/dbraw/zinc/18/43/03/167184303.db2.gz JOBMJBNRWWWSJG-UHFFFAOYSA-N 0 3 174.244 -0.436 50 0 ABAAHN CCN(CCO)C(=O)CNC 37809374 167184410 /nfs/dbraw/zinc/18/44/10/167184410.db2.gz WUMXYEZTLLXEDD-UHFFFAOYSA-N 0 3 160.217 -0.953 50 0 ABAAHN CCN(CCO)C(=O)[C@@H](C)N 37809359 167185437 /nfs/dbraw/zinc/18/54/37/167185437.db2.gz PBMCHYFHZZLZGW-ZCFIWIBFSA-N 0 3 160.217 -0.826 50 0 ABAAHN CCN(CCO)C(=O)[C@@H](N)C(C)C 37809345 167185569 /nfs/dbraw/zinc/18/55/69/167185569.db2.gz VSFZXZYXTUZTCN-QMMMGPOBSA-N 0 3 188.271 -0.190 50 0 ABAAHN CCN(CCO)CCO 388074 167185649 /nfs/dbraw/zinc/18/56/49/167185649.db2.gz AKNUHUCEWALCOI-UHFFFAOYSA-N 0 3 133.191 -0.707 50 0 in-vitro ABAAHN CCN(OC)C(=O)CN 307224577 167195873 /nfs/dbraw/zinc/19/58/73/167195873.db2.gz BPNNTDBVGUXXAK-UHFFFAOYSA-N 0 3 132.163 -0.645 50 0 ABAAHN CCN1C(=O)[C@@H]2CNCCN2C1=O 72312165 167197302 /nfs/dbraw/zinc/19/73/02/167197302.db2.gz SXPRZUFKMNJJGQ-LURJTMIESA-N 0 3 183.211 -0.758 50 0 in-vitro ABAAHN CCN1CC(CO)C1 84988677 167198287 /nfs/dbraw/zinc/19/82/87/167198287.db2.gz XZCAVLNFEPTZLO-UHFFFAOYSA-N 0 3 115.176 -0.070 50 0 in-vitro ABAAHN CCN1C(=O)[C@H]2CNCCN2C1=O 72312166 167198565 /nfs/dbraw/zinc/19/85/65/167198565.db2.gz SXPRZUFKMNJJGQ-ZCFIWIBFSA-N 0 3 183.211 -0.758 50 0 in-vitro ABAAHN CCN1CCN(C(=O)CN)CC1 11956637 167211110 /nfs/dbraw/zinc/21/11/10/167211110.db2.gz WPFYTYMNLMYXOM-UHFFFAOYSA-N 0 3 171.244 -0.891 50 0 in-vitro ABAAHN CCN1CCN(CCO)CC1 19785886 167214002 /nfs/dbraw/zinc/21/40/02/167214002.db2.gz HYSZWUPCSXTPSX-UHFFFAOYSA-N 0 3 158.245 -0.384 50 0 in-vitro ABAAHN CCN1CCNCCC1=O 23704293 167214895 /nfs/dbraw/zinc/21/48/95/167214895.db2.gz MUZZVHRAFQCTNF-UHFFFAOYSA-N 0 3 142.202 -0.172 50 0 ABAAHN CCN1CC[C@@H](N)C1=O 49647728 167219839 /nfs/dbraw/zinc/21/98/39/167219839.db2.gz LTRSWULNHPZNJM-RXMQYKEDSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN CCN1CC[C@H](N)C1=O 49647727 167222477 /nfs/dbraw/zinc/22/24/77/167222477.db2.gz LTRSWULNHPZNJM-YFKPBYRVSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN CCN1C[C@H](CN)OC1=O 82409214 167226836 /nfs/dbraw/zinc/22/68/36/167226836.db2.gz NENLJFGOBLUMHH-YFKPBYRVSA-N 0 3 144.174 -0.214 50 0 ABAAHN CCN1C[C@@H](CN)OC1=O 82409215 167228721 /nfs/dbraw/zinc/22/87/21/167228721.db2.gz NENLJFGOBLUMHH-RXMQYKEDSA-N 0 3 144.174 -0.214 50 0 ABAAHN CCNC(=O)C1(N)CC1 83339440 167232971 /nfs/dbraw/zinc/23/29/71/167232971.db2.gz JOUGVEHTWHYJAF-UHFFFAOYSA-N 0 3 128.175 -0.386 50 0 ABAAHN CCNC(=O)CN 4205454 167233996 /nfs/dbraw/zinc/23/39/96/167233996.db2.gz QCQZFSUBYDWVBG-UHFFFAOYSA-N 0 3 102.137 -0.919 50 0 in-vitro ABAAHN CCNC(=O)CCN1CCN(C)CC1 223246912 167235172 /nfs/dbraw/zinc/23/51/72/167235172.db2.gz JXKMFFMZWHDOIZ-UHFFFAOYSA-N 0 3 199.298 -0.240 50 0 ABAAHN CCNC(=O)C(C)(C)N 40912422 167235323 /nfs/dbraw/zinc/23/53/23/167235323.db2.gz IQWONILGYUSUBD-UHFFFAOYSA-N 0 3 130.191 -0.140 50 0 in-vitro ABAAHN CCNC(=O)CNC[C@@H]1CCCO1 20055545 167238081 /nfs/dbraw/zinc/23/80/81/167238081.db2.gz JMAMLFQWRPOPLC-QMMMGPOBSA-N 0 3 186.255 -0.109 50 0 ABAAHN CCNC(=O)CNC[C@H]1CCCO1 20055547 167238435 /nfs/dbraw/zinc/23/84/35/167238435.db2.gz JMAMLFQWRPOPLC-MRVPVSSYSA-N 0 3 186.255 -0.109 50 0 ABAAHN CCNC(=O)CNC 8729988 167238906 /nfs/dbraw/zinc/23/89/06/167238906.db2.gz UFCBSRMTKKKHRE-UHFFFAOYSA-N 0 3 116.164 -0.658 50 0 in-vitro ABAAHN CCNC(=O)CN1CCNCC1 22934499 167239277 /nfs/dbraw/zinc/23/92/77/167239277.db2.gz RJUPRYFFXQYDFM-UHFFFAOYSA-N 0 3 171.244 -0.972 50 0 in-vitro ABAAHN CCNC(=O)NCCN(C)C 3265319 167242778 /nfs/dbraw/zinc/24/27/78/167242778.db2.gz KVZNSCWDFPBNTD-UHFFFAOYSA-N 0 3 159.233 -0.133 50 0 ABAAHN CCNC(=O)[C@@H](C)N 4206147 167246642 /nfs/dbraw/zinc/24/66/42/167246642.db2.gz SKPCTMWFLGENTL-SCSAIBSYSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CCNC(=O)[C@H](C)N 4206149 167249129 /nfs/dbraw/zinc/24/91/29/167249129.db2.gz SKPCTMWFLGENTL-BYPYZUCNSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CCNC(=O)[C@@H](N)CC 36871032 167249754 /nfs/dbraw/zinc/24/97/54/167249754.db2.gz PUUMKAKVWBYGDZ-YFKPBYRVSA-N 0 3 130.191 -0.140 50 0 ABAAHN CCNC(=O)[C@H](C)N1CCNCC1 20385791 167250323 /nfs/dbraw/zinc/25/03/23/167250323.db2.gz VJXUDQAHKKFTBL-QMMMGPOBSA-N 0 3 185.271 -0.584 50 0 ABAAHN CCNC(=O)[C@H](N)CC 36871033 167250511 /nfs/dbraw/zinc/25/05/11/167250511.db2.gz PUUMKAKVWBYGDZ-RXMQYKEDSA-N 0 3 130.191 -0.140 50 0 ABAAHN CCNCC(=O)NCC 3349662 167258951 /nfs/dbraw/zinc/25/89/51/167258951.db2.gz QXEXBEVZURKZKK-UHFFFAOYSA-N 0 3 130.191 -0.268 50 0 in-vitro ABAAHN CCNCC(=O)N[C@H](C)COC 44294688 167258959 /nfs/dbraw/zinc/25/89/59/167258959.db2.gz PVUCMNUFHRBTOL-SSDOTTSWSA-N 0 3 174.244 -0.253 50 0 ABAAHN CCNCC(=O)N[C@@H](C)COC 44294684 167259422 /nfs/dbraw/zinc/25/94/22/167259422.db2.gz PVUCMNUFHRBTOL-ZETCQYMHSA-N 0 3 174.244 -0.253 50 0 ABAAHN CCNCC(=O)NC 19404242 167259676 /nfs/dbraw/zinc/25/96/76/167259676.db2.gz CTWKDSQETUYEAI-UHFFFAOYSA-N 0 3 116.164 -0.658 50 0 ABAAHN CCNCC(=O)NCCCOC 42205363 167259874 /nfs/dbraw/zinc/25/98/74/167259874.db2.gz RUZVWKCBKDNBOS-UHFFFAOYSA-N 0 3 174.244 -0.251 50 0 ABAAHN CCNCC(=O)N(C)C 19398740 167260090 /nfs/dbraw/zinc/26/00/90/167260090.db2.gz RBQCQPDRIQZDJN-UHFFFAOYSA-N 0 3 130.191 -0.316 50 0 in-vitro ABAAHN CCNC1COC1 82487786 167260381 /nfs/dbraw/zinc/26/03/81/167260381.db2.gz PKGRGAFKWPUUJW-UHFFFAOYSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN CCNCC(N)=O 3075375 167263458 /nfs/dbraw/zinc/26/34/58/167263458.db2.gz SNFFHBJWQFQMBC-UHFFFAOYSA-N 0 3 102.137 -0.919 50 0 in-vitro ABAAHN CCNCCS(C)(=O)=O 37489558 167269566 /nfs/dbraw/zinc/26/95/66/167269566.db2.gz IINVIBZCXWVCAO-UHFFFAOYSA-N 0 3 151.231 -0.360 50 0 in-vitro ABAAHN CCN[C@@H](C)C(N)=O 20308068 167279898 /nfs/dbraw/zinc/27/98/98/167279898.db2.gz ABRZPTWMDNJLMD-BYPYZUCNSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CCN[C@@H](C)C(=O)NC 20308078 167280620 /nfs/dbraw/zinc/28/06/20/167280620.db2.gz VXVXQZFNAZMMBW-YFKPBYRVSA-N 0 3 130.191 -0.270 50 0 ABAAHN CCN[C@@H]1CC(=O)NC1=O 100608332 167286611 /nfs/dbraw/zinc/28/66/11/167286611.db2.gz XLNDPYUHSNCDIZ-SCSAIBSYSA-N 0 3 142.158 -0.989 50 0 in-vitro ABAAHN CCN[C@@H]1CCNC1=O 70560783 167289653 /nfs/dbraw/zinc/28/96/53/167289653.db2.gz RMQGWKNXRVMQAN-RXMQYKEDSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN CCN[C@@H]1CCS(=O)(=O)C1 3866027 167291480 /nfs/dbraw/zinc/29/14/80/167291480.db2.gz BNVNYCSJNTUPFM-ZCFIWIBFSA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CCN[C@H](C)C(=O)NC 20308080 167293162 /nfs/dbraw/zinc/29/31/62/167293162.db2.gz VXVXQZFNAZMMBW-RXMQYKEDSA-N 0 3 130.191 -0.270 50 0 ABAAHN CCN[C@H](C)C(N)=O 20308070 167296397 /nfs/dbraw/zinc/29/63/97/167296397.db2.gz ABRZPTWMDNJLMD-SCSAIBSYSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CCN[C@H]1CCNC1=O 70560784 167301940 /nfs/dbraw/zinc/30/19/40/167301940.db2.gz RMQGWKNXRVMQAN-YFKPBYRVSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN CCN[C@H]1CC(=O)NC1=O 36853406 167302239 /nfs/dbraw/zinc/30/22/39/167302239.db2.gz XLNDPYUHSNCDIZ-BYPYZUCNSA-N 0 3 142.158 -0.989 50 0 in-vitro ABAAHN CCN[C@H]1CCS(=O)(=O)C1 3866028 167304322 /nfs/dbraw/zinc/30/43/22/167304322.db2.gz BNVNYCSJNTUPFM-LURJTMIESA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CCN1CCC[C@H]1C(N)=O 34539877 167209604 /nfs/dbraw/zinc/20/96/04/167209604.db2.gz LQOASEHNECNLNM-LURJTMIESA-N 0 3 142.202 -0.044 50 0 in-vitro ABAAHN CCOC(=O)C(=O)NCCN(C)C 5592101 167321745 /nfs/dbraw/zinc/32/17/45/167321745.db2.gz OKVBADOUJAKPDF-UHFFFAOYSA-N 0 3 188.227 -0.773 50 0 ABAAHN CCOC(=O)C1(N)CCN(C)CC1 3678047 167323941 /nfs/dbraw/zinc/32/39/41/167323941.db2.gz JNYYOLZQHUGEQV-UHFFFAOYSA-N 0 3 186.255 -0.027 50 0 biogenic,in-vitro ABAAHN CCOC(=O)C1CNC1 16697862 167325655 /nfs/dbraw/zinc/32/56/55/167325655.db2.gz CMXMEUUHZBOBGZ-UHFFFAOYSA-N 0 3 129.159 -0.231 50 0 in-vitro ABAAHN CCOC(=O)CC1(N)COC1 45028276 167330947 /nfs/dbraw/zinc/33/09/47/167330947.db2.gz IOZAQTKXFQIWIH-UHFFFAOYSA-N 0 3 159.185 -0.333 50 0 in-vitro ABAAHN CCOC(=O)N1CC(N)C1 82591251 167338779 /nfs/dbraw/zinc/33/87/79/167338779.db2.gz FTHWJTONURMWMK-UHFFFAOYSA-N 0 3 144.174 -0.214 50 0 in-vitro ABAAHN CCOC(=O)[C@@H](N)CN(C)C 45379990 167347882 /nfs/dbraw/zinc/34/78/82/167347882.db2.gz XXEJVXUQLDSSQQ-LURJTMIESA-N 0 3 160.217 -0.562 50 0 in-vitro ABAAHN CCOC(=O)[C@@H]1NCC[C@@H]1N 66055153 167353023 /nfs/dbraw/zinc/35/30/23/167353023.db2.gz KCJWBTUELSKUFA-NTSWFWBYSA-N 0 3 158.201 -0.761 50 0 in-vitro ABAAHN CCOC(=O)C1=C(O)CNCC1 50888562 167353146 /nfs/dbraw/zinc/35/31/46/167353146.db2.gz QPXNWTGYAKMATA-ZCFIWIBFSA-N 0 3 171.196 -0.272 50 0 in-vitro ABAAHN CCOC(=O)[C@@H]1CNCC1=O 39088036 167353511 /nfs/dbraw/zinc/35/35/11/167353511.db2.gz QXAZQNAFKUKXOL-RXMQYKEDSA-N 0 3 157.169 -0.662 50 0 in-vitro ABAAHN CCOC(=O)[C@@H]1CCOC[C@@H]1N 91691666 167353868 /nfs/dbraw/zinc/35/38/68/167353868.db2.gz VNYUASQTCPMCCU-RQJHMYQMSA-N 0 3 173.212 -0.087 50 0 ABAAHN CCOC(=O)[C@@H]1CNCCN1 38337187 167353945 /nfs/dbraw/zinc/35/39/45/167353945.db2.gz XWZHSYWFWDKJHI-LURJTMIESA-N 0 3 158.201 -0.889 50 0 in-vitro ABAAHN CCOC(=O)[C@@H]1CNC[C@H](O)C1 42684533 167353961 /nfs/dbraw/zinc/35/39/61/167353961.db2.gz IRFBFQHDDSNPRY-NKWVEPMBSA-N 0 3 173.212 -0.480 50 0 in-vitro ABAAHN CCOC(=O)[C@@H]1CNC[C@@H](O)C1 42684530 167354320 /nfs/dbraw/zinc/35/43/20/167354320.db2.gz IRFBFQHDDSNPRY-BQBZGAKWSA-N 0 3 173.212 -0.480 50 0 in-vitro ABAAHN CCOC(=O)C1CCNC1=O 12647663 167354457 /nfs/dbraw/zinc/35/44/57/167354457.db2.gz FHHMWJMUMOYGQW-RXMQYKEDSA-N 0 3 157.169 -0.314 50 0 in-vitro ABAAHN CCOC(=O)[C@@H]1NCC[C@H]1N 66055151 167354817 /nfs/dbraw/zinc/35/48/17/167354817.db2.gz KCJWBTUELSKUFA-PHDIDXHHSA-N 0 3 158.201 -0.761 50 0 in-vitro ABAAHN CCOC(=O)[C@@](C)(O)CN 78724463 167357449 /nfs/dbraw/zinc/35/74/49/167357449.db2.gz UXCYYPNKUKBHAE-LURJTMIESA-N 0 3 147.174 -0.741 50 0 in-vitro ABAAHN CCOC(=O)[C@H](N)CN(C)C 45379988 167359467 /nfs/dbraw/zinc/35/94/67/167359467.db2.gz XXEJVXUQLDSSQQ-ZCFIWIBFSA-N 0 3 160.217 -0.562 50 0 in-vitro ABAAHN CCOC(=O)C1=C(O)CNCC1 50888564 167361388 /nfs/dbraw/zinc/36/13/88/167361388.db2.gz QPXNWTGYAKMATA-LURJTMIESA-N 0 3 171.196 -0.272 50 0 in-vitro ABAAHN CCOC(=O)C1CCNC1=O 12647667 167361911 /nfs/dbraw/zinc/36/19/11/167361911.db2.gz FHHMWJMUMOYGQW-YFKPBYRVSA-N 0 3 157.169 -0.314 50 0 in-vitro ABAAHN CCOC(=O)[C@H]1CNCCN1 38337188 167363104 /nfs/dbraw/zinc/36/31/04/167363104.db2.gz XWZHSYWFWDKJHI-ZCFIWIBFSA-N 0 3 158.201 -0.889 50 0 in-vitro ABAAHN CCOC(=O)[C@H]1NCC[C@@H]1N 66055152 167363325 /nfs/dbraw/zinc/36/33/25/167363325.db2.gz KCJWBTUELSKUFA-WDSKDSINSA-N 0 3 158.201 -0.761 50 0 in-vitro ABAAHN CCOC(=O)[C@H]1CNC[C@@H](O)C1 42684528 167363896 /nfs/dbraw/zinc/36/38/96/167363896.db2.gz IRFBFQHDDSNPRY-RQJHMYQMSA-N 0 3 173.212 -0.480 50 0 in-vitro ABAAHN CCOC(=O)[C@](C)(O)CN 78724461 167364087 /nfs/dbraw/zinc/36/40/87/167364087.db2.gz UXCYYPNKUKBHAE-ZCFIWIBFSA-N 0 3 147.174 -0.741 50 0 in-vitro ABAAHN CCOC(=O)[C@H]1NCC[C@H]1N 66055150 167364097 /nfs/dbraw/zinc/36/40/97/167364097.db2.gz KCJWBTUELSKUFA-RITPCOANSA-N 0 3 158.201 -0.761 50 0 in-vitro ABAAHN CCOC(=O)[C@H]1CNC[C@H](O)C1 42684532 167364387 /nfs/dbraw/zinc/36/43/87/167364387.db2.gz IRFBFQHDDSNPRY-RNFRBKRXSA-N 0 3 173.212 -0.480 50 0 in-vitro ABAAHN CCOC(=O)[C@H]1CNCC1=O 39088037 167364703 /nfs/dbraw/zinc/36/47/03/167364703.db2.gz QXAZQNAFKUKXOL-YFKPBYRVSA-N 0 3 157.169 -0.662 50 0 in-vitro ABAAHN CCOC(=O)c1cnc(=NN)[nH]c1N 71328711 167373715 /nfs/dbraw/zinc/37/37/15/167373715.db2.gz SKJJTPYQIXBPEN-UHFFFAOYSA-N 0 3 197.198 -0.479 50 0 ABAAHN CCOC(=O)c1nnc(CC[NH3+])[n-]1 38975498 167376282 /nfs/dbraw/zinc/37/62/82/167376282.db2.gz JLKLEKFSPFWBPL-UHFFFAOYSA-N 0 3 184.199 -0.517 50 0 ABAAHN CCOC(=O)c1n[n-]c(CC[NH3+])n1 38975498 167376283 /nfs/dbraw/zinc/37/62/83/167376283.db2.gz JLKLEKFSPFWBPL-UHFFFAOYSA-N 0 3 184.199 -0.517 50 0 ABAAHN CCOC1CNC1 44137095 167382214 /nfs/dbraw/zinc/38/22/14/167382214.db2.gz MIGAFYXADJBZDV-UHFFFAOYSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN CCOCCCNC(=O)[C@@H](C)N 19506292 167385286 /nfs/dbraw/zinc/38/52/86/167385286.db2.gz OPRQNMCGYYOCJF-SSDOTTSWSA-N 0 3 174.244 -0.124 50 0 ABAAHN CCOCCCNC(=O)[C@H](C)N 19506294 167386127 /nfs/dbraw/zinc/38/61/27/167386127.db2.gz OPRQNMCGYYOCJF-ZETCQYMHSA-N 0 3 174.244 -0.124 50 0 ABAAHN CCOCCCNC(=O)CN 19507231 167386210 /nfs/dbraw/zinc/38/62/10/167386210.db2.gz SZSHTWGVGFCSFE-UHFFFAOYSA-N 0 3 160.217 -0.512 50 0 ABAAHN CCOCCCNC(=O)CNC 19505389 167386585 /nfs/dbraw/zinc/38/65/85/167386585.db2.gz XDIQFRFPBNZGSA-UHFFFAOYSA-N 0 3 174.244 -0.251 50 0 ABAAHN CCOCCN1CCNCCC1=O 42784332 167389915 /nfs/dbraw/zinc/38/99/15/167389915.db2.gz FUQLQQSXBCLCJZ-UHFFFAOYSA-N 0 3 186.255 -0.155 50 0 in-vitro ABAAHN CCO[C@H]1COC[C@H]1N 199491402 167409591 /nfs/dbraw/zinc/40/95/91/167409591.db2.gz DHKFYFFNUUVCHK-RITPCOANSA-N 0 3 131.175 -0.251 50 0 ABAAHN CCS(=O)(=O)C[C@H](C)N 59732148 167431774 /nfs/dbraw/zinc/43/17/74/167431774.db2.gz LPPRTXBLLYOZFW-YFKPBYRVSA-N 0 3 151.231 -0.232 50 0 in-vitro ABAAHN CCS(=O)(=O)CCNC 34344828 167432641 /nfs/dbraw/zinc/43/26/41/167432641.db2.gz WJOGIHFXCMFNRM-UHFFFAOYSA-N 0 3 151.231 -0.360 50 0 in-vitro ABAAHN CC[C@@H](C)NC(=O)CN 19484449 167471377 /nfs/dbraw/zinc/47/13/77/167471377.db2.gz DCFJOKGEHIJXTQ-RXMQYKEDSA-N 0 3 130.191 -0.140 50 0 ABAAHN CC[C@@H](N)C(=O)N[C@H](C)COC 36871115 167521408 /nfs/dbraw/zinc/52/14/08/167521408.db2.gz DFGAHAFHVOEIRP-RNFRBKRXSA-N 0 3 174.244 -0.125 50 0 ABAAHN CC[C@](N)(C(N)=O)C1CC1 83057582 167708029 /nfs/dbraw/zinc/70/80/29/167708029.db2.gz QADJXJFEOKHZLU-SSDOTTSWSA-N 0 3 142.202 -0.011 50 0 in-vitro ABAAHN CCn1nncc1CN 62297827 167811025 /nfs/dbraw/zinc/81/10/25/167811025.db2.gz ORYGVNUSJFMQIV-UHFFFAOYSA-N 0 3 126.163 -0.243 50 0 ABAAHN CN(C)/C=C/N 100202799 167819620 /nfs/dbraw/zinc/81/96/20/167819620.db2.gz ZOKQZNQOBOLHCA-ONEGZZNKSA-N 0 3 86.138 -0.022 50 0 ABAAHN CN(C)CCn1cnc(N)n1 37730092 167839520 /nfs/dbraw/zinc/83/95/20/167839520.db2.gz OMUDAIGOKVMWNC-UHFFFAOYSA-N 0 3 155.205 -0.578 50 0 ABAAHN CN(C)S(=O)(=O)[C@H]1CCCNC1 19472053 167848009 /nfs/dbraw/zinc/84/80/09/167848009.db2.gz UBQFMSBLUZPECP-ZETCQYMHSA-N 0 3 192.284 -0.370 50 0 in-vitro ABAAHN CN(CCN)[C@@H]1CCS(=O)(=O)C1 20397712 167878965 /nfs/dbraw/zinc/87/89/65/167878965.db2.gz LGKDORJFTHQREJ-SSDOTTSWSA-N 0 3 192.284 -0.936 50 0 ABAAHN CN(CCO)c1ncccc1CN 37899041 167884172 /nfs/dbraw/zinc/88/41/72/167884172.db2.gz UPOMXXBWJRCFIY-UHFFFAOYSA-N 0 3 181.239 -0.031 50 0 ABAAHN CN(Cc1cccnc1)C(=O)CN 36771602 167887460 /nfs/dbraw/zinc/88/74/60/167887460.db2.gz FNLRHTGAMUOFRB-UHFFFAOYSA-N 0 3 179.223 -0.001 50 0 in-vitro ABAAHN CN1C(=O)[N-]C(=O)C12CC[NH2+]CC2 31672215 167899056 /nfs/dbraw/zinc/89/90/56/167899056.db2.gz PBAVCCPZRWNJOQ-UHFFFAOYSA-N 0 3 183.211 -0.505 50 0 ABAAHN CN1CCN(C(=O)C(C)(C)N)CC1 19672361 167911354 /nfs/dbraw/zinc/91/13/54/167911354.db2.gz BHCOXAHSKHZKSC-UHFFFAOYSA-N 0 3 185.271 -0.502 50 0 ABAAHN CN1CCNC[C@H]1c1nccn1C 82396312 167918545 /nfs/dbraw/zinc/91/85/45/167918545.db2.gz URRMNNLXTWOKOR-QMMMGPOBSA-N 0 3 180.255 -0.004 50 0 in-vitro ABAAHN CNC(=O)[C@@H](C)N 19422287 167967022 /nfs/dbraw/zinc/96/70/22/167967022.db2.gz CKQYFZPCICOPMQ-GSVOUGTGSA-N 0 3 102.137 -0.920 50 0 in-vitro ABAAHN CNC(=O)[C@@H]1CCCCN1 19412749 167969320 /nfs/dbraw/zinc/96/93/20/167969320.db2.gz OHSDIYRKGMNZBC-LURJTMIESA-N 0 3 142.202 -0.126 50 0 in-vitro ABAAHN CNCN1C(=O)CSC1=O 334163619 168002709 /nfs/dbraw/zinc/00/27/09/168002709.db2.gz YYZBINXSXDDTFG-UHFFFAOYSA-N 0 3 160.198 -0.141 50 0 ABAAHN C[NH2+]CCc1nccc(=O)[n-]1 71024826 168003703 /nfs/dbraw/zinc/00/37/03/168003703.db2.gz RNAHLMQPHIEVPZ-UHFFFAOYSA-N 0 3 153.185 -0.056 50 0 ABAAHN CNCc1cn[nH]n1 41050759 168015963 /nfs/dbraw/zinc/01/59/63/168015963.db2.gz KTLBZDSZDMPXAO-UHFFFAOYSA-N 0 3 112.136 -0.476 50 0 ABAAHN CNCc1cnc(N)nc1 42384002 168020998 /nfs/dbraw/zinc/02/09/98/168020998.db2.gz SAYIDBFKZNLZDN-UHFFFAOYSA-N 0 3 138.174 -0.222 50 0 in-vitro ABAAHN CNCc1n[nH]c(C)n1 48630523 168023596 /nfs/dbraw/zinc/02/35/96/168023596.db2.gz LHMZYMGVGMFPFJ-UHFFFAOYSA-N 0 3 126.163 -0.167 50 0 in-vitro ABAAHN CNCc1nc[nH]n1 42040929 168024538 /nfs/dbraw/zinc/02/45/38/168024538.db2.gz SWNQOXSCLKXPSJ-UHFFFAOYSA-N 0 3 112.136 -0.476 50 0 in-vitro ABAAHN C[NH2+]Cc1nnc[n-]1 42040929 168024540 /nfs/dbraw/zinc/02/45/40/168024540.db2.gz SWNQOXSCLKXPSJ-UHFFFAOYSA-N 0 3 112.136 -0.476 50 0 in-vitro ABAAHN CNCc1nnc[nH]1 42040929 168024542 /nfs/dbraw/zinc/02/45/42/168024542.db2.gz SWNQOXSCLKXPSJ-UHFFFAOYSA-N 0 3 112.136 -0.476 50 0 in-vitro ABAAHN CNS(=O)(=O)[C@H]1CCCNC1 19519536 168028663 /nfs/dbraw/zinc/02/86/63/168028663.db2.gz WMJGNZXJIBOOIF-LURJTMIESA-N 0 3 178.257 -0.712 50 0 ABAAHN CNS(=O)(=O)[C@@H]1CCCNC1 19519535 168029001 /nfs/dbraw/zinc/02/90/01/168029001.db2.gz WMJGNZXJIBOOIF-ZCFIWIBFSA-N 0 3 178.257 -0.712 50 0 ABAAHN CN[C@@H](C)C(N)=O 20307999 168029919 /nfs/dbraw/zinc/02/99/19/168029919.db2.gz QKNFFJHHPCWXTH-VKHMYHEASA-N 0 3 102.137 -0.920 50 0 in-vitro ABAAHN CN[C@@H](C)C(=O)N(C)C 20308004 168030932 /nfs/dbraw/zinc/03/09/32/168030932.db2.gz RIUXWVNHMYQLQY-YFKPBYRVSA-N 0 3 130.191 -0.318 50 0 in-vitro ABAAHN CN[C@@H](C)CS(C)(=O)=O 52788892 168033213 /nfs/dbraw/zinc/03/32/13/168033213.db2.gz CLOKUBNHFJZPQC-YFKPBYRVSA-N 0 3 151.231 -0.361 50 0 in-vitro ABAAHN CN[C@@H](CO)c1cnn(C)c1 38121337 168037375 /nfs/dbraw/zinc/03/73/75/168037375.db2.gz SIEUJYWXTOUGOP-ZETCQYMHSA-N 0 3 155.201 -0.327 50 0 ABAAHN CN[C@@H]1CCN(C)C1=O 49647151 168040408 /nfs/dbraw/zinc/04/04/08/168040408.db2.gz SJGKIXYZIBZILH-RXMQYKEDSA-N 0 3 128.175 -0.564 50 0 in-vitro ABAAHN CN[C@@H]1CCN1 75824140 168042600 /nfs/dbraw/zinc/04/26/00/168042600.db2.gz ZGEDXBQLCIFDFK-BYPYZUCNSA-N 0 3 86.138 -0.475 50 0 ABAAHN CN[C@@H]1CCS(=O)(=O)C1 3865728 168043258 /nfs/dbraw/zinc/04/32/58/168043258.db2.gz MGNJNMNVFHVRHJ-RXMQYKEDSA-N 0 3 149.215 -0.607 50 0 in-vitro ABAAHN CN[C@@H]1COC(=O)C1 38339203 168043599 /nfs/dbraw/zinc/04/35/99/168043599.db2.gz XWYSLGXNXZYUGI-BYPYZUCNSA-N 0 3 115.132 -0.479 50 0 ABAAHN CN[C@@H]1CCNC1=O 70559780 168044264 /nfs/dbraw/zinc/04/42/64/168044264.db2.gz NRQJSJSJLHBAGP-SCSAIBSYSA-N 0 3 114.148 -0.906 50 0 in-vitro ABAAHN CN[C@@]1(C)CCS(=O)(=O)C1 3866151 168045236 /nfs/dbraw/zinc/04/52/36/168045236.db2.gz BCKXDHUGBHITAS-LURJTMIESA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CN[C@H](C)C(N)=O 20308002 168048851 /nfs/dbraw/zinc/04/88/51/168048851.db2.gz QKNFFJHHPCWXTH-GSVOUGTGSA-N 0 3 102.137 -0.920 50 0 in-vitro ABAAHN CN[C@H](C)C(=O)N(C)C 20308006 168048946 /nfs/dbraw/zinc/04/89/46/168048946.db2.gz RIUXWVNHMYQLQY-RXMQYKEDSA-N 0 3 130.191 -0.318 50 0 in-vitro ABAAHN CN[C@H](C)CS(C)(=O)=O 52788893 168050437 /nfs/dbraw/zinc/05/04/37/168050437.db2.gz CLOKUBNHFJZPQC-RXMQYKEDSA-N 0 3 151.231 -0.361 50 0 in-vitro ABAAHN CN[C@H](CO)c1cnn(C)c1 38121338 168053561 /nfs/dbraw/zinc/05/35/61/168053561.db2.gz SIEUJYWXTOUGOP-SSDOTTSWSA-N 0 3 155.201 -0.327 50 0 ABAAHN CN[C@H]1CCCNC1=O 50396497 168056828 /nfs/dbraw/zinc/05/68/28/168056828.db2.gz FLZGFOMTBMUXGD-YFKPBYRVSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN CN[C@H]1CCN(C)C1=O 49647152 168057668 /nfs/dbraw/zinc/05/76/68/168057668.db2.gz SJGKIXYZIBZILH-YFKPBYRVSA-N 0 3 128.175 -0.564 50 0 in-vitro ABAAHN CN[C@H]1CCS(=O)(=O)C1 3865729 168059015 /nfs/dbraw/zinc/05/90/15/168059015.db2.gz MGNJNMNVFHVRHJ-YFKPBYRVSA-N 0 3 149.215 -0.607 50 0 in-vitro ABAAHN CN[C@H]1COC(=O)C1 38339205 168059096 /nfs/dbraw/zinc/05/90/96/168059096.db2.gz XWYSLGXNXZYUGI-SCSAIBSYSA-N 0 3 115.132 -0.479 50 0 ABAAHN CN[C@H]1CCN1 75824141 168059201 /nfs/dbraw/zinc/05/92/01/168059201.db2.gz ZGEDXBQLCIFDFK-SCSAIBSYSA-N 0 3 86.138 -0.475 50 0 ABAAHN CN[C@H]1CCNC1=O 34559986 168060295 /nfs/dbraw/zinc/06/02/95/168060295.db2.gz NRQJSJSJLHBAGP-BYPYZUCNSA-N 0 3 114.148 -0.906 50 0 in-vitro ABAAHN CN[C@]1(C)CCS(=O)(=O)C1 3165621 168060683 /nfs/dbraw/zinc/06/06/83/168060683.db2.gz BCKXDHUGBHITAS-ZCFIWIBFSA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CNc1nc(NC)nc(NC)n1 1688106 168071640 /nfs/dbraw/zinc/07/16/40/168071640.db2.gz LGEXGKUJMFHVSY-UHFFFAOYSA-N 0 3 168.204 -0.003 50 0 ABAAHN COC(=O)C1(N)CCN(C)CC1 37459711 168081916 /nfs/dbraw/zinc/08/19/16/168081916.db2.gz HXFIAESZRPPCQF-UHFFFAOYSA-N 0 3 172.228 -0.418 50 0 in-vitro ABAAHN COC(=O)C1CNC1 21297168 168082975 /nfs/dbraw/zinc/08/29/75/168082975.db2.gz WGEYNHXHVVYOSK-UHFFFAOYSA-N 0 3 115.132 -0.621 50 0 in-vitro ABAAHN COC(=O)C1CCN(CCO)CC1 35649644 168083484 /nfs/dbraw/zinc/08/34/84/168083484.db2.gz LBMXGNXYBMWVRQ-UHFFFAOYSA-N 0 3 187.239 -0.136 50 0 in-vitro ABAAHN COC(=O)CC(N)CC(=O)OC 1702536 168085559 /nfs/dbraw/zinc/08/55/59/168085559.db2.gz PXJFLUYRGQUUIN-UHFFFAOYSA-N 0 3 175.184 -0.560 50 0 in-vitro ABAAHN COC(=O)CC1(N)CSC1 107400708 168085874 /nfs/dbraw/zinc/08/58/74/168085874.db2.gz CFRQZFMBWGDZTG-UHFFFAOYSA-N 0 3 161.226 -0.006 50 0 ABAAHN COC(=O)CCN1CC[C@@H](N)C1=O 70061501 168086644 /nfs/dbraw/zinc/08/66/44/168086644.db2.gz BMYPCLAGSPMBEJ-ZCFIWIBFSA-N 0 3 186.211 -0.891 50 0 in-vitro ABAAHN COC(=O)CCNCCC(=O)OC 1577255 168086822 /nfs/dbraw/zinc/08/68/22/168086822.db2.gz PJBQUGMIXPCWOA-UHFFFAOYSA-N 0 3 189.211 -0.298 50 0 in-vitro ABAAHN COC(=O)CCN1CCN(C)CC1 23361553 168087280 /nfs/dbraw/zinc/08/72/80/168087280.db2.gz GAPYHLNXLZTGEH-UHFFFAOYSA-N 0 3 186.255 -0.203 50 0 ABAAHN COC(=O)CCN1CC[C@H](N)C1=O 70061500 168087314 /nfs/dbraw/zinc/08/73/14/168087314.db2.gz BMYPCLAGSPMBEJ-LURJTMIESA-N 0 3 186.211 -0.891 50 0 in-vitro ABAAHN COC(=O)CCNC(=O)[C@@H](C)N 40859698 168087387 /nfs/dbraw/zinc/08/73/87/168087387.db2.gz IFPGVGLUPOVMQV-RXMQYKEDSA-N 0 3 174.200 -0.987 50 0 ABAAHN COC(=O)CCNCC(OC)OC 82534455 168087564 /nfs/dbraw/zinc/08/75/64/168087564.db2.gz MFZWWLGJQHPEIA-UHFFFAOYSA-N 0 3 191.227 -0.242 50 0 in-vitro ABAAHN COC(=O)CCNC(=O)[C@H](C)N 36467292 168087729 /nfs/dbraw/zinc/08/77/29/168087729.db2.gz IFPGVGLUPOVMQV-YFKPBYRVSA-N 0 3 174.200 -0.987 50 0 ABAAHN COC(=O)CNCCN(C)C 20070196 168091663 /nfs/dbraw/zinc/09/16/63/168091663.db2.gz KSYNQGOAGVDAPW-UHFFFAOYSA-N 0 3 160.217 -0.689 50 0 in-vitro ABAAHN COC(=O)C[C@@H]1CNCCN1 19850715 168094446 /nfs/dbraw/zinc/09/44/46/168094446.db2.gz LFEGEWHLBLLABZ-ZCFIWIBFSA-N 0 3 158.201 -0.889 50 0 ABAAHN COC(=O)C[C@H]1CNCCN1 19850718 168096500 /nfs/dbraw/zinc/09/65/00/168096500.db2.gz LFEGEWHLBLLABZ-LURJTMIESA-N 0 3 158.201 -0.889 50 0 ABAAHN COC(=O)N1CC(N)C1 82163958 168101155 /nfs/dbraw/zinc/10/11/55/168101155.db2.gz XEXOFGFFYFCFLM-UHFFFAOYSA-N 0 3 130.147 -0.604 50 0 in-vitro ABAAHN COC(=O)[C@@H](C)NC(=O)[C@H](C)N 34199465 168104919 /nfs/dbraw/zinc/10/49/19/168104919.db2.gz LNLRCQQTGATDQI-CRCLSJGQSA-N 0 3 174.200 -0.989 50 0 ABAAHN COC(=O)[C@@H](C)NC(=O)[C@@H](C)N 2530785 168105458 /nfs/dbraw/zinc/10/54/58/168105458.db2.gz LNLRCQQTGATDQI-RFZPGFLSSA-N 0 3 174.200 -0.989 50 0 ABAAHN COC(=O)[C@@H](N)CN(C)C 39079546 168107018 /nfs/dbraw/zinc/10/70/18/168107018.db2.gz PYNXDJSBDJANAG-YFKPBYRVSA-N 0 3 146.190 -0.952 50 0 in-vitro ABAAHN COC(=O)[C@@H](CN)N1CCCCC1 77273185 168107045 /nfs/dbraw/zinc/10/70/45/168107045.db2.gz OYBRDESPSSXIEF-MRVPVSSYSA-N 0 3 186.255 -0.027 50 0 biogenic ABAAHN COC(=O)[C@@H](N)CN1CCCCC1 45378138 168107358 /nfs/dbraw/zinc/10/73/58/168107358.db2.gz BZBYKPDYYXSBIQ-QMMMGPOBSA-N 0 3 186.255 -0.027 50 0 ABAAHN COC(=O)[C@@H](N)CN1CCCC1 45375100 168108135 /nfs/dbraw/zinc/10/81/35/168108135.db2.gz TYEIIFHLGKUOSP-ZETCQYMHSA-N 0 3 172.228 -0.418 50 0 in-vitro ABAAHN COC(=O)C1C(=O)NCC1(C)C 95725453 168109447 /nfs/dbraw/zinc/10/94/47/168109447.db2.gz MGHKZGVMYAFOPO-YFKPBYRVSA-N 0 3 171.196 -0.068 50 0 in-vitro ABAAHN COC(=O)[C@@H](NC(=O)CN)C(C)C 5963149 168109708 /nfs/dbraw/zinc/10/97/08/168109708.db2.gz PIYGLVXTSVUKQN-ZETCQYMHSA-N 0 3 188.227 -0.741 50 0 ABAAHN COC(=O)[C@@H]1CNCCN1C 21984058 168111378 /nfs/dbraw/zinc/11/13/78/168111378.db2.gz XJZSEVGWLANZJK-LURJTMIESA-N 0 3 158.201 -0.937 50 0 ABAAHN COC(=O)[C@@H]1CN(C)CC[C@H]1O 33645206 168111551 /nfs/dbraw/zinc/11/15/51/168111551.db2.gz NNCYQJJMEIPJOH-RNFRBKRXSA-N 0 3 173.212 -0.528 50 0 ABAAHN COC(=O)[C@@H]1CNC[C@H](OC)C1 83963586 168111591 /nfs/dbraw/zinc/11/15/91/168111591.db2.gz BPBNOXOFPXLREH-NKWVEPMBSA-N 0 3 173.212 -0.216 50 0 ABAAHN COC(=O)[C@@H]1CNCC[C@H]1O 38532506 168111765 /nfs/dbraw/zinc/11/17/65/168111765.db2.gz KQOGWNKGUKQZHP-PHDIDXHHSA-N 0 3 159.185 -0.870 50 0 in-vitro ABAAHN COC(=O)[C@@H]1CNCCCO1 42684282 168111924 /nfs/dbraw/zinc/11/19/24/168111924.db2.gz NXIGDQYWERITIA-LURJTMIESA-N 0 3 159.185 -0.462 50 0 in-vitro ABAAHN COC(=O)[C@@H]1CNC[C@H](O)C1 40845039 168111975 /nfs/dbraw/zinc/11/19/75/168111975.db2.gz ZAUFCVXOKIPCKG-NTSWFWBYSA-N 0 3 159.185 -0.870 50 0 ABAAHN COC(=O)[C@@H]1CNC[C@@H](O)C1 40845037 168112257 /nfs/dbraw/zinc/11/22/57/168112257.db2.gz ZAUFCVXOKIPCKG-WDSKDSINSA-N 0 3 159.185 -0.870 50 0 ABAAHN COC(=O)[C@@H]1CNCCCN1C 67425143 168112349 /nfs/dbraw/zinc/11/23/49/168112349.db2.gz WZFVSCWQYVPHQO-ZETCQYMHSA-N 0 3 172.228 -0.547 50 0 ABAAHN COC(=O)[C@@H]1CNC[C@@H](N(C)C)C1 107173058 168112428 /nfs/dbraw/zinc/11/24/28/168112428.db2.gz SZKGROTZIKFCAV-YUMQZZPRSA-N 0 3 186.255 -0.301 50 0 ABAAHN COC(=O)[C@@H]1CNCC[C@@H]1O 38532504 168112544 /nfs/dbraw/zinc/11/25/44/168112544.db2.gz KQOGWNKGUKQZHP-RITPCOANSA-N 0 3 159.185 -0.870 50 0 in-vitro ABAAHN COC(=O)[C@@H]1CN[C@@H](C)CN1 216321915 168112550 /nfs/dbraw/zinc/11/25/50/168112550.db2.gz CPIPJZASUDROQG-WDSKDSINSA-N 0 3 158.201 -0.891 50 0 ABAAHN COC(=O)[C@@H]1CN(C)CC[C@@H]1O 33645203 168112748 /nfs/dbraw/zinc/11/27/48/168112748.db2.gz NNCYQJJMEIPJOH-RQJHMYQMSA-N 0 3 173.212 -0.528 50 0 ABAAHN COC(=O)[C@@H]1CNC[C@H](N(C)C)C1 107173056 168112785 /nfs/dbraw/zinc/11/27/85/168112785.db2.gz SZKGROTZIKFCAV-JGVFFNPUSA-N 0 3 186.255 -0.301 50 0 ABAAHN COC(=O)[C@@H]1CNC[C@@H](OC)C1 83963587 168112798 /nfs/dbraw/zinc/11/27/98/168112798.db2.gz BPBNOXOFPXLREH-BQBZGAKWSA-N 0 3 173.212 -0.216 50 0 ABAAHN COC(=O)[C@@H]1NCCc2[nH]cnc21 95221247 168113964 /nfs/dbraw/zinc/11/39/64/168113964.db2.gz FZPHSUBVENHRPC-SSDOTTSWSA-N 0 3 181.195 -0.231 50 0 in-vitro ABAAHN COC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1N 32099100 168114650 /nfs/dbraw/zinc/11/46/50/168114650.db2.gz RHXWMVDSMCSSHK-UCROKIRRSA-N 0 3 171.196 -0.336 50 0 ABAAHN COC(=O)[C@@]1(O)CN2CCC1CC2 172620 168114981 /nfs/dbraw/zinc/11/49/81/168114981.db2.gz DZIUKONHUZHETE-SECBINFHSA-N 0 3 185.223 -0.384 50 0 biogenic ABAAHN COC(=O)[C@@]1(F)CCNC1 72266423 168116013 /nfs/dbraw/zinc/11/60/13/168116013.db2.gz VQPLTCRXZJGCLO-ZCFIWIBFSA-N 0 3 147.149 -0.139 50 0 in-vitro ABAAHN COC(=O)[C@H](C)NC(=O)[C@H](C)N 2560923 168116798 /nfs/dbraw/zinc/11/67/98/168116798.db2.gz LNLRCQQTGATDQI-WHFBIAKZSA-N 0 3 174.200 -0.989 50 0 ABAAHN COC(=O)[C@H](C)NC(=O)[C@@H](C)N 34199463 168117336 /nfs/dbraw/zinc/11/73/36/168117336.db2.gz LNLRCQQTGATDQI-UHNVWZDZSA-N 0 3 174.200 -0.989 50 0 ABAAHN COC(=O)[C@H](CN)N1CCCCC1 77273190 168118366 /nfs/dbraw/zinc/11/83/66/168118366.db2.gz OYBRDESPSSXIEF-QMMMGPOBSA-N 0 3 186.255 -0.027 50 0 biogenic ABAAHN COC(=O)[C@H](N)CN(C)C 45379986 168118953 /nfs/dbraw/zinc/11/89/53/168118953.db2.gz PYNXDJSBDJANAG-RXMQYKEDSA-N 0 3 146.190 -0.952 50 0 in-vitro ABAAHN COC(=O)[C@H](N)CN1CCCCC1 45378137 168119295 /nfs/dbraw/zinc/11/92/95/168119295.db2.gz BZBYKPDYYXSBIQ-MRVPVSSYSA-N 0 3 186.255 -0.027 50 0 ABAAHN COC(=O)[C@H](N)CN1CCCC1 45375097 168119680 /nfs/dbraw/zinc/11/96/80/168119680.db2.gz TYEIIFHLGKUOSP-SSDOTTSWSA-N 0 3 172.228 -0.418 50 0 in-vitro ABAAHN COC(=O)C1C(=O)NCC1(C)C 95725452 168121045 /nfs/dbraw/zinc/12/10/45/168121045.db2.gz MGHKZGVMYAFOPO-RXMQYKEDSA-N 0 3 171.196 -0.068 50 0 in-vitro ABAAHN COC(=O)[C@H]1CNC[C@@H](OC)C1 83963589 168122196 /nfs/dbraw/zinc/12/21/96/168122196.db2.gz BPBNOXOFPXLREH-RQJHMYQMSA-N 0 3 173.212 -0.216 50 0 ABAAHN COC(=O)[C@H]1CNC[C@@H](O)C1 40845036 168122318 /nfs/dbraw/zinc/12/23/18/168122318.db2.gz ZAUFCVXOKIPCKG-RITPCOANSA-N 0 3 159.185 -0.870 50 0 ABAAHN COC(=O)[C@H]1CNCCCO1 42684284 168122320 /nfs/dbraw/zinc/12/23/20/168122320.db2.gz NXIGDQYWERITIA-ZCFIWIBFSA-N 0 3 159.185 -0.462 50 0 in-vitro ABAAHN COC(=O)[C@H]1CNC[C@H](O)C1 40845038 168122573 /nfs/dbraw/zinc/12/25/73/168122573.db2.gz ZAUFCVXOKIPCKG-PHDIDXHHSA-N 0 3 159.185 -0.870 50 0 ABAAHN COC(=O)[C@H]1CNCC[C@@H]1O 38532505 168122798 /nfs/dbraw/zinc/12/27/98/168122798.db2.gz KQOGWNKGUKQZHP-WDSKDSINSA-N 0 3 159.185 -0.870 50 0 in-vitro ABAAHN COC(=O)[C@H]1CNC[C@H](OC)C1 83963588 168122881 /nfs/dbraw/zinc/12/28/81/168122881.db2.gz BPBNOXOFPXLREH-RNFRBKRXSA-N 0 3 173.212 -0.216 50 0 ABAAHN COC(=O)[C@H]1COC[C@H]1N 78724404 168123005 /nfs/dbraw/zinc/12/30/05/168123005.db2.gz YQKCZMNEYIICEE-CRCLSJGQSA-N 0 3 145.158 -0.867 50 0 in-vitro ABAAHN COC(=O)[C@H]1CNC[C@H](N(C)C)C1 107173060 168123065 /nfs/dbraw/zinc/12/30/65/168123065.db2.gz SZKGROTZIKFCAV-HTQZYQBOSA-N 0 3 186.255 -0.301 50 0 ABAAHN COC(=O)[C@H]1CNC[C@@H](N(C)C)C1 107173063 168123182 /nfs/dbraw/zinc/12/31/82/168123182.db2.gz SZKGROTZIKFCAV-SFYZADRCSA-N 0 3 186.255 -0.301 50 0 ABAAHN COC(=O)[C@H]1CNCCN1C 21984059 168123227 /nfs/dbraw/zinc/12/32/27/168123227.db2.gz XJZSEVGWLANZJK-ZCFIWIBFSA-N 0 3 158.201 -0.937 50 0 ABAAHN COC(=O)[C@H]1CNCC[C@H]1O 26898694 168123245 /nfs/dbraw/zinc/12/32/45/168123245.db2.gz KQOGWNKGUKQZHP-NTSWFWBYSA-N 0 3 159.185 -0.870 50 0 in-vitro ABAAHN COC(=O)[C@H]1CNCCCN1C 67425141 168123268 /nfs/dbraw/zinc/12/32/68/168123268.db2.gz WZFVSCWQYVPHQO-SSDOTTSWSA-N 0 3 172.228 -0.547 50 0 ABAAHN COC(=O)[C@H]1NCCc2[nH]cnc21 95221245 168124856 /nfs/dbraw/zinc/12/48/56/168124856.db2.gz FZPHSUBVENHRPC-ZETCQYMHSA-N 0 3 181.195 -0.231 50 0 in-vitro ABAAHN COC(=O)[C@]1(F)CCNC1 72266422 168125206 /nfs/dbraw/zinc/12/52/06/168125206.db2.gz VQPLTCRXZJGCLO-LURJTMIESA-N 0 3 147.149 -0.139 50 0 in-vitro ABAAHN COC(=O)[C@]1(O)CN2CCC1CC2 172622 168125769 /nfs/dbraw/zinc/12/57/69/168125769.db2.gz DZIUKONHUZHETE-VIFPVBQESA-N 0 3 185.223 -0.384 50 0 ABAAHN COC(=O)c1cn(C2CNC2)nn1 86194368 168135539 /nfs/dbraw/zinc/13/55/39/168135539.db2.gz AYGNSRRMQLJSHF-UHFFFAOYSA-N 0 3 182.183 -0.791 50 0 in-vitro ABAAHN COC(=O)c1nn(C)c2c1CCNC2 94968085 168137236 /nfs/dbraw/zinc/13/72/36/168137236.db2.gz BBVJAUYSNVZVSH-UHFFFAOYSA-N 0 3 195.222 -0.148 50 0 ABAAHN COC(CNCCO)OC 75413455 168140858 /nfs/dbraw/zinc/14/08/58/168140858.db2.gz QLKBVYLVIVCKBD-UHFFFAOYSA-N 0 3 149.190 -0.813 50 0 in-vitro ABAAHN COC(C)(CN)OC 34406441 168140940 /nfs/dbraw/zinc/14/09/40/168140940.db2.gz CJZOSFDKUBPWHD-UHFFFAOYSA-N 0 3 119.164 -0.046 50 0 in-vitro ABAAHN COC(CN)OC 1699265 168141564 /nfs/dbraw/zinc/14/15/64/168141564.db2.gz QKWWDTYDYOFRJL-UHFFFAOYSA-N 0 3 105.137 -0.436 50 0 in-vitro ABAAHN COC(CNCCCO)OC 70159855 168141593 /nfs/dbraw/zinc/14/15/93/168141593.db2.gz IXKFXPYQSWUBKD-UHFFFAOYSA-N 0 3 163.217 -0.423 50 0 in-vitro ABAAHN COC(OC)[C@@H](C)N 6036005 168142726 /nfs/dbraw/zinc/14/27/26/168142726.db2.gz GZOKAVHTSXSLNB-SCSAIBSYSA-N 0 3 119.164 -0.048 50 0 ABAAHN COC(OC)[C@H](C)N 6020286 168142847 /nfs/dbraw/zinc/14/28/47/168142847.db2.gz GZOKAVHTSXSLNB-BYPYZUCNSA-N 0 3 119.164 -0.048 50 0 ABAAHN COC1(C)CNC1 66340104 168144388 /nfs/dbraw/zinc/14/43/88/168144388.db2.gz NLQOJPCZZYNBFZ-UHFFFAOYSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN COC1CCN(C(=O)CN)CC1 37266797 168145407 /nfs/dbraw/zinc/14/54/07/168145407.db2.gz VGHBXLBICNISNC-UHFFFAOYSA-N 0 3 172.228 -0.418 50 0 ABAAHN CN[C@@H]1CCCNC1=O 50396496 168041607 /nfs/dbraw/zinc/04/16/07/168041607.db2.gz FLZGFOMTBMUXGD-RXMQYKEDSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN COCC(=O)N1CCCNCC1 19092665 168148665 /nfs/dbraw/zinc/14/86/65/168148665.db2.gz NGNVBDAUGUSKDQ-UHFFFAOYSA-N 0 3 172.228 -0.545 50 0 in-vitro ABAAHN COCC(=O)OC1CNC1 42768492 168149999 /nfs/dbraw/zinc/14/99/99/168149999.db2.gz DBWTUBCMLHWZJC-UHFFFAOYSA-N 0 3 145.158 -0.852 50 0 ABAAHN COCCCNC(=O)C(C)(C)N 19672347 168153941 /nfs/dbraw/zinc/15/39/41/168153941.db2.gz IXALYMWPQMDXDX-UHFFFAOYSA-N 0 3 174.244 -0.124 50 0 ABAAHN COCCCNC(=O)[C@H](C)N 11957355 168154617 /nfs/dbraw/zinc/15/46/17/168154617.db2.gz YJORKINYTHGQDF-LURJTMIESA-N 0 3 160.217 -0.514 50 0 ABAAHN COCCCNC(=O)CN 11956621 168154769 /nfs/dbraw/zinc/15/47/69/168154769.db2.gz UDYARYSBXUEHAW-UHFFFAOYSA-N 0 3 146.190 -0.902 50 0 ABAAHN COCCCNC(=O)[C@@H](C)N 20364096 168154995 /nfs/dbraw/zinc/15/49/95/168154995.db2.gz YJORKINYTHGQDF-ZCFIWIBFSA-N 0 3 160.217 -0.514 50 0 ABAAHN COCCN(C)CCO 39078024 168158805 /nfs/dbraw/zinc/15/88/05/168158805.db2.gz GPPXJGVECOPHES-UHFFFAOYSA-N 0 3 133.191 -0.443 50 0 in-vitro ABAAHN COCCN1CCNCCC1=O 42784331 168163272 /nfs/dbraw/zinc/16/32/72/168163272.db2.gz OZXNBFWMSDPPOM-UHFFFAOYSA-N 0 3 172.228 -0.545 50 0 in-vitro ABAAHN COCCN1CC[C@H](O)C1 61707830 168163517 /nfs/dbraw/zinc/16/35/17/168163517.db2.gz DHCISEVTZIPVQJ-ZETCQYMHSA-N 0 3 145.202 -0.301 50 0 ABAAHN COCCNC(=O)C1(N)CC1 83339670 168163723 /nfs/dbraw/zinc/16/37/23/168163723.db2.gz LEJPGGHUCHVMEM-UHFFFAOYSA-N 0 3 158.201 -0.760 50 0 ABAAHN COCCN1CC[C@@H](O)C1 39058921 168163730 /nfs/dbraw/zinc/16/37/30/168163730.db2.gz DHCISEVTZIPVQJ-SSDOTTSWSA-N 0 3 145.202 -0.301 50 0 ABAAHN COCCNC(=O)C(C)(C)N 19672345 168164006 /nfs/dbraw/zinc/16/40/06/168164006.db2.gz IDUHGDPVLHUDGN-UHFFFAOYSA-N 0 3 160.217 -0.514 50 0 ABAAHN COCCNC(=O)[C@H](N)C(C)C 19438047 168165215 /nfs/dbraw/zinc/16/52/15/168165215.db2.gz PRUKLBXZIUMOFC-SSDOTTSWSA-N 0 3 174.244 -0.268 50 0 ABAAHN COCCNC(=O)[C@@H]1CCCCN1 19410104 168165867 /nfs/dbraw/zinc/16/58/67/168165867.db2.gz BZCVJBTURDIIEG-QMMMGPOBSA-N 0 3 186.255 -0.109 50 0 ABAAHN COCCNC(=O)[C@@H](N)C(C)C 11958297 168166132 /nfs/dbraw/zinc/16/61/32/168166132.db2.gz PRUKLBXZIUMOFC-ZETCQYMHSA-N 0 3 174.244 -0.268 50 0 ABAAHN COCCNC(=O)[C@H]1CCCCN1 19410106 168166386 /nfs/dbraw/zinc/16/63/86/168166386.db2.gz BZCVJBTURDIIEG-MRVPVSSYSA-N 0 3 186.255 -0.109 50 0 ABAAHN COCCNC(=O)[C@@H](C)N 19489171 168166821 /nfs/dbraw/zinc/16/68/21/168166821.db2.gz GKJVURZPTBIILI-RXMQYKEDSA-N 0 3 146.190 -0.904 50 0 ABAAHN COCCNCC(=O)N(C)C 20036168 168166838 /nfs/dbraw/zinc/16/68/38/168166838.db2.gz YSNWSZWHWBVEPS-UHFFFAOYSA-N 0 3 160.217 -0.689 50 0 in-vitro ABAAHN COCCNC(=O)[C@H](C)N 11957352 168166917 /nfs/dbraw/zinc/16/69/17/168166917.db2.gz GKJVURZPTBIILI-YFKPBYRVSA-N 0 3 146.190 -0.904 50 0 ABAAHN COCCN[C@@H]1CCS(=O)(=O)C1 4206069 168167885 /nfs/dbraw/zinc/16/78/85/168167885.db2.gz JCUMFZWFXHIBPH-SSDOTTSWSA-N 0 3 193.268 -0.591 50 0 in-vitro ABAAHN COCCN[C@H]1CCS(=O)(=O)C1 4206070 168168119 /nfs/dbraw/zinc/16/81/19/168168119.db2.gz JCUMFZWFXHIBPH-ZETCQYMHSA-N 0 3 193.268 -0.591 50 0 in-vitro ABAAHN COCCN[C@H](C)C(N)=O 34937385 168168522 /nfs/dbraw/zinc/16/85/22/168168522.db2.gz HPNZEZRARQJFCH-RXMQYKEDSA-N 0 3 146.190 -0.904 50 0 in-vitro ABAAHN COCCN[C@@H](C)C(N)=O 34937384 168168740 /nfs/dbraw/zinc/16/87/40/168168740.db2.gz HPNZEZRARQJFCH-YFKPBYRVSA-N 0 3 146.190 -0.904 50 0 in-vitro ABAAHN COCCOCCOC1CNC1 42769744 168169666 /nfs/dbraw/zinc/16/96/66/168169666.db2.gz HHFKTJPXKFRATA-UHFFFAOYSA-N 0 3 175.228 -0.362 50 0 in-vitro ABAAHN COCCOC1CNC1 42769737 168169706 /nfs/dbraw/zinc/16/97/06/168169706.db2.gz XYMSYHUPGZTEDY-UHFFFAOYSA-N 0 3 131.175 -0.379 50 0 in-vitro ABAAHN COCCS(=O)(=O)CCN 35321781 168171388 /nfs/dbraw/zinc/17/13/88/168171388.db2.gz IDXQMJBXZWTUIU-UHFFFAOYSA-N 0 3 167.230 -0.994 50 0 ABAAHN COCCOc1ccc(CN)nn1 51526735 168171590 /nfs/dbraw/zinc/17/15/90/168171590.db2.gz SQTMAZXXEJTKOP-UHFFFAOYSA-N 0 3 183.211 -0.040 50 0 ABAAHN COCCOc1nccc(CN)n1 98214037 168171842 /nfs/dbraw/zinc/17/18/42/168171842.db2.gz SPPBCSLENUUFQN-UHFFFAOYSA-N 0 3 183.211 -0.040 50 0 ABAAHN COCCOc1cc(CN)ncn1 98214031 168172109 /nfs/dbraw/zinc/17/21/09/168172109.db2.gz LKRRFKIROULRBI-UHFFFAOYSA-N 0 3 183.211 -0.040 50 0 ABAAHN COCC[S@](=O)CCN 40954912 168174566 /nfs/dbraw/zinc/17/45/66/168174566.db2.gz VESCESDDGIQAMD-VIFPVBQESA-N 0 3 151.231 -0.660 50 0 ABAAHN COCC[S@@](=O)CCN 40954910 168175718 /nfs/dbraw/zinc/17/57/18/168175718.db2.gz VESCESDDGIQAMD-SECBINFHSA-N 0 3 151.231 -0.660 50 0 ABAAHN COCCn1cnc(CN)c1 82522528 168176432 /nfs/dbraw/zinc/17/64/32/168176432.db2.gz KAKYEAGKVYSYKF-UHFFFAOYSA-N 0 3 155.201 -0.012 50 0 ABAAHN COCCn1cncc1CN 19090177 168176835 /nfs/dbraw/zinc/17/68/35/168176835.db2.gz MDCFCBFPWMFMFQ-UHFFFAOYSA-N 0 3 155.201 -0.012 50 0 in-vitro ABAAHN COC[C@@H](C)NCC(=O)N(C)C 20041843 168181299 /nfs/dbraw/zinc/18/12/99/168181299.db2.gz NLPQWZBFTYNEKZ-SSDOTTSWSA-N 0 3 174.244 -0.301 50 0 ABAAHN COC[C@@H](F)CN 107258201 168183145 /nfs/dbraw/zinc/18/31/45/168183145.db2.gz BHXJIJFQIQVXKR-BYPYZUCNSA-N 0 3 107.128 -0.070 50 0 ABAAHN COC[C@@H]1CNCCO1 34410861 168185022 /nfs/dbraw/zinc/18/50/22/168185022.db2.gz ZPELJYYPPKJKBE-LURJTMIESA-N 0 3 131.175 -0.379 50 0 in-vitro ABAAHN COC[C@H](C)NCC(=O)N(C)C 20041845 168189576 /nfs/dbraw/zinc/18/95/76/168189576.db2.gz NLPQWZBFTYNEKZ-ZETCQYMHSA-N 0 3 174.244 -0.301 50 0 ABAAHN COC[C@H](F)CN 107258198 168189765 /nfs/dbraw/zinc/18/97/65/168189765.db2.gz BHXJIJFQIQVXKR-SCSAIBSYSA-N 0 3 107.128 -0.070 50 0 ABAAHN COC[C@H]1CNCCO1 34410862 168193619 /nfs/dbraw/zinc/19/36/19/168193619.db2.gz ZPELJYYPPKJKBE-ZCFIWIBFSA-N 0 3 131.175 -0.379 50 0 in-vitro ABAAHN COCc1n[nH]c(CN)n1 61843867 168195956 /nfs/dbraw/zinc/19/59/56/168195956.db2.gz WQRHJVAXXIVWAV-UHFFFAOYSA-N 0 3 142.162 -0.590 50 0 ABAAHN COCc1ncc(CN)c(N)n1 70884109 168196063 /nfs/dbraw/zinc/19/60/63/168196063.db2.gz JGCASAFZYSSRPL-UHFFFAOYSA-N 0 3 168.200 -0.336 50 0 ABAAHN COCn1ncnc1N1CCNCC1 96032229 168198320 /nfs/dbraw/zinc/19/83/20/168198320.db2.gz QZUOAWLTQDIRCL-UHFFFAOYSA-N 0 3 197.242 -0.708 50 0 in-vitro ABAAHN CON(C)C(=O)[C@H]1CC=CCN1 242548704 168199630 /nfs/dbraw/zinc/19/96/30/168199630.db2.gz LTZKAHQXQTVTPG-SSDOTTSWSA-N 0 3 170.212 -0.076 50 0 ABAAHN CON(C)C(=O)[C@@H]1CC=CCN1 242548705 168199796 /nfs/dbraw/zinc/19/97/96/168199796.db2.gz LTZKAHQXQTVTPG-ZETCQYMHSA-N 0 3 170.212 -0.076 50 0 ABAAHN CON(C)C(=O)[C@H](C)N 40859532 168200047 /nfs/dbraw/zinc/20/00/47/168200047.db2.gz FYYCIUWVKMXBFH-BYPYZUCNSA-N 0 3 132.163 -0.647 50 0 in-vitro ABAAHN CON1CCNCC1 104704806 168200393 /nfs/dbraw/zinc/20/03/93/168200393.db2.gz DGUWRXBLZVOIFX-UHFFFAOYSA-N 0 3 116.164 -0.547 50 0 in-vitro ABAAHN CON(C)C(=O)[C@@H](C)N 40859533 168200664 /nfs/dbraw/zinc/20/06/64/168200664.db2.gz FYYCIUWVKMXBFH-SCSAIBSYSA-N 0 3 132.163 -0.647 50 0 in-vitro ABAAHN CO[C@@H]1CNC[C@@H]1F 110915849 168209510 /nfs/dbraw/zinc/20/95/10/168209510.db2.gz DSXGOKWLUVYZCU-CRCLSJGQSA-N 0 3 119.139 -0.057 50 0 in-vitro ABAAHN CO[C@@H]1COC[C@H]1n1cc(CN)nn1 225520009 168209664 /nfs/dbraw/zinc/20/96/64/168209664.db2.gz DIFOQOVHIIKTLT-HTQZYQBOSA-N 0 3 198.226 -0.677 50 0 ABAAHN CO[C@@H]1COC[C@H]1N 62712730 168210219 /nfs/dbraw/zinc/21/02/19/168210219.db2.gz NMZQNYFRBOGYLM-RFZPGFLSSA-N 0 3 117.148 -0.641 50 0 ABAAHN CO[C@@H]1COC[C@@H]1N 62712727 168210281 /nfs/dbraw/zinc/21/02/81/168210281.db2.gz NMZQNYFRBOGYLM-CRCLSJGQSA-N 0 3 117.148 -0.641 50 0 ABAAHN CO[C@@H]1CNC[C@H]1F 95743340 168210655 /nfs/dbraw/zinc/21/06/55/168210655.db2.gz DSXGOKWLUVYZCU-RFZPGFLSSA-N 0 3 119.139 -0.057 50 0 ABAAHN CO[C@H]1CNC[C@H]1F 117280044 168218577 /nfs/dbraw/zinc/21/85/77/168218577.db2.gz DSXGOKWLUVYZCU-UHNVWZDZSA-N 0 3 119.139 -0.057 50 0 ABAAHN CO[C@H]1COC[C@@H]1N 21953277 168218950 /nfs/dbraw/zinc/21/89/50/168218950.db2.gz NMZQNYFRBOGYLM-WHFBIAKZSA-N 0 3 117.148 -0.641 50 0 ABAAHN CO[C@H]1CN[C@H](c2nc[nH]n2)C1 42041051 168219088 /nfs/dbraw/zinc/21/90/88/168219088.db2.gz BVJIJBWVLUAIHX-RITPCOANSA-N 0 3 168.200 -0.146 50 0 ABAAHN CO[C@H]1CN[C@H](c2nnc[nH]2)C1 42041051 168219089 /nfs/dbraw/zinc/21/90/89/168219089.db2.gz BVJIJBWVLUAIHX-RITPCOANSA-N 0 3 168.200 -0.146 50 0 ABAAHN CO[C@H]1COC[C@H]1N 62712731 168219123 /nfs/dbraw/zinc/21/91/23/168219123.db2.gz NMZQNYFRBOGYLM-UHNVWZDZSA-N 0 3 117.148 -0.641 50 0 ABAAHN CO[C@H]1CNC[C@@H]1F 95644316 168219530 /nfs/dbraw/zinc/21/95/30/168219530.db2.gz DSXGOKWLUVYZCU-WHFBIAKZSA-N 0 3 119.139 -0.057 50 0 in-vitro ABAAHN COc1cc(CN)ncn1 83267585 168233647 /nfs/dbraw/zinc/23/36/47/168233647.db2.gz GAQOJPOWNPLPHR-UHFFFAOYSA-N 0 3 139.158 -0.056 50 0 ABAAHN COc1cc(CN)[nH]n1 39095900 168234112 /nfs/dbraw/zinc/23/41/12/168234112.db2.gz TZEXSXCPVJBLFB-UHFFFAOYSA-N 0 3 127.147 -0.123 50 0 ABAAHN COc1cc[nH]c(=O)c1CN 83339592 168242965 /nfs/dbraw/zinc/24/29/65/168242965.db2.gz VMROQIJUGARSEE-UHFFFAOYSA-N 0 3 154.169 -0.158 50 0 ABAAHN COc1ccc(CN)nn1 51523636 168251134 /nfs/dbraw/zinc/25/11/34/168251134.db2.gz OJJIBQJQYBAKQH-UHFFFAOYSA-N 0 3 139.158 -0.056 50 0 ABAAHN COC1CNC1 2547923 168147807 /nfs/dbraw/zinc/14/78/07/168147807.db2.gz AVPAYFOQPGPSCC-UHFFFAOYSA-N 0 3 87.122 -0.395 50 0 in-vitro ABAAHN COc1cnc(CN)cn1 70581452 168280230 /nfs/dbraw/zinc/28/02/30/168280230.db2.gz FUWCQMCZXDHMKH-UHFFFAOYSA-N 0 3 139.158 -0.056 50 0 ABAAHN COc1cncc(CN)n1 78725128 168281808 /nfs/dbraw/zinc/28/18/08/168281808.db2.gz MIHLPTOONCZPHD-UHFFFAOYSA-N 0 3 139.158 -0.056 50 0 ABAAHN COc1coc([C@H](O)CN)cc1=O 4408311 168282591 /nfs/dbraw/zinc/28/25/91/168282591.db2.gz GYHQJZSXIUYKPQ-ZCFIWIBFSA-N 0 3 185.179 -0.360 50 0 ABAAHN COc1coc([C@@H](O)CN)cc1=O 4419517 168283263 /nfs/dbraw/zinc/28/32/63/168283263.db2.gz GYHQJZSXIUYKPQ-LURJTMIESA-N 0 3 185.179 -0.360 50 0 ABAAHN COc1ncc(CN)cn1 20446307 168286449 /nfs/dbraw/zinc/28/64/49/168286449.db2.gz WQGGCEDSKVDHPQ-UHFFFAOYSA-N 0 3 139.158 -0.056 50 0 in-vitro ABAAHN COc1nccc(CN)n1 72206915 168288203 /nfs/dbraw/zinc/28/82/03/168288203.db2.gz WDGIZDYDCQXBDL-UHFFFAOYSA-N 0 3 139.158 -0.056 50 0 in-vitro ABAAHN COc1nn(C)cc1CN 82848577 168289329 /nfs/dbraw/zinc/28/93/29/168289329.db2.gz MGDACALOFCAYGF-UHFFFAOYSA-N 0 3 141.174 -0.113 50 0 ABAAHN CS(=O)(=O)N1CCCNCC1 12505563 168291358 /nfs/dbraw/zinc/29/13/58/168291358.db2.gz HWXMTJPGLBLECG-UHFFFAOYSA-N 0 3 178.257 -0.759 50 0 in-vitro ABAAHN CS(=O)(=O)C1(CN)CCC1 52788904 168291599 /nfs/dbraw/zinc/29/15/99/168291599.db2.gz UXENEQXPIJMSQF-UHFFFAOYSA-N 0 3 163.242 -0.088 50 0 in-vitro ABAAHN CS(=O)(=O)C[C@@H]1CCN1 217749729 168291827 /nfs/dbraw/zinc/29/18/27/168291827.db2.gz DMRXNIZVTJEZHD-YFKPBYRVSA-N 0 3 149.215 -0.607 50 0 ABAAHN CS(=O)(=O)C1(CN)CCOCC1 52788900 168292018 /nfs/dbraw/zinc/29/20/18/168292018.db2.gz RJIQMOPCHKCLJF-UHFFFAOYSA-N 0 3 193.268 -0.461 50 0 in-vitro ABAAHN CS(=O)(=O)C1CNC1 44682100 168292133 /nfs/dbraw/zinc/29/21/33/168292133.db2.gz CUSQXAPAQNXLMS-UHFFFAOYSA-N 0 3 135.188 -0.997 50 0 in-vitro ABAAHN CS(=O)(=O)CCNC1CC1 37489563 168292262 /nfs/dbraw/zinc/29/22/62/168292262.db2.gz CZELEQBIQIGLCK-UHFFFAOYSA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CS(=O)(=O)C1(CN)CC1 52788903 168292285 /nfs/dbraw/zinc/29/22/85/168292285.db2.gz TZIMDZUAEJJJRT-UHFFFAOYSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN CS(=O)(=O)NCCNC1CC1 54267204 168293370 /nfs/dbraw/zinc/29/33/70/168293370.db2.gz DXSDGRVBPDSAIO-UHFFFAOYSA-N 0 3 178.257 -0.712 50 0 ABAAHN CS(=O)(=O)N[C@H]1CCCNC1 19265864 168293890 /nfs/dbraw/zinc/29/38/90/168293890.db2.gz DHGIQFYIIZOGKF-LURJTMIESA-N 0 3 178.257 -0.712 50 0 in-vitro ABAAHN CS(=O)(=O)[C@@H]1CCCNC1 19487614 168293923 /nfs/dbraw/zinc/29/39/23/168293923.db2.gz PBJLJPZGBKCUKM-ZCFIWIBFSA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CS(=O)(=O)N[C@@H]1CCCNC1 19265862 168294403 /nfs/dbraw/zinc/29/44/03/168294403.db2.gz DHGIQFYIIZOGKF-ZCFIWIBFSA-N 0 3 178.257 -0.712 50 0 in-vitro ABAAHN CS(=O)(=O)[C@H]1CCCNC1 19487616 168294773 /nfs/dbraw/zinc/29/47/73/168294773.db2.gz PBJLJPZGBKCUKM-LURJTMIESA-N 0 3 163.242 -0.217 50 0 in-vitro ABAAHN CSCC[C@@H](N)C(N)=O 4556946 168302419 /nfs/dbraw/zinc/30/24/19/168302419.db2.gz GSYTVXOARWSQSV-SCSAIBSYSA-N 0 3 148.231 -0.448 50 0 in-vitro ABAAHN CSCC[C@H](N)C(N)=O 2579082 168302794 /nfs/dbraw/zinc/30/27/94/168302794.db2.gz GSYTVXOARWSQSV-BYPYZUCNSA-N 0 3 148.231 -0.448 50 0 in-vitro ABAAHN C[C@@H](C(=O)NC1CC1)N1CCNCC1 19976872 168326079 /nfs/dbraw/zinc/32/60/79/168326079.db2.gz LNIKQZSKGDWGHM-QMMMGPOBSA-N 0 3 197.282 -0.441 50 0 ABAAHN C[C@@H](C(=O)[O-])N1CCC([NH3+])CC1 42304997 168327165 /nfs/dbraw/zinc/32/71/65/168327165.db2.gz YJZXVJBQLDMQMN-LURJTMIESA-N 0 3 172.228 -0.117 50 0 ABAAHN C[C@@H](C(=O)[O-])[NH+]1CCC(N)CC1 42304997 168327166 /nfs/dbraw/zinc/32/71/66/168327166.db2.gz YJZXVJBQLDMQMN-LURJTMIESA-N 0 3 172.228 -0.117 50 0 ABAAHN C[C@@H](CN)S(C)(=O)=O 58035895 168344986 /nfs/dbraw/zinc/34/49/86/168344986.db2.gz PXTJZUBIUFLKMD-BYPYZUCNSA-N 0 3 137.204 -0.622 50 0 in-vitro ABAAHN C[C@@H](CO)CN1CCN(C)CC1 96341711 168349352 /nfs/dbraw/zinc/34/93/52/168349352.db2.gz QUHRDEWRRRJDME-SECBINFHSA-N 0 3 172.272 -0.138 50 0 ABAAHN C[C@@H](CO)N1CCN(C)CC1 96331755 168351371 /nfs/dbraw/zinc/35/13/71/168351371.db2.gz NCRWIAUNUXORIB-QMMMGPOBSA-N 0 3 158.245 -0.385 50 0 ABAAHN C[C@@H](CO)NCC(=O)NC(C)(C)C 35604366 168351466 /nfs/dbraw/zinc/35/14/66/168351466.db2.gz ZSKPPNNKKAMGEU-ZETCQYMHSA-N 0 3 188.271 -0.129 50 0 ABAAHN C[C@@H](N)C(=O)NC[C@H]1CCCO1 19472681 168357158 /nfs/dbraw/zinc/35/71/58/168357158.db2.gz ZFXASOMNGMTSDY-RNFRBKRXSA-N 0 3 172.228 -0.371 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)N(C)C1CCOCC1 36321022 168357173 /nfs/dbraw/zinc/35/71/73/168357173.db2.gz JJGWAILBNNILRV-SSDOTTSWSA-N 0 3 186.255 -0.029 50 0 ABAAHN C[C@@H](N)C(=O)N1CCSCC1 20257294 168357247 /nfs/dbraw/zinc/35/72/47/168357247.db2.gz PSBMXHAXFVRGAN-ZCFIWIBFSA-N 0 3 174.269 -0.091 50 0 ABAAHN C[C@@H](N)C(=O)N(C)C 19472441 168357284 /nfs/dbraw/zinc/35/72/84/168357284.db2.gz WSFGOLVWRKEQOW-SCSAIBSYSA-N 0 3 116.164 -0.578 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)N1CCN(C)CC1 19476016 168357413 /nfs/dbraw/zinc/35/74/13/168357413.db2.gz YGDUPEFNZMZTTH-SSDOTTSWSA-N 0 3 171.244 -0.892 50 0 ABAAHN C[C@@H](N)C(=O)N1CCCC1 19426088 168357455 /nfs/dbraw/zinc/35/74/55/168357455.db2.gz IVBVTDXOGUNDHC-ZCFIWIBFSA-N 0 3 142.202 -0.044 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)NC[C@@H]1CCCO1 19472678 168357677 /nfs/dbraw/zinc/35/76/77/168357677.db2.gz ZFXASOMNGMTSDY-RQJHMYQMSA-N 0 3 172.228 -0.371 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)NCC1CCOCC1 42784072 168357733 /nfs/dbraw/zinc/35/77/33/168357733.db2.gz ONJSHHZUQWSCKZ-SSDOTTSWSA-N 0 3 186.255 -0.124 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)NC(C)(C)CO 35605334 168358441 /nfs/dbraw/zinc/35/84/41/168358441.db2.gz RFQSRALUDVVSLW-RXMQYKEDSA-N 0 3 160.217 -0.779 50 0 ABAAHN C[C@@H](N)C(=O)N1CCOCC1 19422770 168359070 /nfs/dbraw/zinc/35/90/70/168359070.db2.gz SLVJYKCZTXDMFR-ZCFIWIBFSA-N 0 3 158.201 -0.808 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)NCCF 149646845 168359317 /nfs/dbraw/zinc/35/93/17/168359317.db2.gz ZSGXAUORGBEYFK-SCSAIBSYSA-N 0 3 134.154 -0.581 50 0 in-vitro ABAAHN C[C@@H](N)C(=O)NCCN1CCCCC1 42477070 168359385 /nfs/dbraw/zinc/35/93/85/168359385.db2.gz ZQGMBDFNUBPXHP-SECBINFHSA-N 0 3 199.298 -0.064 50 0 ABAAHN C[C@@H](N)C(=O)N1CCC(O)CC1 19429777 168359388 /nfs/dbraw/zinc/35/93/88/168359388.db2.gz BMDWHNBDVSKPEF-ZCFIWIBFSA-N 0 3 172.228 -0.683 50 0 ABAAHN C[C@@H](N)C(=O)NC1CC1 19809580 168359423 /nfs/dbraw/zinc/35/94/23/168359423.db2.gz WOGMZIHOIMCTJY-SCSAIBSYSA-N 0 3 128.175 -0.388 50 0 ABAAHN C[C@@H](N)C1(S(C)(=O)=O)CC1 225751392 168359697 /nfs/dbraw/zinc/35/96/97/168359697.db2.gz IFPDBWUNKTYZFA-RXMQYKEDSA-N 0 3 163.242 -0.089 50 0 in-vitro ABAAHN C[C@@H](N)CS(C)(=O)=O 40543564 168364299 /nfs/dbraw/zinc/36/42/99/168364299.db2.gz NKJASCWYRCSSQE-SCSAIBSYSA-N 0 3 137.204 -0.622 50 0 in-vitro ABAAHN C[C@@H](N)CS(=O)(=O)N(C)C 41168084 168364744 /nfs/dbraw/zinc/36/47/44/168364744.db2.gz HNXKPJCKCHQTRU-RXMQYKEDSA-N 0 3 166.246 -0.775 50 0 ABAAHN C[C@@H](N)[C@@H](C)S(C)(=O)=O 54930155 168366246 /nfs/dbraw/zinc/36/62/46/168366246.db2.gz JWUIFZAEERKLCA-RFZPGFLSSA-N 0 3 151.231 -0.233 50 0 in-vitro ABAAHN C[C@@H](N)c1cnnn1C 128314790 168371293 /nfs/dbraw/zinc/37/12/93/168371293.db2.gz AERFFVLJKPEURK-SCSAIBSYSA-N 0 3 126.163 -0.165 50 0 ABAAHN C[C@@H](N)c1cn(C)nn1 82848154 168371943 /nfs/dbraw/zinc/37/19/43/168371943.db2.gz CPIUETQFTNIZMQ-SCSAIBSYSA-N 0 3 126.163 -0.165 50 0 ABAAHN C[C@@H](N)c1nc[nH]n1 42041021 168375612 /nfs/dbraw/zinc/37/56/12/168375612.db2.gz IMLWJUNNDJGOPB-GSVOUGTGSA-N 0 3 112.136 -0.176 50 0 in-vitro ABAAHN C[C@@H](N)c1nnc[nH]1 42041021 168375613 /nfs/dbraw/zinc/37/56/13/168375613.db2.gz IMLWJUNNDJGOPB-GSVOUGTGSA-N 0 3 112.136 -0.176 50 0 in-vitro ABAAHN C[C@@H](O)CCNC(=O)C(C)(C)N 42783926 168388613 /nfs/dbraw/zinc/38/86/13/168388613.db2.gz RPOPDWSMNUATJC-ZCFIWIBFSA-N 0 3 174.244 -0.389 50 0 ABAAHN C[C@@H](O)CCON1CCNCC1 95496155 168388681 /nfs/dbraw/zinc/38/86/81/168388681.db2.gz UEVYSDYPGREFGP-MRVPVSSYSA-N 0 3 174.244 -0.406 50 0 ABAAHN C[C@@H](O)CCNC(=O)[C@@H](C)N 42783914 168389445 /nfs/dbraw/zinc/38/94/45/168389445.db2.gz KHECNSGYRDUQTE-PHDIDXHHSA-N 0 3 160.217 -0.779 50 0 ABAAHN C[C@@H](O)C1CN(C)C1 72193730 168389479 /nfs/dbraw/zinc/38/94/79/168389479.db2.gz MCGGNCUHFFNTAE-RXMQYKEDSA-N 0 3 115.176 -0.071 50 0 ABAAHN C[C@@H](O)CN(C)c1ccc(NN)nn1 624 168391301 /nfs/dbraw/zinc/39/13/01/168391301.db2.gz KYIAWOXNPBANEW-ZCFIWIBFSA-N 0 3 197.242 -0.421 50 0 in-man ABAAHN C[C@@H](O)CN(CCO)C[C@@H](C)O 393564 168391745 /nfs/dbraw/zinc/39/17/45/168391745.db2.gz HHKUQCFQGCCLGA-HTQZYQBOSA-N 0 3 177.244 -0.958 50 0 ABAAHN C[C@@H](O)CN1CCN(C)CC1 32005834 168393242 /nfs/dbraw/zinc/39/32/42/168393242.db2.gz PCAFNJDUSMKKHJ-MRVPVSSYSA-N 0 3 158.245 -0.385 50 0 in-vitro ABAAHN C[C@@H](O)CNCc1cnc(N)nc1 46085435 168395740 /nfs/dbraw/zinc/39/57/40/168395740.db2.gz ADGLVWKHERYJAW-ZCFIWIBFSA-N 0 3 182.227 -0.471 50 0 ABAAHN C[C@@H](O)C[C@H]1COCCN1 95829703 168397331 /nfs/dbraw/zinc/39/73/31/168397331.db2.gz BPHMQGAVIVAZMP-RQJHMYQMSA-N 0 3 145.202 -0.254 50 0 in-vitro ABAAHN C[C@@H](O)C[C@@H]1COCCN1 95829701 168397477 /nfs/dbraw/zinc/39/74/77/168397477.db2.gz BPHMQGAVIVAZMP-RNFRBKRXSA-N 0 3 145.202 -0.254 50 0 in-vitro ABAAHN C[C@@H]1CCCN1C(=O)CN 37911980 168420103 /nfs/dbraw/zinc/42/01/03/168420103.db2.gz ADICZXSZCCYQBO-ZCFIWIBFSA-N 0 3 142.202 -0.044 50 0 ABAAHN C[C@@H]1C[C@H](N)C(=O)N1c1cnn(C)c1 71790743 168474319 /nfs/dbraw/zinc/47/43/19/168474319.db2.gz LPSKUALHJMUVSH-SVRRBLITSA-N 0 3 194.238 -0.127 50 0 in-vitro ABAAHN C[C@@H]1NC[C@@H]1O 34625761 168484714 /nfs/dbraw/zinc/48/47/14/168484714.db2.gz QIFJASJJDSEUFV-IMJSIDKUSA-N 0 3 87.122 -0.661 50 0 in-vitro ABAAHN C[C@H](N)C(=O)N1CCSCC1 20257295 168542358 /nfs/dbraw/zinc/54/23/58/168542358.db2.gz PSBMXHAXFVRGAN-LURJTMIESA-N 0 3 174.269 -0.091 50 0 ABAAHN C[C@H]1CC(=O)NCCN1 39120606 168594500 /nfs/dbraw/zinc/59/45/00/168594500.db2.gz BJPCEVKBOAXMAH-YFKPBYRVSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN C[C@H]1CNCC[S@@](=O)C1 85339740 168638523 /nfs/dbraw/zinc/63/85/23/168638523.db2.gz CCWAFGCTNZKBQD-RCOVLWMOSA-N 0 3 147.243 -0.026 50 0 in-vitro ABAAHN C[C@H]1CNCCO1 1656342 168639602 /nfs/dbraw/zinc/63/96/02/168639602.db2.gz LQMMFVPUIVBYII-YFKPBYRVSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN Cc1noc(N2CCNCC2)n1 60301982 169002120 /nfs/dbraw/zinc/00/21/20/169002120.db2.gz JOFZZOBYMBDDRM-UHFFFAOYSA-N 0 3 168.200 -0.212 50 0 ABAAHN Cc1nonc1N1CCNCC1 20418061 169005412 /nfs/dbraw/zinc/00/54/12/169005412.db2.gz FDGKYEGTMQYQRE-UHFFFAOYSA-N 0 3 168.200 -0.212 50 0 ABAAHN Cn1c(CO)cnc1N 74937992 169032398 /nfs/dbraw/zinc/03/23/98/169032398.db2.gz BQRWIUDGCNMEEQ-UHFFFAOYSA-N 0 3 127.147 -0.505 50 0 ABAAHN Cn1cc(CN)nn1 50224552 169037626 /nfs/dbraw/zinc/03/76/26/169037626.db2.gz APBBDOUBRYKATO-UHFFFAOYSA-N 0 3 112.136 -0.726 50 0 ABAAHN Cn1cc(CN)cn1 32356 169038702 /nfs/dbraw/zinc/03/87/02/169038702.db2.gz KFTRXTSNTQSGNE-UHFFFAOYSA-N 0 3 111.148 -0.121 50 0 in-vitro ABAAHN Cn1cc(CNCCO)cn1 2025585 169038984 /nfs/dbraw/zinc/03/89/84/169038984.db2.gz PNYUPJKMGKFHDO-UHFFFAOYSA-N 0 3 155.201 -0.498 50 0 ABAAHN Cn1cc(N2CCC[C@H](N)C2=O)cn1 68592149 169039905 /nfs/dbraw/zinc/03/99/05/169039905.db2.gz PHVAKYVNJQPQSD-QMMMGPOBSA-N 0 3 194.238 -0.126 50 0 in-vitro ABAAHN Cn1cc(N2CCNCC2)cn1 37483279 169040169 /nfs/dbraw/zinc/04/01/69/169040169.db2.gz CEDXNHGVYPISPG-UHFFFAOYSA-N 0 3 166.228 -0.170 50 0 in-vitro ABAAHN Cn1cc(N2CCC[C@@H](N)C2=O)cn1 68592155 169040195 /nfs/dbraw/zinc/04/01/95/169040195.db2.gz PHVAKYVNJQPQSD-MRVPVSSYSA-N 0 3 194.238 -0.126 50 0 in-vitro ABAAHN Cn1cc(C[C@H](CN)C(N)=O)cn1 20580097 169040325 /nfs/dbraw/zinc/04/03/25/169040325.db2.gz JITUXOPBZZPCTO-SSDOTTSWSA-N 0 3 182.227 -0.977 50 0 ABAAHN Cn1cc(C[C@@H](CN)C(N)=O)cn1 20580094 169040472 /nfs/dbraw/zinc/04/04/72/169040472.db2.gz JITUXOPBZZPCTO-ZETCQYMHSA-N 0 3 182.227 -0.977 50 0 ABAAHN Cn1cc([C@@H](N)CO)cn1 38124695 169041260 /nfs/dbraw/zinc/04/12/60/169041260.db2.gz OZVXTNDTEWDMGH-LURJTMIESA-N 0 3 141.174 -0.588 50 0 in-vitro ABAAHN Cn1cc([C@H](N)CO)cn1 38124694 169041507 /nfs/dbraw/zinc/04/15/07/169041507.db2.gz OZVXTNDTEWDMGH-ZCFIWIBFSA-N 0 3 141.174 -0.588 50 0 in-vitro ABAAHN Cn1cc(O)c(=O)cc1CN 72281960 169041515 /nfs/dbraw/zinc/04/15/15/169041515.db2.gz CEFWEFPDYNGWGM-UHFFFAOYSA-N 0 3 154.169 -0.450 50 0 in-vitro ABAAHN Cn1cc([C@@H]2NC(=O)CC[C@@H]2N)cn1 68577487 169041520 /nfs/dbraw/zinc/04/15/20/169041520.db2.gz RCGVCIKWTUKRDV-CBAPKCEASA-N 0 3 194.238 -0.302 50 0 ABAAHN Cn1cc([C@@H](N)CN)cn1 35676962 169041854 /nfs/dbraw/zinc/04/18/54/169041854.db2.gz HIWAIHBATLLXPU-LURJTMIESA-N 0 3 140.190 -0.621 50 0 in-vitro ABAAHN Cn1cc([C@H](N)CN)cn1 35676961 169042295 /nfs/dbraw/zinc/04/22/95/169042295.db2.gz HIWAIHBATLLXPU-ZCFIWIBFSA-N 0 3 140.190 -0.621 50 0 in-vitro ABAAHN Cn1cc([C@@H]2NC(=O)CC[C@H]2N)cn1 68577483 169042498 /nfs/dbraw/zinc/04/24/98/169042498.db2.gz RCGVCIKWTUKRDV-APPZFPTMSA-N 0 3 194.238 -0.302 50 0 ABAAHN Cn1cc([C@H]2NC(=O)CC[C@H]2N)cn1 68577481 169043583 /nfs/dbraw/zinc/04/35/83/169043583.db2.gz RCGVCIKWTUKRDV-VXNVDRBHSA-N 0 3 194.238 -0.302 50 0 ABAAHN Cn1cc([C@H]2NC(=O)CC[C@@H]2N)cn1 68577485 169043941 /nfs/dbraw/zinc/04/39/41/169043941.db2.gz RCGVCIKWTUKRDV-IONNQARKSA-N 0 3 194.238 -0.302 50 0 ABAAHN Cn1ccc(CN)n1 2559427 169044906 /nfs/dbraw/zinc/04/49/06/169044906.db2.gz SSXDUSOCSNXBPO-UHFFFAOYSA-N 0 3 111.148 -0.121 50 0 in-vitro ABAAHN Cn1ccc(N2CCC[C@@H](N)C2=O)n1 71373549 169045990 /nfs/dbraw/zinc/04/59/90/169045990.db2.gz GXVJMKKKYNEMNA-SSDOTTSWSA-N 0 3 194.238 -0.126 50 0 in-vitro ABAAHN Cn1ccc(N2CCC[C@H](N)C2=O)n1 71373547 169046003 /nfs/dbraw/zinc/04/60/03/169046003.db2.gz GXVJMKKKYNEMNA-ZETCQYMHSA-N 0 3 194.238 -0.126 50 0 in-vitro ABAAHN Cn1ccc(N2CC[C@H](N)C2=O)n1 68575128 169046982 /nfs/dbraw/zinc/04/69/82/169046982.db2.gz ZDAJYANVWRSSAH-LURJTMIESA-N 0 3 180.211 -0.516 50 0 in-vitro ABAAHN Cn1ccc(N2CC[C@@H](N)C2=O)n1 68575131 169047069 /nfs/dbraw/zinc/04/70/69/169047069.db2.gz ZDAJYANVWRSSAH-ZCFIWIBFSA-N 0 3 180.211 -0.516 50 0 in-vitro ABAAHN Cn1cccc(CN)c1=O 62171180 169048046 /nfs/dbraw/zinc/04/80/46/169048046.db2.gz JDEADTYIKGFNGQ-UHFFFAOYSA-N 0 3 138.170 -0.156 50 0 ABAAHN Cn1ccnc1N1CCNCC1 11920168 169051210 /nfs/dbraw/zinc/05/12/10/169051210.db2.gz OYBUININCBHVPI-UHFFFAOYSA-N 0 3 166.228 -0.170 50 0 in-vitro ABAAHN Cn1ccnc1[C@H]1CNCCN1 98095553 169054002 /nfs/dbraw/zinc/05/40/02/169054002.db2.gz QZFJHSAPLHASTC-SSDOTTSWSA-N 0 3 166.228 -0.346 50 0 ABAAHN Cn1ccnc1[C@@H]1CNCCN1 98095552 169054172 /nfs/dbraw/zinc/05/41/72/169054172.db2.gz QZFJHSAPLHASTC-ZETCQYMHSA-N 0 3 166.228 -0.346 50 0 ABAAHN Cn1cnc2c(c1=O)CCNC2 84249240 169055155 /nfs/dbraw/zinc/05/51/55/169055155.db2.gz LYWYQTFDWYZQHK-UHFFFAOYSA-N 0 3 165.196 -0.574 50 0 ABAAHN Cn1cnc(CN)c1 4262660 169056745 /nfs/dbraw/zinc/05/67/45/169056745.db2.gz YSEAGFBRAQOCFM-UHFFFAOYSA-N 0 3 111.148 -0.121 50 0 in-vitro ABAAHN Cn1cncc1[C@@H](N)CO 82838428 169057476 /nfs/dbraw/zinc/05/74/76/169057476.db2.gz HIVJYTGNPFBHNO-YFKPBYRVSA-N 0 3 141.174 -0.588 50 0 ABAAHN Cn1cncc1CN 4262677 169057662 /nfs/dbraw/zinc/05/76/62/169057662.db2.gz PYAQTQXFMQWCHQ-UHFFFAOYSA-N 0 3 111.148 -0.121 50 0 ABAAHN Cn1cncc1[C@H](N)CO 82838426 169057701 /nfs/dbraw/zinc/05/77/01/169057701.db2.gz HIVJYTGNPFBHNO-RXMQYKEDSA-N 0 3 141.174 -0.588 50 0 ABAAHN Cn1cnnc1N1CCNCC1 59455955 169059396 /nfs/dbraw/zinc/05/93/96/169059396.db2.gz OEQQSRKLXHARQU-UHFFFAOYSA-N 0 3 167.216 -0.775 50 0 in-vitro ABAAHN Cn1nc(CO)c2c1CNCC2 96341524 169061795 /nfs/dbraw/zinc/06/17/95/169061795.db2.gz UQRJUWNZLANVEO-UHFFFAOYSA-N 0 3 167.212 -0.442 50 0 ABAAHN Cn1nc(CO)c2c1CCNC2 47218848 169061948 /nfs/dbraw/zinc/06/19/48/169061948.db2.gz XXGJXWZYCCJXKI-UHFFFAOYSA-N 0 3 167.212 -0.442 50 0 ABAAHN Cn1nc(C(N)=O)c2c1CCNC2 72109533 169062006 /nfs/dbraw/zinc/06/20/06/169062006.db2.gz PGHGGDLINALNJD-UHFFFAOYSA-N 0 3 180.211 -0.835 50 0 in-vitro ABAAHN Cn1nc2c(c1CN)COCC2 107300018 169062438 /nfs/dbraw/zinc/06/24/38/169062438.db2.gz FAPWQUFZZGJCEV-UHFFFAOYSA-N 0 3 167.212 -0.049 50 0 ABAAHN Cn1nc2c(cc1=O)CNCC2 63169781 169062498 /nfs/dbraw/zinc/06/24/98/169062498.db2.gz VQKHNWPVBIRRNP-UHFFFAOYSA-N 0 3 165.196 -0.574 50 0 in-vitro ABAAHN Cn1nccc1[C@@H](N)CO 82838491 169067219 /nfs/dbraw/zinc/06/72/19/169067219.db2.gz CWYPOBWZHYYXOB-YFKPBYRVSA-N 0 3 141.174 -0.588 50 0 ABAAHN Cn1nccc1[C@H](N)CO 82838489 169067448 /nfs/dbraw/zinc/06/74/48/169067448.db2.gz CWYPOBWZHYYXOB-RXMQYKEDSA-N 0 3 141.174 -0.588 50 0 ABAAHN Cn1nccc1[C@@H]1NC(=O)CC[C@H]1N 164800525 169068439 /nfs/dbraw/zinc/06/84/39/169068439.db2.gz ILJMTLNANLVYOF-HZGVNTEJSA-N 0 3 194.238 -0.302 50 0 ABAAHN Cn1nncc1CN 62299111 169070063 /nfs/dbraw/zinc/07/00/63/169070063.db2.gz PVWKPXNAMNJOFY-UHFFFAOYSA-N 0 3 112.136 -0.726 50 0 ABAAHN FC[C@@H]1CNCCO1 136929245 169078335 /nfs/dbraw/zinc/07/83/35/169078335.db2.gz RZDBTESSDPWAMG-RXMQYKEDSA-N 0 3 119.139 -0.056 50 0 ABAAHN FCCOC1CNC1 42769729 169079277 /nfs/dbraw/zinc/07/92/77/169079277.db2.gz FDFQAIBXMIUANA-UHFFFAOYSA-N 0 3 119.139 -0.056 50 0 in-vitro ABAAHN FC[C@H]1CNCCO1 136929303 169079945 /nfs/dbraw/zinc/07/99/45/169079945.db2.gz RZDBTESSDPWAMG-YFKPBYRVSA-N 0 3 119.139 -0.056 50 0 ABAAHN NC[C@H]1CCCS1(=O)=O 28531651 169216634 /nfs/dbraw/zinc/21/66/34/169216634.db2.gz KEVGTNCSNMGZGG-RXMQYKEDSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN N=C(N)CF 4682901 169135666 /nfs/dbraw/zinc/13/56/66/169135666.db2.gz HAIYEFMGUXOXIY-UHFFFAOYSA-N 0 3 76.074 -0.108 50 0 in-vitro ABAAHN NC(N)=NOCCN1CCCC1 45069073 169139313 /nfs/dbraw/zinc/13/93/13/169139313.db2.gz NLIKADDDDWOYEP-UHFFFAOYSA-N 0 3 172.232 -0.503 50 0 ABAAHN N=C(N)c1cc(N)ccn1 61814362 169139563 /nfs/dbraw/zinc/13/95/63/169139563.db2.gz VHDNEOWUSNNQSJ-UHFFFAOYSA-N 0 3 136.158 -0.052 50 0 in-vitro ABAAHN N=C(N)c1cc[nH]n1 83267243 169139614 /nfs/dbraw/zinc/13/96/14/169139614.db2.gz WBNTUGPRADFXAL-UHFFFAOYSA-N 0 3 110.120 -0.306 50 0 ABAAHN N=C(N)c1ccncn1 39052138 169140686 /nfs/dbraw/zinc/14/06/86/169140686.db2.gz QSAPNXNLWSGIPY-UHFFFAOYSA-N 0 3 122.131 -0.239 50 0 ABAAHN N=C(N)n1cncn1 6585615 169140719 /nfs/dbraw/zinc/14/07/19/169140719.db2.gz CDIOIIJXUJXYPB-UHFFFAOYSA-N 0 3 111.108 -0.980 50 0 in-vivo ABAAHN N=C(N)c1cncnc1 14807888 169141110 /nfs/dbraw/zinc/14/11/10/169141110.db2.gz KYPREUXQEYJYPR-UHFFFAOYSA-N 0 3 122.131 -0.239 50 0 in-vitro ABAAHN NCC(N)=O 35874641 169143698 /nfs/dbraw/zinc/14/36/98/169143698.db2.gz BEBCJVAWIBVWNZ-UHFFFAOYSA-N 0 3 74.083 -0.520 50 0 in-vivo ABAAHN NC(=O)C1(N)CCCC1 2383265 169145877 /nfs/dbraw/zinc/14/58/77/169145877.db2.gz YGVGITVCEHRBDK-UHFFFAOYSA-N 0 3 128.175 -0.257 50 0 in-vitro ABAAHN NC(=O)C1(N)CCC1 37941168 169146043 /nfs/dbraw/zinc/14/60/43/169146043.db2.gz SILFUQGFSMYYME-UHFFFAOYSA-N 0 3 114.148 -0.647 50 0 in-vitro ABAAHN NC(=O)C1(N2CCNCC2)CCCC1 37945688 169146058 /nfs/dbraw/zinc/14/60/58/169146058.db2.gz UPCXECJVRKDQSJ-UHFFFAOYSA-N 0 3 197.282 -0.310 50 0 in-vitro ABAAHN NC(=O)C1(N)CCSCC1 41048787 169146354 /nfs/dbraw/zinc/14/63/54/169146354.db2.gz CVOPGIXOTHYODU-UHFFFAOYSA-N 0 3 160.242 -0.304 50 0 ABAAHN NC(=O)C1(N)Cc2ccccc2C1 37870585 169146419 /nfs/dbraw/zinc/14/64/19/169146419.db2.gz SYVNOQNYJLAPSG-UHFFFAOYSA-N 0 3 176.219 -0.032 50 0 in-vitro ABAAHN NC(=O)CC[C@@H](N)C(=O)N1CCCC1 95221205 169149552 /nfs/dbraw/zinc/14/95/52/169149552.db2.gz FAAZAHIRCXGFFM-SSDOTTSWSA-N 0 3 199.254 -0.798 50 0 ABAAHN NC(=O)CC[C@H](N)C(=O)N1CCCC1 34049861 169149858 /nfs/dbraw/zinc/14/98/58/169149858.db2.gz FAAZAHIRCXGFFM-ZETCQYMHSA-N 0 3 199.254 -0.798 50 0 ABAAHN NC(=O)CN(C[C@H]1CCOC1)C1CC1 58403690 169150348 /nfs/dbraw/zinc/15/03/48/169150348.db2.gz LHZNURJSVAGNDF-MRVPVSSYSA-N 0 3 198.266 -0.027 50 0 ABAAHN NC(=O)CNC1CC1 19277307 169150591 /nfs/dbraw/zinc/15/05/91/169150591.db2.gz PCVOBSZOJJBJJP-UHFFFAOYSA-N 0 3 114.148 -0.776 50 0 in-vitro ABAAHN NC(=O)CN(C[C@@H]1CCOC1)C1CC1 58403687 169151706 /nfs/dbraw/zinc/15/17/06/169151706.db2.gz LHZNURJSVAGNDF-QMMMGPOBSA-N 0 3 198.266 -0.027 50 0 ABAAHN NC(=O)CN1CCCC1 394090 169151958 /nfs/dbraw/zinc/15/19/58/169151958.db2.gz LBTUTDYXOOUODJ-UHFFFAOYSA-N 0 3 128.175 -0.433 50 0 ABAAHN NC(=O)CNC1CCOCC1 36303699 169152189 /nfs/dbraw/zinc/15/21/89/169152189.db2.gz VECCPUSGDDYIIH-UHFFFAOYSA-N 0 3 158.201 -0.760 50 0 ABAAHN NC(=O)N1CCCNCC1 21958204 169156314 /nfs/dbraw/zinc/15/63/14/169156314.db2.gz QDYWEAYMBBJBPO-UHFFFAOYSA-N 0 3 143.190 -0.640 50 0 in-vitro ABAAHN NC(=O)[C@@H](N)CC(F)(F)F 39566090 169159052 /nfs/dbraw/zinc/15/90/52/169159052.db2.gz DHDGBSPEABIHLZ-REOHCLBHSA-N 0 3 156.107 -0.249 50 0 ABAAHN NC(=O)[C@@H](N)C1CC1 48673262 169159755 /nfs/dbraw/zinc/15/97/55/169159755.db2.gz LSDBHHOICLCJIL-BYPYZUCNSA-N 0 3 114.148 -0.791 50 0 ABAAHN NC(=O)[C@@H](O)[C@@H](N)CC1CCC1 72232747 169160093 /nfs/dbraw/zinc/16/00/93/169160093.db2.gz UTALHROEBHXMFG-BQBZGAKWSA-N 0 3 172.228 -0.650 50 0 in-vitro ABAAHN NC(=O)[C@@H](N)Cc1ccc(O)cc1 4899513 169160244 /nfs/dbraw/zinc/16/02/44/169160244.db2.gz PQFMNVGMJJMLAE-QMMMGPOBSA-N 0 3 180.207 -0.253 50 0 endogenous,in-man ABAAHN NC(=O)[C@@H]1CCCCN1 168024 169160656 /nfs/dbraw/zinc/16/06/56/169160656.db2.gz XIMBESZRBTVIOD-YFKPBYRVSA-N 0 3 128.175 -0.386 50 0 in-vitro ABAAHN NC(=O)[C@@H]1C[C@H](F)CN1 71257594 169160658 /nfs/dbraw/zinc/16/06/58/169160658.db2.gz UMTORPRXIWIVFS-IMJSIDKUSA-N 0 3 132.138 -0.828 50 0 in-vitro ABAAHN NC(=O)[C@@H]1C[C@@H](F)CN1 85223459 169160753 /nfs/dbraw/zinc/16/07/53/169160753.db2.gz UMTORPRXIWIVFS-DMTCNVIQSA-N 0 3 132.138 -0.828 50 0 in-vitro ABAAHN NC(=O)[C@@H](O)[C@H](N)CC1CCC1 72232748 169161439 /nfs/dbraw/zinc/16/14/39/169161439.db2.gz UTALHROEBHXMFG-RQJHMYQMSA-N 0 3 172.228 -0.650 50 0 in-vitro ABAAHN NC(=O)[C@H](O)[C@@H](N)CC1CCC1 72232749 169162288 /nfs/dbraw/zinc/16/22/88/169162288.db2.gz UTALHROEBHXMFG-NKWVEPMBSA-N 0 3 172.228 -0.650 50 0 in-vitro ABAAHN NC(=O)[C@H](N)C1CC1 48673264 169162431 /nfs/dbraw/zinc/16/24/31/169162431.db2.gz LSDBHHOICLCJIL-SCSAIBSYSA-N 0 3 114.148 -0.791 50 0 ABAAHN NC(=O)[C@H](N)CC(F)(F)F 39566091 169162470 /nfs/dbraw/zinc/16/24/70/169162470.db2.gz DHDGBSPEABIHLZ-UWTATZPHSA-N 0 3 156.107 -0.249 50 0 ABAAHN NC(=O)[C@H](N)Cc1ccc(O)cc1 5273947 169162578 /nfs/dbraw/zinc/16/25/78/169162578.db2.gz PQFMNVGMJJMLAE-MRVPVSSYSA-N 0 3 180.207 -0.253 50 0 endogenous,in-man ABAAHN NC(=O)[C@H](O)[C@H](N)CC1CCC1 72232746 169162649 /nfs/dbraw/zinc/16/26/49/169162649.db2.gz UTALHROEBHXMFG-RNFRBKRXSA-N 0 3 172.228 -0.650 50 0 in-vitro ABAAHN NC(=O)[C@H]1CCCCN1 3883560 169162797 /nfs/dbraw/zinc/16/27/97/169162797.db2.gz XIMBESZRBTVIOD-RXMQYKEDSA-N 0 3 128.175 -0.386 50 0 in-vitro ABAAHN NC(=O)c1[nH]nc2c1CNCC2 42783840 169163852 /nfs/dbraw/zinc/16/38/52/169163852.db2.gz CCBPUNAGDNLBCE-UHFFFAOYSA-N 0 3 166.184 -0.846 50 0 ABAAHN NC(=O)[C@H]1C[C@@H](F)CN1 85223463 169164133 /nfs/dbraw/zinc/16/41/33/169164133.db2.gz UMTORPRXIWIVFS-QWWZWVQMSA-N 0 3 132.138 -0.828 50 0 ABAAHN NC(=O)[C@H]1C[C@H](F)CN1 85223460 169164307 /nfs/dbraw/zinc/16/43/07/169164307.db2.gz UMTORPRXIWIVFS-IUYQGCFVSA-N 0 3 132.138 -0.828 50 0 ABAAHN NCC(=O)NC1CCC1 52210884 169174276 /nfs/dbraw/zinc/17/42/76/169174276.db2.gz CIXJOARUJVZAME-UHFFFAOYSA-N 0 3 128.175 -0.386 50 0 in-vitro ABAAHN NCC(=O)NCC1CCOCC1 42784070 169174644 /nfs/dbraw/zinc/17/46/44/169174644.db2.gz ZTEMGWZWVSGBHP-UHFFFAOYSA-N 0 3 172.228 -0.512 50 0 ABAAHN NCC(=O)NCCF 116904002 169174659 /nfs/dbraw/zinc/17/46/59/169174659.db2.gz HZOVEFVMTURZDS-UHFFFAOYSA-N 0 3 120.127 -0.969 50 0 in-vitro ABAAHN NCC(=O)NC1CC1 4207157 169174701 /nfs/dbraw/zinc/17/47/01/169174701.db2.gz CAYSWNDCZRTXGL-UHFFFAOYSA-N 0 3 114.148 -0.776 50 0 in-vitro ABAAHN NCC(=O)NCCN1CCCCC1 49575446 169174735 /nfs/dbraw/zinc/17/47/35/169174735.db2.gz BYXNJTVXNDSSJD-UHFFFAOYSA-N 0 3 185.271 -0.453 50 0 ABAAHN NCC(=O)NCc1ccncc1 11805411 169174871 /nfs/dbraw/zinc/17/48/71/169174871.db2.gz JLHLSIBLXLRBEC-UHFFFAOYSA-N 0 3 165.196 -0.344 50 0 in-vitro ABAAHN NCC(=O)NCc1ccco1 4218293 169174915 /nfs/dbraw/zinc/17/49/15/169174915.db2.gz MRXAHEGHPPJMAI-UHFFFAOYSA-N 0 3 154.169 -0.146 50 0 in-vitro ABAAHN NCC(=O)NCC(F)F 132486755 169175067 /nfs/dbraw/zinc/17/50/67/169175067.db2.gz KCEIKSLIMOHDGN-UHFFFAOYSA-N 0 3 138.117 -0.674 50 0 in-vitro ABAAHN NCC(=O)NC1CCC(O)CC1 19474497 169175080 /nfs/dbraw/zinc/17/50/80/169175080.db2.gz RFUGIGGIMMVTAE-UHFFFAOYSA-N 0 3 172.228 -0.635 50 0 ABAAHN NCC(=O)NCc1ccccn1 11805409 169175097 /nfs/dbraw/zinc/17/50/97/169175097.db2.gz WMZPHHADOVYGMG-UHFFFAOYSA-N 0 3 165.196 -0.344 50 0 in-vitro ABAAHN NCC(=O)NC[C@H]1CCCO1 19427669 169175225 /nfs/dbraw/zinc/17/52/25/169175225.db2.gz XIEYNCQPAWERQI-ZCFIWIBFSA-N 0 3 158.201 -0.760 50 0 ABAAHN NCC(=O)NCC(F)(F)F 19504740 169175357 /nfs/dbraw/zinc/17/53/57/169175357.db2.gz ACUOJJBRHCFOKT-UHFFFAOYSA-N 0 3 156.107 -0.376 50 0 in-vitro ABAAHN NCC(=O)NCC1CC1 19488236 169175479 /nfs/dbraw/zinc/17/54/79/169175479.db2.gz JVYHHHJMMGRKTQ-UHFFFAOYSA-N 0 3 128.175 -0.529 50 0 in-vitro ABAAHN NCC(=O)NCc1cccnc1 11805410 169175608 /nfs/dbraw/zinc/17/56/08/169175608.db2.gz GVFXEJSBWKGENB-UHFFFAOYSA-N 0 3 165.196 -0.344 50 0 in-vitro ABAAHN NCC(=O)NC[C@@H]1CCCO1 19427667 169175633 /nfs/dbraw/zinc/17/56/33/169175633.db2.gz XIEYNCQPAWERQI-LURJTMIESA-N 0 3 158.201 -0.760 50 0 ABAAHN [NH3+]CCCc1cc(=O)[nH][n-]1 105728404 169181110 /nfs/dbraw/zinc/18/11/10/169181110.db2.gz BYOLXWWFPWRNQB-UHFFFAOYSA-N 0 3 141.174 -0.399 50 0 ABAAHN NCCC[NH2+]CCCC(=O)[O-] 5112922 169184165 /nfs/dbraw/zinc/18/41/65/169184165.db2.gz JUBNBYBUFCFLHB-UHFFFAOYSA-N 0 3 160.217 -0.210 50 0 endogenous,in-man ABAAHN NCCC[NH2+]CC(=O)[O-] 2516943 169184278 /nfs/dbraw/zinc/18/42/78/169184278.db2.gz DHGYLUFLENKZHH-UHFFFAOYSA-N 0 3 132.163 -0.991 50 0 in-vitro ABAAHN [NH3+]CCCc1c[n-][nH]c1=O 100011400 169184644 /nfs/dbraw/zinc/18/46/44/169184644.db2.gz LMLXMJPJCSUFAB-YFKPBYRVSA-N 0 3 141.174 -0.543 50 0 in-vitro ABAAHN [NH3+]CCCc1c[n-][nH]c1=O 100011397 169185013 /nfs/dbraw/zinc/18/50/13/169185013.db2.gz LMLXMJPJCSUFAB-RXMQYKEDSA-N 0 3 141.174 -0.543 50 0 in-vitro ABAAHN NCCF 44280651 169186545 /nfs/dbraw/zinc/18/65/45/169186545.db2.gz FURHRJBOFNDYTG-UHFFFAOYSA-N 0 3 63.075 -0.085 50 0 in-vitro ABAAHN NCCn1cc2[nH]cccc-2c1=O 40449790 169188936 /nfs/dbraw/zinc/18/89/36/169188936.db2.gz BUZPVOFXENVTCE-UHFFFAOYSA-N 0 3 177.207 -0.004 50 0 ABAAHN [NH3+]CCNCCC(=O)[O-] 37637351 169189314 /nfs/dbraw/zinc/18/93/14/169189314.db2.gz NNLRDVBAHRQMHK-UHFFFAOYSA-N 0 3 132.163 -0.991 50 0 in-vitro ABAAHN [NH3+]CC[N-]S(=O)(=O)C(F)F 20082798 169190793 /nfs/dbraw/zinc/19/07/93/169190793.db2.gz NIIRPSZVQNSQJE-UHFFFAOYSA-N 0 3 174.172 -0.913 50 0 ABAAHN NCCS(=O)(=O)NCC1CCC1 37180750 169191547 /nfs/dbraw/zinc/19/15/47/169191547.db2.gz NDAXPAZVOZFWBU-UHFFFAOYSA-N 0 3 192.284 -0.335 50 0 in-vitro ABAAHN NCCS(=O)(=O)N1CCCC1 874606 169191617 /nfs/dbraw/zinc/19/16/17/169191617.db2.gz JRFULQLOOJLLNB-UHFFFAOYSA-N 0 3 178.257 -0.629 50 0 in-vitro ABAAHN NCCS(=O)(=O)C1CCOCC1 62053727 169191626 /nfs/dbraw/zinc/19/16/26/169191626.db2.gz RJFYNVGGSLBBQJ-UHFFFAOYSA-N 0 3 193.268 -0.461 50 0 ABAAHN NCCS(=O)(=O)C(F)(F)F 82634352 169191633 /nfs/dbraw/zinc/19/16/33/169191633.db2.gz XYIDKPDHFJQNOA-UHFFFAOYSA-N 0 3 177.147 -0.120 50 0 ABAAHN NCCS(=O)(=O)CC1CC1 78210779 169191721 /nfs/dbraw/zinc/19/17/21/169191721.db2.gz AARNZIJZJVVZOK-UHFFFAOYSA-N 0 3 163.242 -0.230 50 0 in-vitro ABAAHN NCCS(=O)(=O)N1CCCCC1 3625624 169191896 /nfs/dbraw/zinc/19/18/96/169191896.db2.gz WLOGRANXQCUIPF-UHFFFAOYSA-N 0 3 192.284 -0.239 50 0 in-vitro ABAAHN NCCS(=O)(=O)c1ccccn1 6057243 169191963 /nfs/dbraw/zinc/19/19/63/169191963.db2.gz LIROHSCPXXKMMR-UHFFFAOYSA-N 0 3 186.236 -0.186 50 0 ABAAHN NCCS(=O)(=O)NCC1CC1 22220429 169192074 /nfs/dbraw/zinc/19/20/74/169192074.db2.gz OQJJJJOZOUZEOV-UHFFFAOYSA-N 0 3 178.257 -0.726 50 0 ABAAHN NCCS(=O)(=O)C(F)F 82632321 169192227 /nfs/dbraw/zinc/19/22/27/169192227.db2.gz GSUKDZKXYHQSFJ-UHFFFAOYSA-N 0 3 159.157 -0.418 50 0 ABAAHN NCCS(=O)(=O)NC1CC1 11584547 169192263 /nfs/dbraw/zinc/19/22/63/169192263.db2.gz OCBRNYFPRWGYMS-UHFFFAOYSA-N 0 3 164.230 -0.973 50 0 ABAAHN [NH3+]CCc1c[n-][nH]c1=O 83267364 169196163 /nfs/dbraw/zinc/19/61/63/169196163.db2.gz ZMTDGVQXQIEVRQ-UHFFFAOYSA-N 0 3 127.147 -0.384 50 0 ABAAHN [NH3+]CCc1cc(=O)[nH][n-]1 82164014 169197179 /nfs/dbraw/zinc/19/71/79/169197179.db2.gz PLOSFZSRWGGYMQ-UHFFFAOYSA-N 0 3 127.147 -0.796 50 0 in-vitro ABAAHN [NH3+]CCc1cnc[n-]c1=O 82410538 169199030 /nfs/dbraw/zinc/19/90/30/169199030.db2.gz OFLFGPWHDGGAHV-UHFFFAOYSA-N 0 3 139.158 -0.317 50 0 ABAAHN [NH3+]CCc1nccc(=O)[n-]1 71024800 169200446 /nfs/dbraw/zinc/20/04/46/169200446.db2.gz AEIZOZZULKSQDC-UHFFFAOYSA-N 0 3 139.158 -0.317 50 0 ABAAHN NCCn1nnc2ccsc2c1=O 307671670 169201521 /nfs/dbraw/zinc/20/15/21/169201521.db2.gz ULQSUGQPQVHCFU-UHFFFAOYSA-N 0 3 196.235 -0.188 50 0 ABAAHN NCCn1ccsc1=O 70914246 169201621 /nfs/dbraw/zinc/20/16/21/169201621.db2.gz QOWLYDVACKDWCY-UHFFFAOYSA-N 0 3 144.199 -0.132 50 0 ABAAHN NCCn1nnc2ccccc2c1=O 16623848 169201633 /nfs/dbraw/zinc/20/16/33/169201633.db2.gz CSPUSJYYKQLVPO-UHFFFAOYSA-N 0 3 190.206 -0.250 50 0 ABAAHN NCCn1ccccc1=O 22220049 169201672 /nfs/dbraw/zinc/20/16/72/169201672.db2.gz IZSOENLZRWXCER-UHFFFAOYSA-N 0 3 138.170 -0.193 50 0 in-vitro ABAAHN NCCn1ncccc1=O 26420174 169201791 /nfs/dbraw/zinc/20/17/91/169201791.db2.gz WCTKTNLZDXKQNS-UHFFFAOYSA-N 0 3 139.158 -0.798 50 0 ABAAHN NCCn1ccn2nccc2c1=O 96517329 169202037 /nfs/dbraw/zinc/20/20/37/169202037.db2.gz JSZDVLCEFIUJLP-UHFFFAOYSA-N 0 3 178.195 -0.545 50 0 ABAAHN NCCn1cccnc1=O 22178450 169202159 /nfs/dbraw/zinc/20/21/59/169202159.db2.gz KGMGVOWCSQUUDN-UHFFFAOYSA-N 0 3 139.158 -0.798 50 0 ABAAHN NCCn1nc2ccccn2c1=O 19279787 169202190 /nfs/dbraw/zinc/20/21/90/169202190.db2.gz OLRMEUCJESNBHA-UHFFFAOYSA-N 0 3 178.195 -0.545 50 0 in-vitro ABAAHN N[C@H](C[NH3+])CCC(=O)[O-] 38792051 169203200 /nfs/dbraw/zinc/20/32/00/169203200.db2.gz PQGAAJQIFBEYSA-BYPYZUCNSA-N 0 3 132.163 -0.863 50 0 in-vitro ABAAHN NC[C@@H](O)c1c[nH]cn1 5116923 169205160 /nfs/dbraw/zinc/20/51/60/169205160.db2.gz BGQUJROFLRFZDN-RXMQYKEDSA-N 0 3 127.147 -0.598 50 0 ABAAHN NC[C@@H]1CCCCS1(=O)=O 82163201 169206145 /nfs/dbraw/zinc/20/61/45/169206145.db2.gz ZTDDSIFYXBBMCO-LURJTMIESA-N 0 3 163.242 -0.088 50 0 in-vitro ABAAHN NC[C@@H]1CCCS1(=O)=O 28531649 169208119 /nfs/dbraw/zinc/20/81/19/169208119.db2.gz KEVGTNCSNMGZGG-YFKPBYRVSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN NC[C@@H]1CN(C2CC2)C(=O)O1 19668846 169209382 /nfs/dbraw/zinc/20/93/82/169209382.db2.gz BORRTRURHQMHPC-ZCFIWIBFSA-N 0 3 156.185 -0.072 50 0 ABAAHN NC[C@@H]1CNC(=O)O1 38995456 169209896 /nfs/dbraw/zinc/20/98/96/169209896.db2.gz HUHZAMBLEKHDBP-GSVOUGTGSA-N 0 3 116.120 -0.947 50 0 in-vitro ABAAHN NC[C@@H]1CCS1(=O)=O 96034658 169209966 /nfs/dbraw/zinc/20/99/66/169209966.db2.gz DJBKJFOIJLHGKE-BYPYZUCNSA-N 0 3 135.188 -0.868 50 0 ABAAHN NC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 83324718 169210116 /nfs/dbraw/zinc/21/01/16/169210116.db2.gz XKVIHRYANZKLQC-UHNVWZDZSA-N 0 3 144.174 -0.992 50 0 ABAAHN N[C@@H](C[NH3+])CCC(=O)[O-] 43861775 169212017 /nfs/dbraw/zinc/21/20/17/169212017.db2.gz PQGAAJQIFBEYSA-SCSAIBSYSA-N 0 3 132.163 -0.863 50 0 in-vitro ABAAHN NC[C@H](F)CO 33975111 169212094 /nfs/dbraw/zinc/21/20/94/169212094.db2.gz DTXCSCJRPZOOAQ-VKHMYHEASA-N 0 3 93.101 -0.725 50 0 ABAAHN NC[C@H](O)C(=O)NCc1ccncc1 83342239 169212726 /nfs/dbraw/zinc/21/27/26/169212726.db2.gz FSOOZJIQQVWHBX-QMMMGPOBSA-N 0 3 195.222 -0.983 50 0 ABAAHN NC[C@H](O)c1c[nH]cn1 5116927 169214473 /nfs/dbraw/zinc/21/44/73/169214473.db2.gz BGQUJROFLRFZDN-YFKPBYRVSA-N 0 3 127.147 -0.598 50 0 ABAAHN NC[C@H]1CCCCS1(=O)=O 82163203 169215186 /nfs/dbraw/zinc/21/51/86/169215186.db2.gz ZTDDSIFYXBBMCO-ZCFIWIBFSA-N 0 3 163.242 -0.088 50 0 in-vitro ABAAHN NC[C@H]1CCS1(=O)=O 96034659 169216447 /nfs/dbraw/zinc/21/64/47/169216447.db2.gz DJBKJFOIJLHGKE-SCSAIBSYSA-N 0 3 135.188 -0.868 50 0 ABAAHN NCc1c[nH]c(=O)[nH]1 82631300 169218595 /nfs/dbraw/zinc/21/85/95/169218595.db2.gz DTNBMPQTOPIUQI-UHFFFAOYSA-N 0 3 113.120 -0.838 50 0 ABAAHN NCc1c[nH]cn1 13740240 169218650 /nfs/dbraw/zinc/21/86/50/169218650.db2.gz MPCYZPCWSYUWMJ-UHFFFAOYSA-N 0 3 97.121 -0.132 50 0 in-vitro ABAAHN NCc1c[nH]c2nc(N)[nH]c(=O)c12 3869370 169219197 /nfs/dbraw/zinc/21/91/97/169219197.db2.gz MEYMBLGOKYDGLZ-UHFFFAOYSA-N 0 3 179.183 -0.708 50 0 endogenous,in-man ABAAHN [NH3+]Cc1cc(=O)[n-]cn1 19093397 169219583 /nfs/dbraw/zinc/21/95/83/169219583.db2.gz VYOICLJSGPUPPE-UHFFFAOYSA-N 0 3 125.131 -0.771 50 0 in-vitro ABAAHN NCc1cc(=O)cc[nH]1 20440681 169219610 /nfs/dbraw/zinc/21/96/10/169219610.db2.gz PRBLWZFEBHLVAM-UHFFFAOYSA-N 0 3 124.143 -0.166 50 0 ABAAHN NCc1cc(N)cc(C(N)=O)c1 82632746 169219917 /nfs/dbraw/zinc/21/99/17/169219917.db2.gz QDRRGYKDXABRGR-UHFFFAOYSA-N 0 3 165.196 -0.174 50 0 ABAAHN NCc1cc(N)ncn1 72267026 169220028 /nfs/dbraw/zinc/22/00/28/169220028.db2.gz HPZBMZFZIAACAU-UHFFFAOYSA-N 0 3 124.147 -0.483 50 0 in-vitro ABAAHN NCc1cc2n(n1)CCO2 18482290 169221968 /nfs/dbraw/zinc/22/19/68/169221968.db2.gz UFTFTRFTKYFLFS-UHFFFAOYSA-N 0 3 139.158 -0.266 50 0 ABAAHN NCc1ccc(C(N)=O)nc1 39064707 169222084 /nfs/dbraw/zinc/22/20/84/169222084.db2.gz BQWIQQOYKOABHX-UHFFFAOYSA-N 0 3 151.169 -0.361 50 0 in-vitro ABAAHN NCc1ccc(=O)[nH]n1 82447389 169222232 /nfs/dbraw/zinc/22/22/32/169222232.db2.gz OHZLIGMQLGJAHL-UHFFFAOYSA-N 0 3 125.131 -0.771 50 0 ABAAHN NCc1cc[nH]n1 4244020 169222433 /nfs/dbraw/zinc/22/24/33/169222433.db2.gz IYSPNYLFKSTATA-UHFFFAOYSA-N 0 3 97.121 -0.132 50 0 in-vitro ABAAHN NCc1cccc(=O)[nH]1 34090338 169224051 /nfs/dbraw/zinc/22/40/51/169224051.db2.gz YRZOMHCWFJAZDX-UHFFFAOYSA-N 0 3 124.143 -0.166 50 0 in-vitro ABAAHN NCc1cccc(S(N)(=O)=O)c1 20283094 169224082 /nfs/dbraw/zinc/22/40/82/169224082.db2.gz HNENXADRSCEPIJ-UHFFFAOYSA-N 0 3 186.236 -0.207 50 0 in-vitro ABAAHN NCc1ccccc1S(N)(=O)=O 19259481 169224509 /nfs/dbraw/zinc/22/45/09/169224509.db2.gz NDRZWXBIKCFBSU-UHFFFAOYSA-N 0 3 186.236 -0.207 50 0 in-vitro ABAAHN NCc1ccc[n+]([O-])c1 1688670 169224767 /nfs/dbraw/zinc/22/47/67/169224767.db2.gz OBULFLYPLSCKRW-UHFFFAOYSA-N 0 3 124.143 -0.221 50 0 in-vitro ABAAHN NCc1cn[nH]c1 12351305 169225323 /nfs/dbraw/zinc/22/53/23/169225323.db2.gz LIDZELUIEIAIDJ-UHFFFAOYSA-N 0 3 97.121 -0.132 50 0 in-vitro ABAAHN NCc1cn[nH]n1 26506827 169225395 /nfs/dbraw/zinc/22/53/95/169225395.db2.gz HKFJQCFGHPMXLQ-UHFFFAOYSA-N 0 3 98.109 -0.737 50 0 in-vitro ABAAHN NCc1cccnn1 2548441 169225612 /nfs/dbraw/zinc/22/56/12/169225612.db2.gz BCPGZEVUJXKIHK-UHFFFAOYSA-N 0 3 109.132 -0.065 50 0 in-vitro ABAAHN NCc1ccnc(N)n1 12505528 169225642 /nfs/dbraw/zinc/22/56/42/169225642.db2.gz OXERKHYPNYNVSY-UHFFFAOYSA-N 0 3 124.147 -0.483 50 0 ABAAHN NCc1ccnc(C(N)=O)c1 97053834 169225655 /nfs/dbraw/zinc/22/56/55/169225655.db2.gz GNPDQMGAQIEAFS-UHFFFAOYSA-N 0 3 151.169 -0.361 50 0 ABAAHN NCc1cn(C2CC2)c(=O)[nH]c1=O 44249667 169225847 /nfs/dbraw/zinc/22/58/47/169225847.db2.gz AKZUACUBZLGGFH-UHFFFAOYSA-N 0 3 181.195 -0.670 50 0 ABAAHN NCc1ccnc(=O)[nH]1 72206916 169225874 /nfs/dbraw/zinc/22/58/74/169225874.db2.gz LHUNKWMKLOKKAO-UHFFFAOYSA-N 0 3 125.131 -0.359 50 0 ABAAHN NCc1ccncn1 15635700 169225976 /nfs/dbraw/zinc/22/59/76/169225976.db2.gz AUHXBTKGPUVFCB-UHFFFAOYSA-N 0 3 109.132 -0.065 50 0 in-vitro ABAAHN NCc1ccn[nH]c1=O 82707742 169226072 /nfs/dbraw/zinc/22/60/72/169226072.db2.gz BQAXKQNNNXIZQG-UHFFFAOYSA-N 0 3 125.131 -0.771 50 0 ABAAHN NCc1cn(C[C@@H]2CCOC2)nn1 50224462 169226241 /nfs/dbraw/zinc/22/62/41/169226241.db2.gz CPIQIXLRVDAQDT-ZETCQYMHSA-N 0 3 182.227 -0.227 50 0 ABAAHN NCc1cn(C[C@H]2CCOC2)nn1 50224463 169226309 /nfs/dbraw/zinc/22/63/09/169226309.db2.gz CPIQIXLRVDAQDT-SSDOTTSWSA-N 0 3 182.227 -0.227 50 0 ABAAHN NCc1cn2c(n1)COCC2 82407333 169226355 /nfs/dbraw/zinc/22/63/55/169226355.db2.gz UGXGZKPXUHOBQZ-UHFFFAOYSA-N 0 3 153.185 -0.128 50 0 ABAAHN NCc1ccnnc1 20417407 169226371 /nfs/dbraw/zinc/22/63/71/169226371.db2.gz SEQBQXBBDMPPPX-UHFFFAOYSA-N 0 3 109.132 -0.065 50 0 ABAAHN NCc1cncnc1N 2559587 169226626 /nfs/dbraw/zinc/22/66/26/169226626.db2.gz MKYITYRIURYLEQ-UHFFFAOYSA-N 0 3 124.147 -0.483 50 0 in-vitro ABAAHN NCc1cnn(CCO)c1 19513674 169227047 /nfs/dbraw/zinc/22/70/47/169227047.db2.gz OZGHNDLEHPCVJQ-UHFFFAOYSA-N 0 3 141.174 -0.666 50 0 in-vitro ABAAHN NCc1cnccn1 1686590 169227050 /nfs/dbraw/zinc/22/70/50/169227050.db2.gz HQIBSDCOMQYSPF-UHFFFAOYSA-N 0 3 109.132 -0.065 50 0 in-vitro ABAAHN NCc1cncc(C(N)=O)c1 39064693 169227270 /nfs/dbraw/zinc/22/72/70/169227270.db2.gz VNSNZGFTBTXVGD-UHFFFAOYSA-N 0 3 151.169 -0.361 50 0 in-vitro ABAAHN NCc1cnc2n1CCOC2 24539421 169227367 /nfs/dbraw/zinc/22/73/67/169227367.db2.gz LBKUYWUQXZOQRV-UHFFFAOYSA-N 0 3 153.185 -0.128 50 0 ABAAHN NCc1cncnc1 6667028 169227672 /nfs/dbraw/zinc/22/76/72/169227672.db2.gz USRYWZFLGFQQEB-UHFFFAOYSA-N 0 3 109.132 -0.065 50 0 in-vitro ABAAHN NCc1cnc(N)nc1 35322958 169227723 /nfs/dbraw/zinc/22/77/23/169227723.db2.gz HMWDLVRYRPUQOL-UHFFFAOYSA-N 0 3 124.147 -0.483 50 0 in-vitro ABAAHN NCc1csc(=O)[nH]1 62498318 169229912 /nfs/dbraw/zinc/22/99/12/169229912.db2.gz AFXBVTQXERCEGW-UHFFFAOYSA-N 0 3 130.172 -0.105 50 0 in-vitro ABAAHN NCc1nc[nH]n1 6585088 169230208 /nfs/dbraw/zinc/23/02/08/169230208.db2.gz LEPSDPCROOMBQG-UHFFFAOYSA-N 0 3 98.109 -0.737 50 0 in-vitro ABAAHN NCc1nnc[nH]1 6585088 169230209 /nfs/dbraw/zinc/23/02/09/169230209.db2.gz LEPSDPCROOMBQG-UHFFFAOYSA-N 0 3 98.109 -0.737 50 0 in-vitro ABAAHN NNCCN1CCCCC1 19171907 169237093 /nfs/dbraw/zinc/23/70/93/169237093.db2.gz NGBWMHAGQMAIMH-UHFFFAOYSA-N 0 3 143.234 -0.064 50 0 in-vitro ABAAHN NS(=O)(=O)C[C@H]1CCCCN1 49630587 169240425 /nfs/dbraw/zinc/24/04/25/169240425.db2.gz AZBJBRUOCKUSCM-ZCFIWIBFSA-N 0 3 178.257 -0.583 50 0 in-vitro ABAAHN NS(=O)(=O)[C@H]1CCCNC1 19489143 169240435 /nfs/dbraw/zinc/24/04/35/169240435.db2.gz RYMQXPUHFWFSSQ-YFKPBYRVSA-N 0 3 164.230 -0.973 50 0 in-vitro ABAAHN NS(=O)(=O)C[C@@H]1CCCCN1 49630586 169240545 /nfs/dbraw/zinc/24/05/45/169240545.db2.gz AZBJBRUOCKUSCM-LURJTMIESA-N 0 3 178.257 -0.583 50 0 in-vitro ABAAHN NS(=O)(=O)[C@@H]1CCCNC1 19489142 169240831 /nfs/dbraw/zinc/24/08/31/169240831.db2.gz RYMQXPUHFWFSSQ-RXMQYKEDSA-N 0 3 164.230 -0.973 50 0 in-vitro ABAAHN N[C@@H](CO)CF 74942206 169245008 /nfs/dbraw/zinc/24/50/08/169245008.db2.gz GEJAIMZWZDAYCL-GSVOUGTGSA-N 0 3 93.101 -0.725 50 0 ABAAHN N[C@@H](CO)[C@H](O)c1ccccn1 77262575 169245620 /nfs/dbraw/zinc/24/56/20/169245620.db2.gz XAHKBXXOJJUZQG-XPUUQOCRSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@@H](CO)[C@@H](O)c1ccccn1 77262567 169245830 /nfs/dbraw/zinc/24/58/30/169245830.db2.gz XAHKBXXOJJUZQG-POYBYMJQSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@@H](CO)[C@@H](O)c1ccncc1 39120744 169246141 /nfs/dbraw/zinc/24/61/41/169246141.db2.gz DHSFKBJUZBNXQY-YUMQZZPRSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@@H](CO)[C@H](O)c1ccncc1 39120745 169246622 /nfs/dbraw/zinc/24/66/22/169246622.db2.gz DHSFKBJUZBNXQY-JGVFFNPUSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@@H]1CC(=O)N(C2CC2)C1 20440517 169250707 /nfs/dbraw/zinc/25/07/07/169250707.db2.gz PSINJBJNAVYKLD-RXMQYKEDSA-N 0 3 140.186 -0.292 50 0 in-vitro ABAAHN N[C@@H]1CCCCNC1=O 3785357 169251489 /nfs/dbraw/zinc/25/14/89/169251489.db2.gz BOWUOGIPSRVRSJ-RXMQYKEDSA-N 0 3 128.175 -0.386 50 0 in-vitro ABAAHN N[C@@H]1CCCS(=O)(=O)C1 57218782 169251615 /nfs/dbraw/zinc/25/16/15/169251615.db2.gz JIYSTEFWPNREEV-RXMQYKEDSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN N[C@@H]1CCC[N@H+](CCC(=O)[O-])C1 41029949 169252129 /nfs/dbraw/zinc/25/21/29/169252129.db2.gz AZZCSPJFBBVHTN-SSDOTTSWSA-N 0 3 172.228 -0.116 50 0 ABAAHN N[C@@H]1CCC[N@@H+](CCC(=O)[O-])C1 41029949 169252130 /nfs/dbraw/zinc/25/21/30/169252130.db2.gz AZZCSPJFBBVHTN-SSDOTTSWSA-N 0 3 172.228 -0.116 50 0 ABAAHN N[C@@H]1CCCNC1=O 4342580 169252321 /nfs/dbraw/zinc/25/23/21/169252321.db2.gz YCCMTCQQDULIFE-SCSAIBSYSA-N 0 3 114.148 -0.776 50 0 endogenous,in-man ABAAHN N[C@@H]1CCN(C2CCOCC2)C1=O 96100768 169254496 /nfs/dbraw/zinc/25/44/96/169254496.db2.gz NEOJSDBUEKEKFQ-MRVPVSSYSA-N 0 3 184.239 -0.275 50 0 in-vitro ABAAHN N[C@@H]1CCN(c2cc[nH]n2)C1=O 76595444 169254551 /nfs/dbraw/zinc/25/45/51/169254551.db2.gz WOYRAVCVGBGSFO-RXMQYKEDSA-N 0 3 166.184 -0.526 50 0 ABAAHN N[C@@H]1CCN(C2CC2)C1=O 49647734 169254765 /nfs/dbraw/zinc/25/47/65/169254765.db2.gz XZXGBMLUQYFTKL-ZCFIWIBFSA-N 0 3 140.186 -0.292 50 0 in-vitro ABAAHN N[C@@H]1CCS(=O)(=O)C1 3865121 169255727 /nfs/dbraw/zinc/25/57/27/169255727.db2.gz OVKIDXBGVUQFFC-SCSAIBSYSA-N 0 3 135.188 -0.868 50 0 in-vitro ABAAHN N[C@@H]1COC[C@@H]1F 107257541 169256391 /nfs/dbraw/zinc/25/63/91/169256391.db2.gz QEFNMXYQEIJFEA-IUYQGCFVSA-N 0 3 105.112 -0.318 50 0 ABAAHN N[C@@H]1COC[C@H]1N1CCOCC1 96361352 169256650 /nfs/dbraw/zinc/25/66/50/169256650.db2.gz LVRARYPUYXXYIN-HTQZYQBOSA-N 0 3 172.228 -0.955 50 0 ABAAHN N[C@@H]1COCCC12OCCO2 95628876 169256864 /nfs/dbraw/zinc/25/68/64/169256864.db2.gz MKUXRXRMIKBPCS-ZCFIWIBFSA-N 0 3 159.185 -0.523 50 0 in-vitro ABAAHN N[C@@H]1COC(=O)C1 13352907 169257388 /nfs/dbraw/zinc/25/73/88/169257388.db2.gz IFDRUMHFSJJIGX-VKHMYHEASA-N 0 3 101.105 -0.739 50 0 in-vitro ABAAHN N[C@@H]1CNCCC1(F)F 98095584 169257460 /nfs/dbraw/zinc/25/74/60/169257460.db2.gz KBHLPEQCVHZLOW-SCSAIBSYSA-N 0 3 136.145 -0.058 50 0 in-vitro ABAAHN N[C@@H]1CSCCNC1=O 13532324 169257818 /nfs/dbraw/zinc/25/78/18/169257818.db2.gz NGIAYEBFKTVVQJ-SCSAIBSYSA-N 0 3 146.215 -0.823 50 0 ABAAHN N[C@H](CO)CF 74942208 169265760 /nfs/dbraw/zinc/26/57/60/169265760.db2.gz GEJAIMZWZDAYCL-VKHMYHEASA-N 0 3 93.101 -0.725 50 0 ABAAHN N[C@H](CO)[C@@H](O)c1ccncc1 39120742 169266109 /nfs/dbraw/zinc/26/61/09/169266109.db2.gz DHSFKBJUZBNXQY-SFYZADRCSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@H](CO)[C@H](O)c1ccccn1 77262565 169266134 /nfs/dbraw/zinc/26/61/34/169266134.db2.gz XAHKBXXOJJUZQG-SVRRBLITSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@H](CO)[C@H](O)c1ccncc1 39120743 169266550 /nfs/dbraw/zinc/26/65/50/169266550.db2.gz DHSFKBJUZBNXQY-HTQZYQBOSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@H](CO)[C@@H](O)c1ccccn1 77262561 169267017 /nfs/dbraw/zinc/26/70/17/169267017.db2.gz XAHKBXXOJJUZQG-HTRCEHHLSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@H]1CC(=O)N(C2CC2)C1 20440512 169271005 /nfs/dbraw/zinc/27/10/05/169271005.db2.gz PSINJBJNAVYKLD-YFKPBYRVSA-N 0 3 140.186 -0.292 50 0 in-vitro ABAAHN N[C@H]1CCC[N@H+](CCC(=O)[O-])C1 41029948 169271864 /nfs/dbraw/zinc/27/18/64/169271864.db2.gz AZZCSPJFBBVHTN-ZETCQYMHSA-N 0 3 172.228 -0.116 50 0 ABAAHN N[C@H]1CCC[N@@H+](CCC(=O)[O-])C1 41029948 169271865 /nfs/dbraw/zinc/27/18/65/169271865.db2.gz AZZCSPJFBBVHTN-ZETCQYMHSA-N 0 3 172.228 -0.116 50 0 ABAAHN N[C@H]1CCCNC1=O 4342579 169272194 /nfs/dbraw/zinc/27/21/94/169272194.db2.gz YCCMTCQQDULIFE-BYPYZUCNSA-N 0 3 114.148 -0.776 50 0 endogenous,in-man ABAAHN N[C@H]1CCCCNC1=O 3785353 169272944 /nfs/dbraw/zinc/27/29/44/169272944.db2.gz BOWUOGIPSRVRSJ-YFKPBYRVSA-N 0 3 128.175 -0.386 50 0 biogenic,in-vitro ABAAHN N[C@H]1CCCS(=O)(=O)C1 57218781 169273625 /nfs/dbraw/zinc/27/36/25/169273625.db2.gz JIYSTEFWPNREEV-YFKPBYRVSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN N[C@H]1CCN(C2CC2)C1=O 49647733 169274253 /nfs/dbraw/zinc/27/42/53/169274253.db2.gz XZXGBMLUQYFTKL-LURJTMIESA-N 0 3 140.186 -0.292 50 0 in-vitro ABAAHN N[C@H]1CCN(c2cc[nH]n2)C1=O 76595441 169274805 /nfs/dbraw/zinc/27/48/05/169274805.db2.gz WOYRAVCVGBGSFO-YFKPBYRVSA-N 0 3 166.184 -0.526 50 0 ABAAHN N[C@H]1CCN(C2CCOCC2)C1=O 96100769 169275079 /nfs/dbraw/zinc/27/50/79/169275079.db2.gz NEOJSDBUEKEKFQ-QMMMGPOBSA-N 0 3 184.239 -0.275 50 0 in-vitro ABAAHN N[C@H]1CCS(=O)(=O)C1 3865122 169275620 /nfs/dbraw/zinc/27/56/20/169275620.db2.gz OVKIDXBGVUQFFC-BYPYZUCNSA-N 0 3 135.188 -0.868 50 0 in-vitro ABAAHN N[C@H]1COC[C@@H]1N1CCOCC1 29866041 169276486 /nfs/dbraw/zinc/27/64/86/169276486.db2.gz LVRARYPUYXXYIN-YUMQZZPRSA-N 0 3 172.228 -0.955 50 0 ABAAHN N[C@H]1CNCCC1(F)F 98095583 169276859 /nfs/dbraw/zinc/27/68/59/169276859.db2.gz KBHLPEQCVHZLOW-BYPYZUCNSA-N 0 3 136.145 -0.058 50 0 in-vitro ABAAHN N[C@H]1COCCC12OCCO2 95628875 169276912 /nfs/dbraw/zinc/27/69/12/169276912.db2.gz MKUXRXRMIKBPCS-LURJTMIESA-N 0 3 159.185 -0.523 50 0 in-vitro ABAAHN N[C@H]1CSCCNC1=O 13536567 169277571 /nfs/dbraw/zinc/27/75/71/169277571.db2.gz NGIAYEBFKTVVQJ-BYPYZUCNSA-N 0 3 146.215 -0.823 50 0 ABAAHN N[C@H]1COC(=O)C1 13352912 169277590 /nfs/dbraw/zinc/27/75/90/169277590.db2.gz IFDRUMHFSJJIGX-GSVOUGTGSA-N 0 3 101.105 -0.739 50 0 in-vitro ABAAHN Nc1cc2c(nn1)CCNC2 68576688 169288853 /nfs/dbraw/zinc/28/88/53/169288853.db2.gz JWYWQCXWKCHFIC-UHFFFAOYSA-N 0 3 150.185 -0.296 50 0 in-vitro ABAAHN Nc1ccc([C@H](O)[C@@H](N)CO)cc1 519806 169293537 /nfs/dbraw/zinc/29/35/37/169293537.db2.gz HOSHJSFGXZIFCZ-IUCAKERBSA-N 0 3 182.223 -0.378 50 0 biogenic,in-vitro ABAAHN Nc1ccc([C@@H](O)[C@@H](N)CO)cc1 6079889 169293592 /nfs/dbraw/zinc/29/35/92/169293592.db2.gz HOSHJSFGXZIFCZ-DTWKUNHWSA-N 0 3 182.223 -0.378 50 0 ABAAHN Nc1ccc([C@H](O)[C@H](N)CO)cc1 6079886 169293901 /nfs/dbraw/zinc/29/39/01/169293901.db2.gz HOSHJSFGXZIFCZ-BDAKNGLRSA-N 0 3 182.223 -0.378 50 0 ABAAHN Nc1ccc([C@@H](O)[C@H](N)CO)cc1 6079887 169294170 /nfs/dbraw/zinc/29/41/70/169294170.db2.gz HOSHJSFGXZIFCZ-RKDXNWHRSA-N 0 3 182.223 -0.378 50 0 ABAAHN Nc1cnncc1N 34251112 169303642 /nfs/dbraw/zinc/30/36/42/169303642.db2.gz CYCNSKOONFXROI-UHFFFAOYSA-N 0 3 110.120 -0.359 50 0 in-vitro ABAAHN Nc1nc(N)c2c(n1)CCNC2 20286064 169305801 /nfs/dbraw/zinc/30/58/01/169305801.db2.gz IATHNVFSNNUOPD-UHFFFAOYSA-N 0 3 165.200 -0.713 50 0 ABAAHN Nc1nc(N)nc(NC2CC2)n1 1239 169306103 /nfs/dbraw/zinc/30/61/03/169306103.db2.gz LVQDKIWDGQRHTE-UHFFFAOYSA-N 0 3 166.188 -0.390 50 0 endogenous,world ABAAHN Nc1nc([C@@H]2CCC[NH2+]2)cc(=O)[n-]1 74303746 169306339 /nfs/dbraw/zinc/30/63/39/169306339.db2.gz ZAVSYFWTAONJOE-YFKPBYRVSA-N 0 3 180.211 -0.223 50 0 ABAAHN Nc1nc([C@H]2CCC[NH2+]2)cc(=O)[n-]1 238598916 169306934 /nfs/dbraw/zinc/30/69/34/169306934.db2.gz ZAVSYFWTAONJOE-RXMQYKEDSA-N 0 3 180.211 -0.223 50 0 ABAAHN Nc1nc(C2C[NH2+]C2)cc(=O)[n-]1 72343457 169307376 /nfs/dbraw/zinc/30/73/76/169307376.db2.gz SINUUAOFADVMGW-UHFFFAOYSA-N 0 3 166.184 -0.549 50 0 ABAAHN Nc1ncc2n1CCNC2 25950074 169308900 /nfs/dbraw/zinc/30/89/00/169308900.db2.gz HTOBFQIBDGQHOY-UHFFFAOYSA-N 0 3 138.174 -0.432 50 0 ABAAHN Nc1ncc2c(n1)CCNC2 35176879 169308920 /nfs/dbraw/zinc/30/89/20/169308920.db2.gz GODUBAMOGMWQAB-UHFFFAOYSA-N 0 3 150.185 -0.296 50 0 in-vitro ABAAHN Nc1ncc2c(n1)CNCC2 84227088 169309211 /nfs/dbraw/zinc/30/92/11/169309211.db2.gz WZEZFALCSIWKOF-UHFFFAOYSA-N 0 3 150.185 -0.296 50 0 ABAAHN Nc1nsc(N2CCNCC2)n1 74941886 169312227 /nfs/dbraw/zinc/31/22/27/169312227.db2.gz KUHWHTNUSQJVKP-UHFFFAOYSA-N 0 3 185.256 -0.470 50 0 ABAAHN O=C(CN1CCNCC1)N1CCCC1 19203146 169319978 /nfs/dbraw/zinc/31/99/78/169319978.db2.gz KYBCXTTWIOZBNR-UHFFFAOYSA-N 0 3 197.282 -0.486 50 0 in-vitro ABAAHN O=C(CN1CCCC1)N1CCNCC1 19685369 169320127 /nfs/dbraw/zinc/32/01/27/169320127.db2.gz JSXNAFSAVGIEML-UHFFFAOYSA-N 0 3 197.282 -0.486 50 0 in-vitro ABAAHN O=C(CN1CCNCC1)NC1CC1 19976547 169320482 /nfs/dbraw/zinc/32/04/82/169320482.db2.gz PSGKMZFJVPGLJH-UHFFFAOYSA-N 0 3 183.255 -0.830 50 0 in-vitro ABAAHN O=C(NCCCO)[C@@H]1CCCCN1 37468723 169327957 /nfs/dbraw/zinc/32/79/57/169327957.db2.gz DHGNKPCWMQTANW-QMMMGPOBSA-N 0 3 186.255 -0.373 50 0 ABAAHN O=C(NCCCO)[C@H]1CCCCN1 37468725 169328608 /nfs/dbraw/zinc/32/86/08/169328608.db2.gz DHGNKPCWMQTANW-MRVPVSSYSA-N 0 3 186.255 -0.373 50 0 ABAAHN O=C(NCCO)[C@H]1CCCCN1 37468785 169328843 /nfs/dbraw/zinc/32/88/43/169328843.db2.gz AFVCAFBTXQKZNY-SSDOTTSWSA-N 0 3 172.228 -0.763 50 0 ABAAHN O=C(NCCO)[C@@H]1CCCCN1 36404359 169329067 /nfs/dbraw/zinc/32/90/67/169329067.db2.gz AFVCAFBTXQKZNY-ZETCQYMHSA-N 0 3 172.228 -0.763 50 0 ABAAHN O=C([O-])C1C[NH+](C2CCNCC2)C1 39952118 169336906 /nfs/dbraw/zinc/33/69/06/169336906.db2.gz PFPIPZKTEPDMFG-UHFFFAOYSA-N 0 3 184.239 -0.245 50 0 ABAAHN O=C([O-])CC[N@@H+]1CCCNCC1 20286763 169338712 /nfs/dbraw/zinc/33/87/12/169338712.db2.gz TZKGUPADPXLVQP-UHFFFAOYSA-N 0 3 172.228 -0.244 50 0 ABAAHN O=C([O-])CC[N@H+]1CCCNCC1 20286763 169338714 /nfs/dbraw/zinc/33/87/14/169338714.db2.gz TZKGUPADPXLVQP-UHFFFAOYSA-N 0 3 172.228 -0.244 50 0 ABAAHN O=C([O-])CC[NH2+]C1CCNCC1 38040825 169338771 /nfs/dbraw/zinc/33/87/71/169338771.db2.gz AKTSNAIWKQOUPJ-UHFFFAOYSA-N 0 3 172.228 -0.197 50 0 ABAAHN O=C([O-])CCNC1CC[NH2+]CC1 38040825 169338772 /nfs/dbraw/zinc/33/87/72/169338772.db2.gz AKTSNAIWKQOUPJ-UHFFFAOYSA-N 0 3 172.228 -0.197 50 0 ABAAHN O=C([O-])C[NH2+]C1CCNCC1 38040814 169341041 /nfs/dbraw/zinc/34/10/41/169341041.db2.gz GMYSPKJLZSKGSC-UHFFFAOYSA-N 0 3 158.201 -0.587 50 0 in-vitro ABAAHN O=C([O-])CNC1CC[NH2+]CC1 38040814 169341042 /nfs/dbraw/zinc/34/10/42/169341042.db2.gz GMYSPKJLZSKGSC-UHFFFAOYSA-N 0 3 158.201 -0.587 50 0 in-vitro ABAAHN NC[C@H]1CN(C2CC2)C(=O)O1 19668847 169217597 /nfs/dbraw/zinc/21/75/97/169217597.db2.gz BORRTRURHQMHPC-LURJTMIESA-N 0 3 156.185 -0.072 50 0 ABAAHN NC[C@H]1CNC(=O)O1 38995455 169217804 /nfs/dbraw/zinc/21/78/04/169217804.db2.gz HUHZAMBLEKHDBP-VKHMYHEASA-N 0 3 116.120 -0.947 50 0 in-vitro ABAAHN O=C([C@@H]1CCCCN1)N1CC[C@H](O)C1 42783716 169361369 /nfs/dbraw/zinc/36/13/69/169361369.db2.gz LZIIQMRPTHYOIT-IUCAKERBSA-N 0 3 198.266 -0.278 50 0 ABAAHN O=C([C@@H]1CCCO1)N1CCCNCC1 12343451 169361402 /nfs/dbraw/zinc/36/14/02/169361402.db2.gz ISSPTTIRJJAKRE-VIFPVBQESA-N 0 3 198.266 -0.013 50 0 in-vitro ABAAHN O=C([C@@H]1CCCCN1)N1CCOCC1 4287488 169361427 /nfs/dbraw/zinc/36/14/27/169361427.db2.gz OXNWJJRVNZDSHB-VIFPVBQESA-N 0 3 198.266 -0.013 50 0 in-vitro ABAAHN O=C([C@H]1CCCCN1)N1CC[C@@H](O)C1 42783719 169361790 /nfs/dbraw/zinc/36/17/90/169361790.db2.gz LZIIQMRPTHYOIT-RKDXNWHRSA-N 0 3 198.266 -0.278 50 0 ABAAHN O=C([C@H]1CCCCN1)N1CC[C@H](O)C1 42783717 169362168 /nfs/dbraw/zinc/36/21/68/169362168.db2.gz LZIIQMRPTHYOIT-DTWKUNHWSA-N 0 3 198.266 -0.278 50 0 ABAAHN O=C([C@@H]1CCCCN1)N1CC[C@@H](O)C1 42783718 169362219 /nfs/dbraw/zinc/36/22/19/169362219.db2.gz LZIIQMRPTHYOIT-BDAKNGLRSA-N 0 3 198.266 -0.278 50 0 ABAAHN O=C([C@H]1CCCCN1)N1CCOCC1 2563879 169362266 /nfs/dbraw/zinc/36/22/66/169362266.db2.gz OXNWJJRVNZDSHB-SECBINFHSA-N 0 3 198.266 -0.013 50 0 in-vitro ABAAHN O=C([C@H]1CCCO1)N1CCCNCC1 12343450 169362985 /nfs/dbraw/zinc/36/29/85/169362985.db2.gz ISSPTTIRJJAKRE-SECBINFHSA-N 0 3 198.266 -0.013 50 0 in-vitro ABAAHN O=C1CCNCCN1C[C@H]1CCCO1 42784335 169373400 /nfs/dbraw/zinc/37/34/00/169373400.db2.gz PYRIXRVUOBEADT-SECBINFHSA-N 0 3 198.266 -0.013 50 0 ABAAHN O=C1CCNCCCN1 88189920 169373475 /nfs/dbraw/zinc/37/34/75/169373475.db2.gz XNZPEHYZTCDIGW-UHFFFAOYSA-N 0 3 128.175 -0.514 50 0 ABAAHN O=C1CCNCC1 1721205 169373674 /nfs/dbraw/zinc/37/36/74/169373674.db2.gz VRJHQPZVIGNGMX-UHFFFAOYSA-N 0 3 99.133 -0.061 50 0 in-vitro ABAAHN O=C1CCN(C2CC2)CCN1 72313668 169373697 /nfs/dbraw/zinc/37/36/97/169373697.db2.gz SERFALWWEPVOSQ-UHFFFAOYSA-N 0 3 154.213 -0.029 50 0 in-vitro ABAAHN O=C1CCNCCN1C[C@@H]1CCCO1 42784336 169373773 /nfs/dbraw/zinc/37/37/73/169373773.db2.gz PYRIXRVUOBEADT-VIFPVBQESA-N 0 3 198.266 -0.013 50 0 ABAAHN O=C1CCNC[C@H]2CCCN12 35270183 169373820 /nfs/dbraw/zinc/37/38/20/169373820.db2.gz AKLGFFJQGYPBOC-SSDOTTSWSA-N 0 3 154.213 -0.029 50 0 in-vitro ABAAHN O=C1CCNC[C@@H]2CCCN12 35270185 169374214 /nfs/dbraw/zinc/37/42/14/169374214.db2.gz AKLGFFJQGYPBOC-ZETCQYMHSA-N 0 3 154.213 -0.029 50 0 in-vitro ABAAHN O=C1CCNCCN1 1529145 169374418 /nfs/dbraw/zinc/37/44/18/169374418.db2.gz QPPLBCQXWDBQFS-UHFFFAOYSA-N 0 3 114.148 -0.904 50 0 in-vitro ABAAHN O=C1CN2CCC[C@@H]2CN1 18506842 169377138 /nfs/dbraw/zinc/37/71/38/169377138.db2.gz SKVZOGYWWGUUFL-ZCFIWIBFSA-N 0 3 140.186 -0.419 50 0 in-vitro ABAAHN O=C1CN2CCC[C@H]2CN1 18506844 169377570 /nfs/dbraw/zinc/37/75/70/169377570.db2.gz SKVZOGYWWGUUFL-LURJTMIESA-N 0 3 140.186 -0.419 50 0 in-vitro ABAAHN O=C1CN(C2CC[NH2+]CC2)C(=O)[N-]1 88246715 169377904 /nfs/dbraw/zinc/37/79/04/169377904.db2.gz OTRWPICEDQZWLJ-UHFFFAOYSA-N 0 3 183.211 -0.710 50 0 ABAAHN O=C1CNC[C@H]2CCCN1C2 35270187 169378667 /nfs/dbraw/zinc/37/86/67/169378667.db2.gz HNPSMBCDYXUULM-SSDOTTSWSA-N 0 3 154.213 -0.172 50 0 ABAAHN O=C1CNC[C@@H]2CCCN1C2 35270190 169378943 /nfs/dbraw/zinc/37/89/43/169378943.db2.gz HNPSMBCDYXUULM-ZETCQYMHSA-N 0 3 154.213 -0.172 50 0 ABAAHN Oc1csc(N2CCOCC2)n1 88101 169379979 /nfs/dbraw/zinc/37/99/79/169379979.db2.gz HKPOETYJKCUXBF-UHFFFAOYSA-N 0 3 186.236 -0.052 50 0 in-vitro ABAAHN O=C1C[C@@H](NC2CC2)C(=O)N1 100608342 169380123 /nfs/dbraw/zinc/38/01/23/169380123.db2.gz VGBHFAYAICHQGC-RXMQYKEDSA-N 0 3 154.169 -0.847 50 0 in-vitro ABAAHN O=C1C[C@@H](NC2CCOCC2)C(=O)N1 102669849 169380709 /nfs/dbraw/zinc/38/07/09/169380709.db2.gz JWUOFDPKGFYRGJ-SSDOTTSWSA-N 0 3 198.222 -0.830 50 0 ABAAHN O=C1C[C@@H](N2CCCC2)C(=O)N1 100616435 169380826 /nfs/dbraw/zinc/38/08/26/169380826.db2.gz MJCFVTJYDSSDSE-ZCFIWIBFSA-N 0 3 168.196 -0.503 50 0 in-vitro ABAAHN O=C1C[C@H](NC2CC2)C(=O)N1 36853400 169381956 /nfs/dbraw/zinc/38/19/56/169381956.db2.gz VGBHFAYAICHQGC-YFKPBYRVSA-N 0 3 154.169 -0.847 50 0 in-vitro ABAAHN O=C1C[C@H](NC2CCOCC2)C(=O)N1 36853692 169382508 /nfs/dbraw/zinc/38/25/08/169382508.db2.gz JWUOFDPKGFYRGJ-ZETCQYMHSA-N 0 3 198.222 -0.830 50 0 ABAAHN O=C1C[C@H](N2CCCC2)C(=O)N1 57218455 169382714 /nfs/dbraw/zinc/38/27/14/169382714.db2.gz MJCFVTJYDSSDSE-LURJTMIESA-N 0 3 168.196 -0.503 50 0 in-vitro ABAAHN O=C1NCCCC[C@@H]1N1CCNCC1 19811481 169385000 /nfs/dbraw/zinc/38/50/00/169385000.db2.gz WZIITQROMQTOAB-VIFPVBQESA-N 0 3 197.282 -0.440 50 0 in-vitro ABAAHN O=C1NCC2(CNC2)O1 238659792 169385448 /nfs/dbraw/zinc/38/54/48/169385448.db2.gz JOSUSMBJSISVHN-UHFFFAOYSA-N 0 3 128.131 -0.932 50 0 ABAAHN O=C1NCCCC[C@H]1N1CCNCC1 19811485 169385489 /nfs/dbraw/zinc/38/54/89/169385489.db2.gz WZIITQROMQTOAB-SECBINFHSA-N 0 3 197.282 -0.440 50 0 in-vitro ABAAHN O=C1NCCN2CCC[C@H]12 254956 169385646 /nfs/dbraw/zinc/38/56/46/169385646.db2.gz JBIHMFNMKHDTEE-ZCFIWIBFSA-N 0 3 140.186 -0.419 50 0 in-vitro ABAAHN O=C1NCC[C@@H]2CCCN[C@H]12 242437311 169386265 /nfs/dbraw/zinc/38/62/65/169386265.db2.gz BYGHYWQSVZRMPD-BQBZGAKWSA-N 0 3 154.213 -0.126 50 0 ABAAHN O=C1NCC[C@@H]2CCCN[C@@H]12 242437312 169386479 /nfs/dbraw/zinc/38/64/79/169386479.db2.gz BYGHYWQSVZRMPD-NKWVEPMBSA-N 0 3 154.213 -0.126 50 0 ABAAHN O=C1NCCN2CCC[C@@H]12 254952 169386603 /nfs/dbraw/zinc/38/66/03/169386603.db2.gz JBIHMFNMKHDTEE-LURJTMIESA-N 0 3 140.186 -0.419 50 0 in-vitro ABAAHN O=C1NCC[C@H]2CCCN[C@@H]12 242437313 169387554 /nfs/dbraw/zinc/38/75/54/169387554.db2.gz BYGHYWQSVZRMPD-RNFRBKRXSA-N 0 3 154.213 -0.126 50 0 ABAAHN O=C1NCC[C@H]2CCCN[C@H]12 242437314 169387738 /nfs/dbraw/zinc/38/77/38/169387738.db2.gz BYGHYWQSVZRMPD-RQJHMYQMSA-N 0 3 154.213 -0.126 50 0 ABAAHN O=C1N[C@@H]2CCNC[C@@H]2O1 205682002 169388137 /nfs/dbraw/zinc/38/81/37/169388137.db2.gz JCJXPQUDQXMSLG-UHNVWZDZSA-N 0 3 142.158 -0.543 50 0 ABAAHN O=C1N[C@@H]2CCNC[C@H]2O1 205681984 169388205 /nfs/dbraw/zinc/38/82/05/169388205.db2.gz JCJXPQUDQXMSLG-RFZPGFLSSA-N 0 3 142.158 -0.543 50 0 ABAAHN O=C1N[C@H]2CCNC[C@@H]2O1 205682033 169389578 /nfs/dbraw/zinc/38/95/78/169389578.db2.gz JCJXPQUDQXMSLG-WHFBIAKZSA-N 0 3 142.158 -0.543 50 0 ABAAHN O=C1N[C@H]2CCNC[C@H]2O1 205682020 169389675 /nfs/dbraw/zinc/38/96/75/169389675.db2.gz JCJXPQUDQXMSLG-CRCLSJGQSA-N 0 3 142.158 -0.543 50 0 ABAAHN O=C1N[C@H]2CCC[C@@H]1CNC2 20286452 169389877 /nfs/dbraw/zinc/38/98/77/169389877.db2.gz BWZHYLDHEREEEC-RQJHMYQMSA-N 0 3 154.213 -0.126 50 0 ABAAHN O=CN1CCCNCC1 2244215 169398418 /nfs/dbraw/zinc/39/84/18/169398418.db2.gz RNNVQNMOFQXXTH-UHFFFAOYSA-N 0 3 128.175 -0.562 50 0 in-vitro ABAAHN O=CN1CCCN(CCO)CC1 70913634 169398641 /nfs/dbraw/zinc/39/86/41/169398641.db2.gz DAZDOEKYRYNNQA-UHFFFAOYSA-N 0 3 172.228 -0.857 50 0 ABAAHN OC[C@@H]1CNC[C@H](F)C1 79036439 169432604 /nfs/dbraw/zinc/43/26/04/169432604.db2.gz GDKQYYMTEINYRT-NTSWFWBYSA-N 0 3 133.166 -0.074 50 0 in-vitro ABAAHN OC[C@H]1CNC[C@H](F)C1 79036444 169435627 /nfs/dbraw/zinc/43/56/27/169435627.db2.gz GDKQYYMTEINYRT-PHDIDXHHSA-N 0 3 133.166 -0.074 50 0 in-vitro ABAAHN CCN(CC)CC(N)=O 1675027 171000348 /nfs/dbraw/zinc/00/03/48/171000348.db2.gz PPQDYOBQQWPTIS-UHFFFAOYSA-N 0 3 130.191 -0.187 50 0 in-vitro ABAAHN CC1(C)OCC(N)(CO)CO1 1702434 171001696 /nfs/dbraw/zinc/00/16/96/171001696.db2.gz FZKNPLIAARFREX-UHFFFAOYSA-N 0 3 161.201 -0.541 50 0 in-vitro ABAAHN NCC1OCCO1 2512338 171006130 /nfs/dbraw/zinc/00/61/30/171006130.db2.gz QXXRLUXAOFVOTE-UHFFFAOYSA-N 0 3 103.121 -0.682 50 0 in-vitro ABAAHN Cn1nccc1CN 2559428 171007713 /nfs/dbraw/zinc/00/77/13/171007713.db2.gz XNTFQMKXUFFUQO-UHFFFAOYSA-N 0 3 111.148 -0.121 50 0 in-vitro ABAAHN O=S1(=O)CC[C@@H](NC2CC2)C1 4206259 171011445 /nfs/dbraw/zinc/01/14/45/171011445.db2.gz YPQGVNVOARBNNY-SSDOTTSWSA-N 0 3 175.253 -0.075 50 0 in-vitro ABAAHN C[S@@](=O)CCN 4299028 171011892 /nfs/dbraw/zinc/01/18/92/171011892.db2.gz PGAOVVJJOXMLCQ-LURJTMIESA-N 0 3 107.178 -0.676 50 0 in-vitro ABAAHN COC(=O)C1CCCNC1=O 4342474 171013058 /nfs/dbraw/zinc/01/30/58/171013058.db2.gz BLSIWVNWHCXOCL-RXMQYKEDSA-N 0 3 157.169 -0.314 50 0 ABAAHN COC(=O)C1CCCNC1=O 4342475 171013201 /nfs/dbraw/zinc/01/32/01/171013201.db2.gz BLSIWVNWHCXOCL-YFKPBYRVSA-N 0 3 157.169 -0.314 50 0 ABAAHN CN(C)CCON 5696920 171017130 /nfs/dbraw/zinc/01/71/30/171017130.db2.gz NVYCCEFGRXBFOK-UHFFFAOYSA-N 0 3 104.153 -0.562 50 0 ABAAHN COC(=O)C1CCNC1=O 8378023 171021275 /nfs/dbraw/zinc/02/12/75/171021275.db2.gz BFDDWABERUPPIN-BYPYZUCNSA-N 0 3 143.142 -0.705 50 0 in-vitro ABAAHN COC(=O)C1CCNC1=O 8377914 171021511 /nfs/dbraw/zinc/02/15/11/171021511.db2.gz BFDDWABERUPPIN-SCSAIBSYSA-N 0 3 143.142 -0.705 50 0 in-vitro ABAAHN NCC(=O)N1CCCC1 8700980 171021842 /nfs/dbraw/zinc/02/18/42/171021842.db2.gz SJNAQBNIUKINQH-UHFFFAOYSA-N 0 3 128.175 -0.433 50 0 in-vitro ABAAHN O=S1(=O)CC[C@@H](NCCCO)C1 8733330 171022091 /nfs/dbraw/zinc/02/20/91/171022091.db2.gz NISKLSCSMCPVCA-SSDOTTSWSA-N 0 3 193.268 -0.855 50 0 ABAAHN [NH3+]C1CCN(CC(=O)[O-])CC1 12363380 171025833 /nfs/dbraw/zinc/02/58/33/171025833.db2.gz FCQHYITXTSIWDB-UHFFFAOYSA-N 0 3 158.201 -0.506 50 0 in-vitro ABAAHN CN1CCCC[C@H](N)C1=O 12650501 171026250 /nfs/dbraw/zinc/02/62/50/171026250.db2.gz GSUTYTQBQFQORF-LURJTMIESA-N 0 3 142.202 -0.044 50 0 ABAAHN CC(C)(C)[C@@H](N)C(N)=O 13351727 171026340 /nfs/dbraw/zinc/02/63/40/171026340.db2.gz QCVCCWSPZIUXEA-BYPYZUCNSA-N 0 3 130.191 -0.155 50 0 in-vitro ABAAHN NC[C@@](O)(CO)c1ccccc1 13524128 171027245 /nfs/dbraw/zinc/02/72/45/171027245.db2.gz XFHSHQBSGFVPFB-SECBINFHSA-N 0 3 167.208 -0.175 50 0 ABAAHN NCC(=O)N1CCC1 13541410 171027427 /nfs/dbraw/zinc/02/74/27/171027427.db2.gz ZXLXXAGZVULNPB-UHFFFAOYSA-N 0 3 114.148 -0.823 50 0 ABAAHN NC[C@](O)(CO)c1ccccc1 13524132 171027430 /nfs/dbraw/zinc/02/74/30/171027430.db2.gz XFHSHQBSGFVPFB-VIFPVBQESA-N 0 3 167.208 -0.175 50 0 ABAAHN CN(C)CCOCCOCCO 16163157 171030429 /nfs/dbraw/zinc/03/04/29/171030429.db2.gz CCTDPTKERPLATF-UHFFFAOYSA-N 0 3 177.244 -0.427 50 0 ABAAHN NC1COC1 16083064 171030540 /nfs/dbraw/zinc/03/05/40/171030540.db2.gz OJEOJUQOECNDND-UHFFFAOYSA-N 0 3 73.095 -0.656 50 0 in-vitro ABAAHN C[C@@H]1CNC(=O)CCN1 19090844 171033325 /nfs/dbraw/zinc/03/33/25/171033325.db2.gz DBRLJBXYPHFHLD-RXMQYKEDSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN C[C@H]1CNC(=O)CCN1 19090848 171033470 /nfs/dbraw/zinc/03/34/70/171033470.db2.gz DBRLJBXYPHFHLD-YFKPBYRVSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN C1CNCN1 19322059 171033553 /nfs/dbraw/zinc/03/35/53/171033553.db2.gz WRYCSMQKUKOKBP-UHFFFAOYSA-N 0 3 72.111 -0.863 50 0 in-vitro ABAAHN CN(C)c1ncc(CN)n1C 19470862 171034126 /nfs/dbraw/zinc/03/41/26/171034126.db2.gz SZHQGRXHKRQMLH-UHFFFAOYSA-N 0 3 154.217 -0.055 50 0 in-vitro ABAAHN CCN(CC)CC(=O)N1CCNCC1 19685368 171034982 /nfs/dbraw/zinc/03/49/82/171034982.db2.gz DPCKIUMLFZFUDC-UHFFFAOYSA-N 0 3 199.298 -0.240 50 0 in-vitro ABAAHN OCC1(CO)COC2(CCCC2)N1 19799271 171036073 /nfs/dbraw/zinc/03/60/73/171036073.db2.gz IEUAZNHOIZPQER-UHFFFAOYSA-N 0 3 187.239 -0.400 50 0 ABAAHN O=C1N=NC2CCNCCN12 20445365 171039341 /nfs/dbraw/zinc/03/93/41/171039341.db2.gz NXARAJDGBBUYRB-UHFFFAOYSA-N 0 3 154.173 -0.871 50 0 ABAAHN O=c1ncc2c([nH]1)CCNC2 20442195 171039447 /nfs/dbraw/zinc/03/94/47/171039447.db2.gz LEOMOJQUQJVEEO-UHFFFAOYSA-N 0 3 151.169 -0.584 50 0 ABAAHN O=C(OC1CNC1)C1CC1 20975249 171040464 /nfs/dbraw/zinc/04/04/64/171040464.db2.gz CKHDLZAFZXUCTN-UHFFFAOYSA-N 0 3 141.170 -0.089 50 0 ABAAHN CN1CCCC[C@@H](N)C1=O 32098737 171049387 /nfs/dbraw/zinc/04/93/87/171049387.db2.gz GSUTYTQBQFQORF-ZCFIWIBFSA-N 0 3 142.202 -0.044 50 0 ABAAHN NCC1=COCCO1 32629230 171050517 /nfs/dbraw/zinc/05/05/17/171050517.db2.gz ZWEQSRJRQXDGED-UHFFFAOYSA-N 0 3 115.132 -0.167 50 0 ABAAHN CN1CCOC[C@@H](O)C1 34195476 171053821 /nfs/dbraw/zinc/05/38/21/171053821.db2.gz VACMNLFBSCQQTQ-LURJTMIESA-N 0 3 131.175 -0.691 50 0 ABAAHN CN1CCOC[C@H](O)C1 34195474 171053838 /nfs/dbraw/zinc/05/38/38/171053838.db2.gz VACMNLFBSCQQTQ-ZCFIWIBFSA-N 0 3 131.175 -0.691 50 0 ABAAHN O=C1[N-]C(=O)[C@H]([C@H]2CCC[NH2+]C2)N1 36379806 171060626 /nfs/dbraw/zinc/06/06/26/171060626.db2.gz STKSTNZXCSBULU-WDSKDSINSA-N 0 3 183.211 -0.806 50 0 ABAAHN O=C1[N-]C(=O)[C@H]([C@@H]2CCC[NH2+]C2)N1 36379807 171060717 /nfs/dbraw/zinc/06/07/17/171060717.db2.gz STKSTNZXCSBULU-RITPCOANSA-N 0 3 183.211 -0.806 50 0 ABAAHN O=C1[N-]C(=O)[C@@H]([C@H]2CCC[NH2+]C2)N1 36379804 171060839 /nfs/dbraw/zinc/06/08/39/171060839.db2.gz STKSTNZXCSBULU-NTSWFWBYSA-N 0 3 183.211 -0.806 50 0 ABAAHN O=C1[N-]C(=O)[C@@H]([C@@H]2CCC[NH2+]C2)N1 36379805 171060943 /nfs/dbraw/zinc/06/09/43/171060943.db2.gz STKSTNZXCSBULU-PHDIDXHHSA-N 0 3 183.211 -0.806 50 0 ABAAHN [NH3+]C1CCN(CCC(=O)[O-])CC1 36754055 171061589 /nfs/dbraw/zinc/06/15/89/171061589.db2.gz SMMLWQZJBIPOTR-UHFFFAOYSA-N 0 3 172.228 -0.116 50 0 in-vitro ABAAHN CN1CCC(NC(N)=S)CC1 37267436 171062963 /nfs/dbraw/zinc/06/29/63/171062963.db2.gz MSTNCTVIENDXHQ-UHFFFAOYSA-N 0 3 173.285 -0.086 50 0 in-vitro ABAAHN CN1CCC(NC(=O)CN)CC1 37267593 171063274 /nfs/dbraw/zinc/06/32/74/171063274.db2.gz WKHFGQLWQPTVJR-UHFFFAOYSA-N 0 3 171.244 -0.845 50 0 ABAAHN O=C1N=CN=C2CNCC[C@H]12 38538011 171069895 /nfs/dbraw/zinc/06/98/95/171069895.db2.gz XFAWCWOVCBASHZ-YFKPBYRVSA-N 0 3 151.169 -0.395 50 0 in-vitro ABAAHN O=C1N=CN=C2CNCC[C@@H]12 38538008 171069938 /nfs/dbraw/zinc/06/99/38/171069938.db2.gz XFAWCWOVCBASHZ-RXMQYKEDSA-N 0 3 151.169 -0.395 50 0 in-vitro ABAAHN C1C[NH2+]C[C@@H](c2nn[n-]n2)C1 38665301 171070052 /nfs/dbraw/zinc/07/00/52/171070052.db2.gz LKEFVXLZSZMMMT-YFKPBYRVSA-N 0 3 153.189 -0.333 50 0 in-vitro ABAAHN OC1(C2CC2)CNC1 38526286 171070177 /nfs/dbraw/zinc/07/01/77/171070177.db2.gz VOABPFRENHXUQX-UHFFFAOYSA-N 0 3 113.160 -0.269 50 0 in-vitro ABAAHN NCC(=O)N1CC=CC1 39077479 171073665 /nfs/dbraw/zinc/07/36/65/171073665.db2.gz LNFMMKMNUMYKPI-UHFFFAOYSA-N 0 3 126.159 -0.657 50 0 ABAAHN c1c[nH]c(N2CCNCC2)n1 39132630 171077003 /nfs/dbraw/zinc/07/70/03/171077003.db2.gz MHMOUFDAKNJXSK-UHFFFAOYSA-N 0 3 152.201 -0.181 50 0 in-vitro ABAAHN COC(=O)C1CCN(C)C1=O 39258708 171078070 /nfs/dbraw/zinc/07/80/70/171078070.db2.gz NHLKVGYPYLXMBV-RXMQYKEDSA-N 0 3 157.169 -0.362 50 0 in-vitro ABAAHN COC(=O)C1CCN(C)C1=O 39258707 171078101 /nfs/dbraw/zinc/07/81/01/171078101.db2.gz NHLKVGYPYLXMBV-YFKPBYRVSA-N 0 3 157.169 -0.362 50 0 in-vitro ABAAHN CN(C)C(=O)C(C)(C)N 40920315 171081842 /nfs/dbraw/zinc/08/18/42/171081842.db2.gz MWGOOIPMWLYOOW-UHFFFAOYSA-N 0 3 130.191 -0.188 50 0 in-vitro ABAAHN NCC1OCCCO1 41125614 171082516 /nfs/dbraw/zinc/08/25/16/171082516.db2.gz TYGPYXDUZUIJKY-UHFFFAOYSA-N 0 3 117.148 -0.292 50 0 in-vitro ABAAHN O=c1nc(C2CC[NH2+]CC2)[nH][n-]1 42040390 171084809 /nfs/dbraw/zinc/08/48/09/171084809.db2.gz ZSFOZQZKXDLHLF-UHFFFAOYSA-N 0 3 168.200 -0.435 50 0 in-vitro ABAAHN CC(=O)OC1CNC1 42768251 171086176 /nfs/dbraw/zinc/08/61/76/171086176.db2.gz FKSYYQMXMYAMOE-UHFFFAOYSA-N 0 3 115.132 -0.479 50 0 ABAAHN O=C(OC1CNC1)C1CCOCC1 42768800 171086197 /nfs/dbraw/zinc/08/61/97/171086197.db2.gz QUVNLFYFLNEGRT-UHFFFAOYSA-N 0 3 185.223 -0.072 50 0 in-vitro ABAAHN CN1CCc2[nH]c(=O)c(CN)cc2C1 43404656 171087566 /nfs/dbraw/zinc/08/75/66/171087566.db2.gz NALWZFIFYNNTBT-UHFFFAOYSA-N 0 3 193.250 -0.179 50 0 ABAAHN O[C@@H]1CNC[C@@H](F)C1 149211416 344062994 /nfs/dbraw/zinc/06/29/94/344062994.db2.gz NEKACQUHAHXIIL-WHFBIAKZSA-N 0 3 119.139 -0.321 50 0 ABAAHN O=C1[N-]C(=O)[C@]2(CC[NH2+]C2)N1 48095370 171093864 /nfs/dbraw/zinc/09/38/64/171093864.db2.gz YRYCOOMEQSXVLJ-ZCFIWIBFSA-N 0 3 155.157 -0.602 50 0 in-vitro ABAAHN O=C1[N-]C(=O)[C@@]2(CC[NH2+]C2)N1 48095371 171093964 /nfs/dbraw/zinc/09/39/64/171093964.db2.gz YRYCOOMEQSXVLJ-LURJTMIESA-N 0 3 155.157 -0.602 50 0 in-vitro ABAAHN NCC1=NOCC1 57219066 171099980 /nfs/dbraw/zinc/09/99/80/171099980.db2.gz MHFBJJKCSNFJEO-UHFFFAOYSA-N 0 3 100.121 -0.279 50 0 ABAAHN c1cnc(OC2CNC2)nc1 62810050 171103876 /nfs/dbraw/zinc/10/38/76/171103876.db2.gz IXCZTSDQYYVRGN-UHFFFAOYSA-N 0 3 151.169 -0.173 50 0 ABAAHN CN1CCC[C@@H](N2CCNCC2=O)C1 70937176 171106390 /nfs/dbraw/zinc/10/63/90/171106390.db2.gz GGZFLIJWXWNYSR-SECBINFHSA-N 0 3 197.282 -0.488 50 0 in-vitro ABAAHN O=C1[N-]C(=O)[C@H](C2CC[NH2+]CC2)N1 72417672 171110605 /nfs/dbraw/zinc/11/06/05/171110605.db2.gz OEALRKAINBDHEZ-LURJTMIESA-N 0 3 183.211 -0.806 50 0 ABAAHN O=C1[N-]C(=O)[C@@H](C2CC[NH2+]CC2)N1 72417671 171111221 /nfs/dbraw/zinc/11/12/21/171111221.db2.gz OEALRKAINBDHEZ-ZCFIWIBFSA-N 0 3 183.211 -0.806 50 0 ABAAHN CC(=O)C[C@@H]1COCCN1 76575828 171117565 /nfs/dbraw/zinc/11/75/65/171117565.db2.gz SCWSTFVHMXJAOX-SSDOTTSWSA-N 0 3 143.186 -0.046 50 0 in-vitro ABAAHN C1COC(N2CCNCC2)=N1 77024676 171120384 /nfs/dbraw/zinc/12/03/84/171120384.db2.gz KKWQVDHBPUSZSK-UHFFFAOYSA-N 0 3 155.201 -0.722 50 0 ABAAHN CN(C)C(=O)C(C)(C)N1CCNCC1 77912212 171120616 /nfs/dbraw/zinc/12/06/16/171120616.db2.gz PRORANLVIDINCM-UHFFFAOYSA-N 0 3 199.298 -0.242 50 0 ABAAHN Cn1nccc1N1C[C@@H](CN)OC1=O 82385903 171121757 /nfs/dbraw/zinc/12/17/57/171121757.db2.gz GMQBZFKHGWDZQS-ZCFIWIBFSA-N 0 3 196.210 -0.296 50 0 ABAAHN Cn1nccc1N1C[C@H](CN)OC1=O 82385902 171121896 /nfs/dbraw/zinc/12/18/96/171121896.db2.gz GMQBZFKHGWDZQS-LURJTMIESA-N 0 3 196.210 -0.296 50 0 ABAAHN NC1CN(C2COC2)C1 82411221 171123548 /nfs/dbraw/zinc/12/35/48/171123548.db2.gz RTLWLFDGXCPUIN-UHFFFAOYSA-N 0 3 128.175 -0.972 50 0 in-vitro ABAAHN CN1CC(CCO)C1 83428619 171130740 /nfs/dbraw/zinc/13/07/40/171130740.db2.gz XUCLCYHNWRAQJA-UHFFFAOYSA-N 0 3 115.176 -0.070 50 0 in-vitro ABAAHN CN(C)C(=O)C1(N)CC1 83833977 171130924 /nfs/dbraw/zinc/13/09/24/171130924.db2.gz RBXIDMMDVZMZBK-UHFFFAOYSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN NC1CN(C(=O)C(F)(F)F)C1 83635056 171131102 /nfs/dbraw/zinc/13/11/02/171131102.db2.gz ACDMYDRVLXLWQN-UHFFFAOYSA-N 0 3 168.118 -0.282 50 0 ABAAHN NCC1=c2cc(F)ccc2=NC1=O 85210276 171131886 /nfs/dbraw/zinc/13/18/86/171131886.db2.gz YVDQLJZZPBWACC-UHFFFAOYSA-N 0 3 178.166 -0.905 50 0 ABAAHN COC(=O)c1n[nH]c2c1CCNC2 94968098 171135492 /nfs/dbraw/zinc/13/54/92/171135492.db2.gz RYCFFYYVLDRPIY-UHFFFAOYSA-N 0 3 181.195 -0.158 50 0 ABAAHN C[N@@H+]1CCc2c(nc(N)[n-]c2=O)C1 95117625 171136188 /nfs/dbraw/zinc/13/61/88/171136188.db2.gz CRCOJWCCBREIHC-UHFFFAOYSA-N 0 3 180.211 -0.660 50 0 ABAAHN C[N@H+]1CCc2c(nc(N)[n-]c2=O)C1 95117625 171136190 /nfs/dbraw/zinc/13/61/90/171136190.db2.gz CRCOJWCCBREIHC-UHFFFAOYSA-N 0 3 180.211 -0.660 50 0 ABAAHN NCC1(F)COC1 95630815 171136790 /nfs/dbraw/zinc/13/67/90/171136790.db2.gz CKOHQNWYAGJORO-UHFFFAOYSA-N 0 3 105.112 -0.316 50 0 in-vitro ABAAHN O=S1(=O)CCC12CNC2 95628902 171136858 /nfs/dbraw/zinc/13/68/58/171136858.db2.gz WMUZKYIHZUIZQG-UHFFFAOYSA-N 0 3 147.199 -0.853 50 0 in-vitro ABAAHN CN1CCc2c(nn(CCO)c2N)C1 96113696 171141114 /nfs/dbraw/zinc/14/11/14/171141114.db2.gz JPBSZFHMESEJEV-UHFFFAOYSA-N 0 3 196.254 -0.555 50 0 ABAAHN Cn1nccc1N1CCC[C@H](N)C1=O 97139071 171142587 /nfs/dbraw/zinc/14/25/87/171142587.db2.gz WRRHXSFPQLQHGL-ZETCQYMHSA-N 0 3 194.238 -0.126 50 0 in-vitro ABAAHN Cn1nccc1N1CCC[C@@H](N)C1=O 97139075 171142754 /nfs/dbraw/zinc/14/27/54/171142754.db2.gz WRRHXSFPQLQHGL-SSDOTTSWSA-N 0 3 194.238 -0.126 50 0 in-vitro ABAAHN NCC(F)CN 104561880 171147854 /nfs/dbraw/zinc/14/78/54/171147854.db2.gz TXQUTKBUDACTOB-UHFFFAOYSA-N 0 3 92.117 -0.758 50 0 ABAAHN CN1CC2(CNC2)OC1=O 210410158 171178188 /nfs/dbraw/zinc/17/81/88/171178188.db2.gz RUNNPHJFVKWZFO-UHFFFAOYSA-N 0 3 142.158 -0.590 50 0 ABAAHN NC(=O)c1cc2c([nH]c1=O)CCNC2 215688271 171180820 /nfs/dbraw/zinc/18/08/20/171180820.db2.gz FFLJUBLUKUUATF-UHFFFAOYSA-N 0 3 193.206 -0.881 50 0 ABAAHN NC1CN(C(=O)C2CC2)C1 23837460 171182798 /nfs/dbraw/zinc/18/27/98/171182798.db2.gz QEYQLSDFQMDPRE-UHFFFAOYSA-N 0 3 140.186 -0.434 50 0 ABAAHN O[C@@H]1CNC[C@H](F)C1 149211846 344062960 /nfs/dbraw/zinc/06/29/60/344062960.db2.gz NEKACQUHAHXIIL-UHNVWZDZSA-N 0 3 119.139 -0.321 50 0 ABAAHN CN(C)CC(=O)N1CCCNCC1 42354479 171217561 /nfs/dbraw/zinc/21/75/61/171217561.db2.gz IDPUYDDXFHUZFD-UHFFFAOYSA-N 0 3 185.271 -0.630 50 0 ABAAHN CN1CC(CO)C1 82828793 171222176 /nfs/dbraw/zinc/22/21/76/171222176.db2.gz MFYXNTFIFHINFW-UHFFFAOYSA-N 0 3 101.149 -0.460 50 0 in-vitro ABAAHN [NH3+][C@H]1CCN(c2cc(=O)[n-]cn2)C1 166024551 344273656 /nfs/dbraw/zinc/27/36/56/344273656.db2.gz IGVQUCRVYSZDQL-LURJTMIESA-N 0 3 180.211 -0.693 50 0 ABAAHN C[C@H]1CC[C@H](N)CS1(=O)=O 202834072 344367674 /nfs/dbraw/zinc/36/76/74/344367674.db2.gz HPJWOPXIVHCKHO-WDSKDSINSA-N 0 3 163.242 -0.089 50 0 ABAAHN Cc1noc([C@@H]2CNCCN2C)n1 201917339 344366207 /nfs/dbraw/zinc/36/62/07/344366207.db2.gz QCKHOKPTNJHFEH-ZETCQYMHSA-N 0 3 182.227 -0.046 50 0 ABAAHN CN(C)C(=O)[C@]1(F)CCNC1 219340571 344422653 /nfs/dbraw/zinc/42/26/53/344422653.db2.gz IODVTOYNGVVRBV-ZETCQYMHSA-N 0 3 160.192 -0.224 50 0 ABAAHN CC(=O)c1cn(C2CNC2)nn1 226665948 344509592 /nfs/dbraw/zinc/50/95/92/344509592.db2.gz XYHYZLZKOUTSEW-UHFFFAOYSA-N 0 3 166.184 -0.375 50 0 ABAAHN NCc1nc([C@@H]2CCOC2)n[nH]1 83718268 207353973 /nfs/dbraw/zinc/35/39/73/207353973.db2.gz GFMSNJHAOCGENW-RXMQYKEDSA-N 0 3 168.200 -0.233 50 0 ABAAHN NCc1nnc([C@@H]2CCOC2)[nH]1 83718268 207353979 /nfs/dbraw/zinc/35/39/79/207353979.db2.gz GFMSNJHAOCGENW-RXMQYKEDSA-N 0 3 168.200 -0.233 50 0 ABAAHN NCc1nc([C@H]2CCOC2)n[nH]1 83718269 207354043 /nfs/dbraw/zinc/35/40/43/207354043.db2.gz GFMSNJHAOCGENW-YFKPBYRVSA-N 0 3 168.200 -0.233 50 0 ABAAHN NCc1nnc([C@H]2CCOC2)[nH]1 83718269 207354051 /nfs/dbraw/zinc/35/40/51/207354051.db2.gz GFMSNJHAOCGENW-YFKPBYRVSA-N 0 3 168.200 -0.233 50 0 ABAAHN C[C@@]1(CCCO)C(=N)NNC1=O 390822107 352153711 /nfs/dbraw/zinc/15/37/11/352153711.db2.gz FGWMMTPEGPXEDW-SSDOTTSWSA-N 0 3 171.200 -0.623 50 0 ABAAHN CCNCC(=O)NCCOC 44286898 325602750 /nfs/dbraw/zinc/60/27/50/325602750.db2.gz UKMOAWJUEOCKCT-UHFFFAOYSA-N 0 3 160.217 -0.642 50 0 ABAAHN NCc1cn([C@H]2CCOC2)nn1 70533329 325605264 /nfs/dbraw/zinc/60/52/64/325605264.db2.gz GWXAEVMGAKGDCZ-ZETCQYMHSA-N 0 3 168.200 -0.302 50 0 ABAAHN C=CC(=O)N1CC(N)C1 83635089 325608811 /nfs/dbraw/zinc/60/88/11/325608811.db2.gz WMGQVOCEBHYRGZ-UHFFFAOYSA-N 0 3 126.159 -0.658 50 0 ABAAHN OC[C@@H]1C[C@@H]2NCCO[C@@H]2C1 91305770 325612052 /nfs/dbraw/zinc/61/20/52/325612052.db2.gz QPULIRHEUKZFAT-GJMOJQLCSA-N 0 3 157.213 -0.254 50 0 ABAAHN CC1(C)CNC(=O)[C@@H]1N 104602236 325617723 /nfs/dbraw/zinc/61/77/23/325617723.db2.gz CDVAQEBLCVPBNY-BYPYZUCNSA-N 0 3 128.175 -0.530 50 0 ABAAHN CC1(C)CNC(=O)[C@H]1N 104602241 325617815 /nfs/dbraw/zinc/61/78/15/325617815.db2.gz CDVAQEBLCVPBNY-SCSAIBSYSA-N 0 3 128.175 -0.530 50 0 ABAAHN COC1(OC)CCOC[C@H]1N 118358237 325622035 /nfs/dbraw/zinc/62/20/35/325622035.db2.gz UTCWJKHFXGXOQU-ZCFIWIBFSA-N 0 3 161.201 -0.277 50 0 ABAAHN NC[C@@H](O)C(=O)NCc1ccncc1 219473612 325628542 /nfs/dbraw/zinc/62/85/42/325628542.db2.gz FSOOZJIQQVWHBX-MRVPVSSYSA-N 0 3 195.222 -0.983 50 0 ABAAHN Nc1nc([C@@H]2CC[NH2+]C2)cc(=O)[n-]1 307381425 325641022 /nfs/dbraw/zinc/64/10/22/325641022.db2.gz ZJLFBFMXCHQCLT-RXMQYKEDSA-N 0 3 180.211 -0.159 50 0 ABAAHN COC(CNC1=NCCOC1)OC 536952047 325668527 /nfs/dbraw/zinc/66/85/27/325668527.db2.gz FZDURRBEWBMKJL-UHFFFAOYSA-N 0 3 188.227 -0.376 50 0 in-vitro ABAAHN OCCN(CCO)[C@@H]1CCSC1 227168 342931633 /nfs/dbraw/zinc/93/16/33/342931633.db2.gz JGRUAIOTVLKHQX-MRVPVSSYSA-N 0 3 191.296 -0.222 50 0 ABAAHN Cc1nc(N)cc(N)n1 331868 342933517 /nfs/dbraw/zinc/93/35/17/342933517.db2.gz LMKVISRKRWWZIS-UHFFFAOYSA-N 0 3 124.147 -0.051 50 0 ABAAHN Cc1ncc(CN)c(N)n1 336542 342933883 /nfs/dbraw/zinc/93/38/83/342933883.db2.gz OZOHTVFCSKFMLL-UHFFFAOYSA-N 0 3 138.174 -0.174 50 0 in-vivo ABAAHN CN(C)CCNC(N)=S 333845 342934106 /nfs/dbraw/zinc/93/41/06/342934106.db2.gz XRBASCIKRNFZPF-UHFFFAOYSA-N 0 3 147.247 -0.619 50 0 ABAAHN CN1[C@H]2CC(=O)C[C@@H]1[C@H](O)C2 388126 342935509 /nfs/dbraw/zinc/93/55/09/342935509.db2.gz UOHSTKWPZWFYTF-UIISKDMLSA-N 0 3 155.197 -0.217 50 0 ABAAHN CNCC(OC)OC 391196 342936365 /nfs/dbraw/zinc/93/63/65/342936365.db2.gz HUMIEJNVCICTPJ-UHFFFAOYSA-N 0 3 119.164 -0.175 50 0 in-vitro ABAAHN C[C@H](O)CN(CCO)C[C@H](C)O 393565 342936762 /nfs/dbraw/zinc/93/67/62/342936762.db2.gz HHKUQCFQGCCLGA-YUMQZZPRSA-N 0 3 177.244 -0.958 50 0 ABAAHN CC(C)[C@H](N)C(N)=O 399376 342937738 /nfs/dbraw/zinc/93/77/38/342937738.db2.gz XDEHMKQLKPZERH-BYPYZUCNSA-N 0 3 116.164 -0.545 50 0 in-vitro ABAAHN CC[C@H](C)[C@@H](N)C(N)=O 402990 342938344 /nfs/dbraw/zinc/93/83/44/342938344.db2.gz JDAMFKGXSUOWBV-CRCLSJGQSA-N 0 3 130.191 -0.155 50 0 ABAAHN OC[C@@H]1CSCCN1 405463 342938822 /nfs/dbraw/zinc/93/88/22/342938822.db2.gz MXFNPNPWOIRFCE-RXMQYKEDSA-N 0 3 133.216 -0.316 50 0 in-vitro ABAAHN OC[C@H]1CSCCN1 405464 342938827 /nfs/dbraw/zinc/93/88/27/342938827.db2.gz MXFNPNPWOIRFCE-YFKPBYRVSA-N 0 3 133.216 -0.316 50 0 in-vitro ABAAHN CNCC1OCCO1 409249 342939189 /nfs/dbraw/zinc/93/91/89/342939189.db2.gz ZCCPVTVGEQLONB-UHFFFAOYSA-N 0 3 117.148 -0.421 50 0 in-vitro ABAAHN NCC(=O)N1CCCCC1 796517 342941107 /nfs/dbraw/zinc/94/11/07/342941107.db2.gz MVQXQAOYDOPPEQ-UHFFFAOYSA-N 0 3 142.202 -0.042 50 0 in-vitro ABAAHN CN(C)c1nc(N)nc(N(C)C)n1 1446096 342945802 /nfs/dbraw/zinc/94/58/02/342945802.db2.gz LVVRSRYXKCKALW-UHFFFAOYSA-N 0 3 182.231 -0.414 50 0 ABAAHN CN1CCNC(=O)CC1 1577586 342948819 /nfs/dbraw/zinc/94/88/19/342948819.db2.gz FZYSZYWKHFCLSF-UHFFFAOYSA-N 0 3 128.175 -0.562 50 0 in-vitro ABAAHN C[C@H]1COCCN1 1601477 342951106 /nfs/dbraw/zinc/95/11/06/342951106.db2.gz SFWWGMKXCYLZEG-YFKPBYRVSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN Cc1cc(N)nc(N)n1 1602807 342951119 /nfs/dbraw/zinc/95/11/19/342951119.db2.gz HERHQNVDSHUKAK-UHFFFAOYSA-N 0 3 124.147 -0.051 50 0 in-vitro ABAAHN CN(C)c1nc(N)nc(N)n1 1673367 342956790 /nfs/dbraw/zinc/95/67/90/342956790.db2.gz IEFWDQQGFDLKFK-UHFFFAOYSA-N 0 3 154.177 -0.898 50 0 in-vitro ABAAHN CN(C)CCN(C)C=O 1717447 342961901 /nfs/dbraw/zinc/96/19/01/342961901.db2.gz CSLBJRKWKVBRSQ-UHFFFAOYSA-N 0 3 130.191 -0.364 50 0 in-vitro ABAAHN C[C@H](O)CN(C)c1ccc(NN)nn1 1846213 342964850 /nfs/dbraw/zinc/96/48/50/342964850.db2.gz KYIAWOXNPBANEW-LURJTMIESA-N 0 3 197.242 -0.421 50 0 in-man ABAAHN CN1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2 2149662 342970059 /nfs/dbraw/zinc/97/00/59/342970059.db2.gz UOHSTKWPZWFYTF-ARDNSNSESA-N 0 3 155.197 -0.217 50 0 in-vitro ABAAHN C[C@H](O)C(=N)NO 2547151 342975903 /nfs/dbraw/zinc/97/59/03/342975903.db2.gz TWQGERCRJDBWSY-REOHCLBHSA-N 0 3 104.109 -0.677 50 0 ABAAHN CCCC[C@@H](N)C(N)=O 2556633 342976323 /nfs/dbraw/zinc/97/63/23/342976323.db2.gz YTIHIRCOUAPRCS-RXMQYKEDSA-N 0 3 130.191 -0.011 50 0 ABAAHN CN(C)C(=O)CN 2561039 342976841 /nfs/dbraw/zinc/97/68/41/342976841.db2.gz KNVRBEGQERGQRP-UHFFFAOYSA-N 0 3 102.137 -0.967 50 0 in-vitro ABAAHN CNC(=O)[C@H](C)N 2560941 342976854 /nfs/dbraw/zinc/97/68/54/342976854.db2.gz CKQYFZPCICOPMQ-VKHMYHEASA-N 0 3 102.137 -0.920 50 0 in-vitro ABAAHN CNCC(=O)N(C)C 2572092 342978116 /nfs/dbraw/zinc/97/81/16/342978116.db2.gz CAGXPPQTXUCBOY-UHFFFAOYSA-N 0 3 116.164 -0.706 50 0 in-vitro ABAAHN CNCCS(C)(=O)=O 2576553 342978362 /nfs/dbraw/zinc/97/83/62/342978362.db2.gz GCPNZCTVVWEQKX-UHFFFAOYSA-N 0 3 137.204 -0.750 50 0 in-vitro ABAAHN CC(C)[C@@](C)(N)C(N)=O 2583368 342979163 /nfs/dbraw/zinc/97/91/63/342979163.db2.gz YCPQUHCGFDFLSI-ZCFIWIBFSA-N 0 3 130.191 -0.155 50 0 in-vitro ABAAHN C[S@](=O)CCN 2585631 342979197 /nfs/dbraw/zinc/97/91/97/342979197.db2.gz PGAOVVJJOXMLCQ-ZCFIWIBFSA-N 0 3 107.178 -0.676 50 0 in-vitro ABAAHN C[C@@]1(NCCO)CCS(=O)(=O)C1 3098912 342980690 /nfs/dbraw/zinc/98/06/90/342980690.db2.gz SYXGZQKBWXSACH-SSDOTTSWSA-N 0 3 193.268 -0.855 50 0 in-vitro ABAAHN CNCC(=O)N1CCOCC1 3399169 342982323 /nfs/dbraw/zinc/98/23/23/342982323.db2.gz BHUKCEYZKFAGEY-UHFFFAOYSA-N 0 3 158.201 -0.935 50 0 in-vitro ABAAHN CCCC[C@H](N)C(N)=O 3606176 342982701 /nfs/dbraw/zinc/98/27/01/342982701.db2.gz YTIHIRCOUAPRCS-YFKPBYRVSA-N 0 3 130.191 -0.011 50 0 in-vitro ABAAHN C[C@]1(N)CCS(=O)(=O)C1 3866006 342985421 /nfs/dbraw/zinc/98/54/21/342985421.db2.gz QDUADYISMMMVLN-YFKPBYRVSA-N 0 3 149.215 -0.478 50 0 in-vitro ABAAHN C[C@]1(NCCO)CCS(=O)(=O)C1 3866031 342985432 /nfs/dbraw/zinc/98/54/32/342985432.db2.gz SYXGZQKBWXSACH-ZETCQYMHSA-N 0 3 193.268 -0.855 50 0 in-vitro ABAAHN CC(C)NCC(N)=O 3887688 342986185 /nfs/dbraw/zinc/98/61/85/342986185.db2.gz BKDSFWIFBDVZHY-UHFFFAOYSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CCCNC(=O)[C@@H](C)N 4206114 342988369 /nfs/dbraw/zinc/98/83/69/342988369.db2.gz ZTZLBRIYZPKLSX-RXMQYKEDSA-N 0 3 130.191 -0.140 50 0 in-vitro ABAAHN CNCC(=O)NC(C)C 4206305 342988517 /nfs/dbraw/zinc/98/85/17/342988517.db2.gz QYNMIIFWHFZEOX-UHFFFAOYSA-N 0 3 130.191 -0.270 50 0 in-vitro ABAAHN CNCC(=O)NC1CC1 4206383 342988540 /nfs/dbraw/zinc/98/85/40/342988540.db2.gz RTGJBSRHLWCRQV-UHFFFAOYSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN CCCNC(=O)[C@H](C)N 4206115 342988598 /nfs/dbraw/zinc/98/85/98/342988598.db2.gz ZTZLBRIYZPKLSX-YFKPBYRVSA-N 0 3 130.191 -0.140 50 0 in-vitro ABAAHN CCCNC(=O)CN 4205485 342988635 /nfs/dbraw/zinc/98/86/35/342988635.db2.gz FDYLEQIJNGFKPH-UHFFFAOYSA-N 0 3 116.164 -0.529 50 0 in-vitro ABAAHN CC(C)NC(=O)CN 4206884 342988666 /nfs/dbraw/zinc/98/86/66/342988666.db2.gz LKCKUYRPMPUHTD-UHFFFAOYSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CCCN[C@@H]1CS(=O)(=O)C[C@@H]1O 4226935 342988851 /nfs/dbraw/zinc/98/88/51/342988851.db2.gz USKDSTKQCUZVGP-RQJHMYQMSA-N 0 3 193.268 -0.856 50 0 ABAAHN CNCC(=O)N1CCCC1 4218880 342988898 /nfs/dbraw/zinc/98/88/98/342988898.db2.gz ZCPADTVDGNXMOD-UHFFFAOYSA-N 0 3 142.202 -0.172 50 0 in-vitro ABAAHN CCCN[C@@H]1CS(=O)(=O)C[C@H]1O 4226937 342989039 /nfs/dbraw/zinc/98/90/39/342989039.db2.gz USKDSTKQCUZVGP-RNFRBKRXSA-N 0 3 193.268 -0.856 50 0 ABAAHN CNCC(=O)NCCCOC 4218743 342989104 /nfs/dbraw/zinc/98/91/04/342989104.db2.gz ZALYRJSCQYOHRT-UHFFFAOYSA-N 0 3 160.217 -0.642 50 0 ABAAHN C[C@H]1CS(=O)(=O)C[C@@H]1N 4486913 342991712 /nfs/dbraw/zinc/99/17/12/342991712.db2.gz YYGNWYCWJLWHCR-WHFBIAKZSA-N 0 3 149.215 -0.622 50 0 ABAAHN CN(C)CCc1nnn(C)n1 4764668 342994872 /nfs/dbraw/zinc/99/48/72/342994872.db2.gz UYOHIBKRIWYJOB-UHFFFAOYSA-N 0 3 155.205 -0.686 50 0 ABAAHN CC(C)[C@@H](N)C(N)=O 4760985 342994943 /nfs/dbraw/zinc/99/49/43/342994943.db2.gz XDEHMKQLKPZERH-SCSAIBSYSA-N 0 3 116.164 -0.545 50 0 in-vitro ABAAHN CC(C)N[C@@H]1CS(=O)(=O)C[C@@H]1O 4952631 342996963 /nfs/dbraw/zinc/99/69/63/342996963.db2.gz GRFDEUUYZDTICX-RQJHMYQMSA-N 0 3 193.268 -0.858 50 0 ABAAHN CC(C)N[C@@H]1CS(=O)(=O)C[C@H]1O 4952639 342997090 /nfs/dbraw/zinc/99/70/90/342997090.db2.gz GRFDEUUYZDTICX-RNFRBKRXSA-N 0 3 193.268 -0.858 50 0 ABAAHN C[C@H]1CS(=O)(=O)C[C@H]1N 5276225 343000362 /nfs/dbraw/zinc/00/03/62/343000362.db2.gz YYGNWYCWJLWHCR-CRCLSJGQSA-N 0 3 149.215 -0.622 50 0 ABAAHN Cc1cc(=NN)nc(N)[nH]1 5758363 343007512 /nfs/dbraw/zinc/00/75/12/343007512.db2.gz MWYPVCMVSYPXBW-UHFFFAOYSA-N 0 3 139.162 -0.925 50 0 in-vitro ABAAHN CCCCNC(=O)CN 5821287 343008887 /nfs/dbraw/zinc/00/88/87/343008887.db2.gz ZTKDONSFHUTYIF-UHFFFAOYSA-N 0 3 130.191 -0.139 50 0 in-vitro ABAAHN CN(C)CCN1CCNCCC1=O 5878982 343009067 /nfs/dbraw/zinc/00/90/67/343009067.db2.gz NEYJQNBUBDIATQ-UHFFFAOYSA-N 0 3 185.271 -0.630 50 0 ABAAHN Cc1cc(=O)[nH]c(NCCN)n1 5926654 343009897 /nfs/dbraw/zinc/00/98/97/343009897.db2.gz PZDMORWTEHGVJY-UHFFFAOYSA-N 0 3 168.200 -0.551 50 0 ABAAHN CN(C)C[C@H]1CNCCO1 6490385 343015247 /nfs/dbraw/zinc/01/52/47/343015247.db2.gz KNCQHMMKDOIHRT-SSDOTTSWSA-N 0 3 144.218 -0.464 50 0 in-vitro ABAAHN CN1[C@@H]2CC(=O)C[C@H]1[C@H](O)C2 8575665 343018652 /nfs/dbraw/zinc/01/86/52/343018652.db2.gz UOHSTKWPZWFYTF-MHSYXAOVSA-N 0 3 155.197 -0.217 50 0 in-vitro ABAAHN Cc1nnc(=O)[nH]c1NCCN(C)C 8681754 343019627 /nfs/dbraw/zinc/01/96/27/343019627.db2.gz PBMFJQHGZTXUDY-UHFFFAOYSA-N 0 3 197.242 -0.141 50 0 ABAAHN CC(C)NS(=O)(=O)CCN 11584546 343022881 /nfs/dbraw/zinc/02/28/81/343022881.db2.gz LGJWWLBWHMRQFZ-UHFFFAOYSA-N 0 3 166.246 -0.727 50 0 in-vitro ABAAHN C[C@H](N)C(=O)N1CCN(C)CC1 11957374 343027565 /nfs/dbraw/zinc/02/75/65/343027565.db2.gz YGDUPEFNZMZTTH-ZETCQYMHSA-N 0 3 171.244 -0.892 50 0 ABAAHN CC(C)[C@H](N)C(=O)N1CCOCC1 11958305 343027674 /nfs/dbraw/zinc/02/76/74/343027674.db2.gz GUDFDFVIXKMPIB-QMMMGPOBSA-N 0 3 186.255 -0.172 50 0 in-vitro ABAAHN CC(C)[C@H](N)C(=O)N1CCN(C)CC1 11958327 343027693 /nfs/dbraw/zinc/02/76/93/343027693.db2.gz KOJMFUCCWRMSHV-VIFPVBQESA-N 0 3 199.298 -0.256 50 0 ABAAHN C[C@H](N)C(=O)N1CCOCC1 11957361 343027805 /nfs/dbraw/zinc/02/78/05/343027805.db2.gz SLVJYKCZTXDMFR-LURJTMIESA-N 0 3 158.201 -0.808 50 0 in-vitro ABAAHN CC(C)NC(=O)[C@H](C)N 11957308 343027826 /nfs/dbraw/zinc/02/78/26/343027826.db2.gz QIVCLSJTIRCGKW-YFKPBYRVSA-N 0 3 130.191 -0.142 50 0 in-vitro ABAAHN C[C@H](N)C(=O)N1CCCC1 11957328 343027862 /nfs/dbraw/zinc/02/78/62/343027862.db2.gz IVBVTDXOGUNDHC-LURJTMIESA-N 0 3 142.202 -0.044 50 0 in-vitro ABAAHN C[C@H](N)C(=O)NC1CC1 11957312 343027902 /nfs/dbraw/zinc/02/79/02/343027902.db2.gz WOGMZIHOIMCTJY-BYPYZUCNSA-N 0 3 128.175 -0.388 50 0 ABAAHN CCn1cc(CNCCO)cn1 12398118 343029994 /nfs/dbraw/zinc/02/99/94/343029994.db2.gz HDYCKGAWHKIPEV-UHFFFAOYSA-N 0 3 169.228 -0.015 50 0 in-vitro ABAAHN Cc1[n-]oc(=O)c1CC[NH3+] 12404860 343030984 /nfs/dbraw/zinc/03/09/84/343030984.db2.gz ZHRKQUXAMSOWHS-UHFFFAOYSA-N 0 3 142.158 -0.222 50 0 ABAAHN CNC(=O)[C@@H](C)NC 13309787 343034102 /nfs/dbraw/zinc/03/41/02/343034102.db2.gz GFQCCPONSFHKMZ-SCSAIBSYSA-N 0 3 116.164 -0.660 50 0 in-vitro ABAAHN CNC(=O)[C@H](C)NC 13309785 343034211 /nfs/dbraw/zinc/03/42/11/343034211.db2.gz GFQCCPONSFHKMZ-BYPYZUCNSA-N 0 3 116.164 -0.660 50 0 in-vitro ABAAHN CNC1COC1 16083056 343043102 /nfs/dbraw/zinc/04/31/02/343043102.db2.gz JUIXJPRSYHSLHK-UHFFFAOYSA-N 0 3 87.122 -0.395 50 0 in-vitro ABAAHN CN(C)CCNC(=O)[C@@H]1CCCO1 16603522 343044088 /nfs/dbraw/zinc/04/40/88/343044088.db2.gz VIDQOTKEVQQOII-QMMMGPOBSA-N 0 3 186.255 -0.157 50 0 ABAAHN CN(C)CCNC(=O)[C@H]1CCCO1 16603524 343044179 /nfs/dbraw/zinc/04/41/79/343044179.db2.gz VIDQOTKEVQQOII-MRVPVSSYSA-N 0 3 186.255 -0.157 50 0 ABAAHN Cc1cc(=O)[n-]c(CC[NH3+])n1 19089245 343049639 /nfs/dbraw/zinc/04/96/39/343049639.db2.gz YRDIWJBCSODJQY-UHFFFAOYSA-N 0 3 153.185 -0.420 50 0 in-vitro ABAAHN CNCC(=O)NC(C)(C)CO 17673665 343047164 /nfs/dbraw/zinc/04/71/64/343047164.db2.gz ASSQALLEJSUVLP-UHFFFAOYSA-N 0 3 160.217 -0.907 50 0 ABAAHN CN1CC[C@H](N)C1=O 19091037 343050199 /nfs/dbraw/zinc/05/01/99/343050199.db2.gz VZDMTWJWRRUJED-BYPYZUCNSA-N 0 3 114.148 -0.824 50 0 in-vitro ABAAHN CN1CC[C@@H](N)C1=O 19091034 343050218 /nfs/dbraw/zinc/05/02/18/343050218.db2.gz VZDMTWJWRRUJED-SCSAIBSYSA-N 0 3 114.148 -0.824 50 0 in-vitro ABAAHN Cc1nc(CC[NH3+])cc(=O)[n-]1 19093401 343051107 /nfs/dbraw/zinc/05/11/07/343051107.db2.gz JMPZLHXAOVMOHR-UHFFFAOYSA-N 0 3 153.185 -0.420 50 0 ABAAHN Cc1nc(C[NH3+])cc(=O)[n-]1 19093399 343051231 /nfs/dbraw/zinc/05/12/31/343051231.db2.gz HCGRHCRDJSCKKN-UHFFFAOYSA-N 0 3 139.158 -0.463 50 0 ABAAHN CN(C)C(=O)CNC1CC1 19268050 343052495 /nfs/dbraw/zinc/05/24/95/343052495.db2.gz RFAAXZOWTXYPAG-UHFFFAOYSA-N 0 3 142.202 -0.173 50 0 ABAAHN Cc1nc2c(c(=O)[n-]1)CC[NH2+]CC2 19286452 343052919 /nfs/dbraw/zinc/05/29/19/343052919.db2.gz DJXOCPHFYNUINN-UHFFFAOYSA-N 0 3 179.223 -0.233 50 0 ABAAHN CN1CCN(CCO)CC1 19365416 343053243 /nfs/dbraw/zinc/05/32/43/343053243.db2.gz QHTUMQYGZQYEOZ-UHFFFAOYSA-N 0 3 144.218 -0.774 50 0 in-vitro ABAAHN CN1CCN(C)CC1 19366060 343053395 /nfs/dbraw/zinc/05/33/95/343053395.db2.gz RXYPXQSKLGGKOL-UHFFFAOYSA-N 0 3 114.192 -0.136 50 0 in-vitro ABAAHN CN(C)CCN(C)CCO 19367418 343053483 /nfs/dbraw/zinc/05/34/83/343053483.db2.gz LSYBWANTZYUTGJ-UHFFFAOYSA-N 0 3 146.234 -0.528 50 0 ABAAHN CN1CCN(CCCO)CC1 19366575 343053552 /nfs/dbraw/zinc/05/35/52/343053552.db2.gz JKRSQNBRNIYETC-UHFFFAOYSA-N 0 3 158.245 -0.384 50 0 in-vitro ABAAHN CNCC(=O)NCC(C)C 19387702 343053803 /nfs/dbraw/zinc/05/38/03/343053803.db2.gz MZKXMPZWARGFLD-UHFFFAOYSA-N 0 3 144.218 -0.022 50 0 ABAAHN CNC(=O)[C@H]1CCCCN1 19412751 343054384 /nfs/dbraw/zinc/05/43/84/343054384.db2.gz OHSDIYRKGMNZBC-ZCFIWIBFSA-N 0 3 142.202 -0.126 50 0 in-vitro ABAAHN CNCC(=O)NCc1ccccn1 19435867 343055110 /nfs/dbraw/zinc/05/51/10/343055110.db2.gz QEJUHTPNAXYQFY-UHFFFAOYSA-N 0 3 179.223 -0.083 50 0 ABAAHN CNCC(=O)NC1CCC(O)CC1 19432241 343055171 /nfs/dbraw/zinc/05/51/71/343055171.db2.gz SCRLPKVILJXVLS-UHFFFAOYSA-N 0 3 186.255 -0.375 50 0 in-vitro ABAAHN C[C@H](N)C(=O)NC[C@@H]1CCCO1 19472680 343055453 /nfs/dbraw/zinc/05/54/53/343055453.db2.gz ZFXASOMNGMTSDY-BQBZGAKWSA-N 0 3 172.228 -0.371 50 0 in-vitro ABAAHN CNCC(=O)NCC(F)(F)F 19442338 343055535 /nfs/dbraw/zinc/05/55/35/343055535.db2.gz FJJRKSLJBACRHQ-UHFFFAOYSA-N 0 3 170.134 -0.116 50 0 ABAAHN C[C@H](N)C(=O)N(C)C 19472442 343055567 /nfs/dbraw/zinc/05/55/67/343055567.db2.gz WSFGOLVWRKEQOW-BYPYZUCNSA-N 0 3 116.164 -0.578 50 0 in-vitro ABAAHN CN(C)S(=O)(=O)[C@@H]1CCCNC1 19472052 343055865 /nfs/dbraw/zinc/05/58/65/343055865.db2.gz UBQFMSBLUZPECP-SSDOTTSWSA-N 0 3 192.284 -0.370 50 0 in-vitro ABAAHN CC[C@H](C)NC(=O)CN 19484451 343056213 /nfs/dbraw/zinc/05/62/13/343056213.db2.gz DCFJOKGEHIJXTQ-YFKPBYRVSA-N 0 3 130.191 -0.140 50 0 ABAAHN CNCC(=O)N[C@H](C)COC 19481075 343056289 /nfs/dbraw/zinc/05/62/89/343056289.db2.gz KFBPYCIKKFOGGC-ZCFIWIBFSA-N 0 3 160.217 -0.643 50 0 ABAAHN CNCC(=O)N[C@@H](C)COC 19481073 343056314 /nfs/dbraw/zinc/05/63/14/343056314.db2.gz KFBPYCIKKFOGGC-LURJTMIESA-N 0 3 160.217 -0.643 50 0 ABAAHN Cc1nc(C2C[NH2+]C2)cc(=O)[n-]1 19686138 343058072 /nfs/dbraw/zinc/05/80/72/343058072.db2.gz UQWBUHRZFPLXGM-UHFFFAOYSA-N 0 3 165.196 -0.235 50 0 ABAAHN CCc1cc(=O)[nH]c(NCCN)n1 19689797 343058481 /nfs/dbraw/zinc/05/84/81/343058481.db2.gz PENSCUNKTNTVRT-UHFFFAOYSA-N 0 3 182.227 -0.297 50 0 ABAAHN CN1CCN(C)CCN(C)CC1 19735929 343059423 /nfs/dbraw/zinc/05/94/23/343059423.db2.gz WLDGDTPNAKWAIR-UHFFFAOYSA-N 0 3 171.288 -0.205 50 0 ABAAHN C[NH+](C)C1(C(=O)[O-])CCNCC1 19735639 343059440 /nfs/dbraw/zinc/05/94/40/343059440.db2.gz HGEOLLFBMMRLDY-UHFFFAOYSA-N 0 3 172.228 -0.245 50 0 in-vitro ABAAHN CN(C)C1(C(=O)[O-])CC[NH2+]CC1 19735639 343059442 /nfs/dbraw/zinc/05/94/42/343059442.db2.gz HGEOLLFBMMRLDY-UHFFFAOYSA-N 0 3 172.228 -0.245 50 0 in-vitro ABAAHN CN(C)CCNc1cnnc(=O)[nH]1 19795413 343060374 /nfs/dbraw/zinc/06/03/74/343060374.db2.gz JJWSNEVWBBDGCU-UHFFFAOYSA-N 0 3 183.215 -0.449 50 0 ABAAHN CCCNC(=O)CN1CCNCC1 19803723 343060993 /nfs/dbraw/zinc/06/09/93/343060993.db2.gz RFHNUQVGWJTISN-UHFFFAOYSA-N 0 3 185.271 -0.582 50 0 in-vitro ABAAHN CC(C)NC(=O)CN1CCNCC1 19942920 343064637 /nfs/dbraw/zinc/06/46/37/343064637.db2.gz FFOHTSTWXWJGQR-UHFFFAOYSA-N 0 3 185.271 -0.584 50 0 in-vitro ABAAHN CC(C)NC(=O)[C@@H](C)N1CCNCC1 19976863 343065727 /nfs/dbraw/zinc/06/57/27/343065727.db2.gz VMGKQRQGNUCHLD-SECBINFHSA-N 0 3 199.298 -0.195 50 0 in-vitro ABAAHN CC(C)NC(=O)[C@H](C)N1CCNCC1 19976866 343065764 /nfs/dbraw/zinc/06/57/64/343065764.db2.gz VMGKQRQGNUCHLD-VIFPVBQESA-N 0 3 199.298 -0.195 50 0 in-vitro ABAAHN C[C@@]12CCC(=O)N1CCN2 20029323 343065834 /nfs/dbraw/zinc/06/58/34/343065834.db2.gz MMWGHXITWAALJO-ZETCQYMHSA-N 0 3 140.186 -0.072 50 0 biogenic ABAAHN CC[C@H](C)NC(=O)CN1CCNCC1 19976559 343066004 /nfs/dbraw/zinc/06/60/04/343066004.db2.gz LBYYAPDSZMMRDD-VIFPVBQESA-N 0 3 199.298 -0.194 50 0 in-vitro ABAAHN C[C@H](C(=O)NC1CC1)N1CCNCC1 19976869 343066022 /nfs/dbraw/zinc/06/60/22/343066022.db2.gz LNIKQZSKGDWGHM-MRVPVSSYSA-N 0 3 197.282 -0.441 50 0 ABAAHN CN(C)[C@@H](CN)c1cnn(C)c1 20075358 343067131 /nfs/dbraw/zinc/06/71/31/343067131.db2.gz IORQNLKFRABVIQ-QMMMGPOBSA-N 0 3 168.244 -0.019 50 0 in-vitro ABAAHN CN(C)[C@H](CN)c1cnn(C)c1 20075360 343067319 /nfs/dbraw/zinc/06/73/19/343067319.db2.gz IORQNLKFRABVIQ-MRVPVSSYSA-N 0 3 168.244 -0.019 50 0 in-vitro ABAAHN CN1CCN(C)[C@@H](CO)C1 20230985 343070001 /nfs/dbraw/zinc/07/00/01/343070001.db2.gz ZEHZRJZZIYNPKU-SSDOTTSWSA-N 0 3 144.218 -0.776 50 0 in-vitro ABAAHN Cc1nnc(N2CCNCC2)n1C 20270688 343070811 /nfs/dbraw/zinc/07/08/11/343070811.db2.gz SWVRJSMARRFTJE-UHFFFAOYSA-N 0 3 181.243 -0.467 50 0 ABAAHN Cc1nnc(N2CCNCC2)o1 20270612 343070978 /nfs/dbraw/zinc/07/09/78/343070978.db2.gz SKNLWDYBDCYYCX-UHFFFAOYSA-N 0 3 168.200 -0.212 50 0 ABAAHN CNC(=O)[C@H](C)N1CCNCC1 20385781 343072628 /nfs/dbraw/zinc/07/26/28/343072628.db2.gz IMQHIINHJPWESW-ZETCQYMHSA-N 0 3 171.244 -0.974 50 0 in-vitro ABAAHN CNC(=O)[C@@H](C)N1CCNCC1 20385776 343072797 /nfs/dbraw/zinc/07/27/97/343072797.db2.gz IMQHIINHJPWESW-SSDOTTSWSA-N 0 3 171.244 -0.974 50 0 in-vitro ABAAHN CN(CCN)[C@H]1CCS(=O)(=O)C1 20397714 343072959 /nfs/dbraw/zinc/07/29/59/343072959.db2.gz LGKDORJFTHQREJ-ZETCQYMHSA-N 0 3 192.284 -0.936 50 0 ABAAHN CN(C)CCN1CCOCC1 21299346 343075273 /nfs/dbraw/zinc/07/52/73/343075273.db2.gz PMHXGHYANBXRSZ-UHFFFAOYSA-N 0 3 158.245 -0.120 50 0 ABAAHN CNCC(=O)NCc1ccncc1 21812888 343075798 /nfs/dbraw/zinc/07/57/98/343075798.db2.gz MSFXVFZUVNCOBV-UHFFFAOYSA-N 0 3 179.223 -0.083 50 0 ABAAHN CC(C)[C@](C)(N)C(N)=O 21983229 343076881 /nfs/dbraw/zinc/07/68/81/343076881.db2.gz YCPQUHCGFDFLSI-LURJTMIESA-N 0 3 130.191 -0.155 50 0 in-vitro ABAAHN CN(C)[C@H]1COC[C@@H]1O 22002047 343077717 /nfs/dbraw/zinc/07/77/17/343077717.db2.gz AGZUJWAKYFHDAV-WDSKDSINSA-N 0 3 131.175 -0.692 50 0 ABAAHN CN(C)CCNC(N)=O 22174263 343080436 /nfs/dbraw/zinc/08/04/36/343080436.db2.gz HJBKBFDBNBYNDI-UHFFFAOYSA-N 0 3 131.179 -0.784 50 0 ABAAHN CN(C)CCN1CCN(C)CC1 22574477 343081815 /nfs/dbraw/zinc/08/18/15/343081815.db2.gz XFLSMWXCZBIXLV-UHFFFAOYSA-N 0 3 171.288 -0.205 50 0 in-vitro ABAAHN CN1CCN(CC(N)=S)CC1 23354511 343083289 /nfs/dbraw/zinc/08/32/89/343083289.db2.gz KAUKVYOVJQGSKW-UHFFFAOYSA-N 0 3 173.285 -0.480 50 0 in-vitro ABAAHN Cc1cc(=O)n(CCN)cn1 26420745 343087795 /nfs/dbraw/zinc/08/77/95/343087795.db2.gz NTUNUJOFFAFXTP-UHFFFAOYSA-N 0 3 153.185 -0.490 50 0 ABAAHN CN(C)[C@@H]1COC[C@H]1O 26894010 343090305 /nfs/dbraw/zinc/09/03/05/343090305.db2.gz AGZUJWAKYFHDAV-PHDIDXHHSA-N 0 3 131.175 -0.692 50 0 ABAAHN C[C@H](O)CN1CCN(C)CC1 32005836 343095297 /nfs/dbraw/zinc/09/52/97/343095297.db2.gz PCAFNJDUSMKKHJ-QMMMGPOBSA-N 0 3 158.245 -0.385 50 0 in-vitro ABAAHN CN1CC2CN(C)CC(C1)C2=O 32195815 343100515 /nfs/dbraw/zinc/10/05/15/343100515.db2.gz CWRKZBVVWVRVMS-UHFFFAOYSA-N 0 3 168.240 -0.321 50 0 ABAAHN CN1[C@H]2CC[C@@H]1CC(=O)NC2 32226512 343101496 /nfs/dbraw/zinc/10/14/96/343101496.db2.gz ZPLMTUXXQQUKDH-RQJHMYQMSA-N 0 3 154.213 -0.031 50 0 ABAAHN Cc1ccc(=O)n(CCN)n1 33420592 343104701 /nfs/dbraw/zinc/10/47/01/343104701.db2.gz COWPKEBMVDXJMB-UHFFFAOYSA-N 0 3 153.185 -0.490 50 0 ABAAHN CNC(=O)[C@@H](N)CCSC 34070143 343109536 /nfs/dbraw/zinc/10/95/36/343109536.db2.gz IRZOJKYRJZTMOW-YFKPBYRVSA-N 0 3 162.258 -0.187 50 0 in-vitro ABAAHN OC12CCN(CC1)C2 34075364 343109859 /nfs/dbraw/zinc/10/98/59/343109859.db2.gz DSNGLKATJGBVIX-UHFFFAOYSA-N 0 3 113.160 -0.173 50 0 ABAAHN CC[C@](C)(N)C(N)=O 34283540 343115805 /nfs/dbraw/zinc/11/58/05/343115805.db2.gz YLYOSYIKDVALRB-YFKPBYRVSA-N 0 3 116.164 -0.401 50 0 in-vitro ABAAHN Cc1nc2c(c(=O)[n-]1)C[NH2+]CC2 34135550 343111724 /nfs/dbraw/zinc/11/17/24/343111724.db2.gz RVZBURGBHNSVIF-UHFFFAOYSA-N 0 3 165.196 -0.276 50 0 in-vitro ABAAHN NC(=O)[C@H](O)[C@H](N)Cc1ccccc1 34174544 343112335 /nfs/dbraw/zinc/11/23/35/343112335.db2.gz JAYYJZZOYTVNHH-RKDXNWHRSA-N 0 3 194.234 -0.597 50 0 in-vitro ABAAHN NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1 34174543 343112349 /nfs/dbraw/zinc/11/23/49/343112349.db2.gz JAYYJZZOYTVNHH-DTWKUNHWSA-N 0 3 194.234 -0.597 50 0 in-vitro ABAAHN NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1 34174542 343112520 /nfs/dbraw/zinc/11/25/20/343112520.db2.gz JAYYJZZOYTVNHH-BDAKNGLRSA-N 0 3 194.234 -0.597 50 0 in-vitro ABAAHN C[C@]1(N)CCNC1=O 34244719 343114646 /nfs/dbraw/zinc/11/46/46/343114646.db2.gz ADCBCVDWUYMSGD-YFKPBYRVSA-N 0 3 114.148 -0.776 50 0 ABAAHN C[C@@]1(N)CCNC1=O 34244720 343114676 /nfs/dbraw/zinc/11/46/76/343114676.db2.gz ADCBCVDWUYMSGD-RXMQYKEDSA-N 0 3 114.148 -0.776 50 0 ABAAHN CC[C@@](C)(N)C(N)=O 34283541 343115730 /nfs/dbraw/zinc/11/57/30/343115730.db2.gz YLYOSYIKDVALRB-RXMQYKEDSA-N 0 3 116.164 -0.401 50 0 in-vitro ABAAHN CN1CCN(C[C@@H]2CNCCO2)CC1 34332153 343116656 /nfs/dbraw/zinc/11/66/56/343116656.db2.gz LVJJADOJEHOLEI-JTQLQIEISA-N 0 3 199.298 -0.778 50 0 in-vitro ABAAHN CN1CCC[C@H](N)C1=O 34425124 343118877 /nfs/dbraw/zinc/11/88/77/343118877.db2.gz PSQIHNMCKXPRQQ-YFKPBYRVSA-N 0 3 128.175 -0.434 50 0 in-vitro ABAAHN CC1(O)CNC1 34632695 343124055 /nfs/dbraw/zinc/12/40/55/343124055.db2.gz LDLAEUFQUOXALI-UHFFFAOYSA-N 0 3 87.122 -0.659 50 0 in-vitro ABAAHN C[C@H]1NC[C@@H]1O 34625760 343124160 /nfs/dbraw/zinc/12/41/60/343124160.db2.gz QIFJASJJDSEUFV-DMTCNVIQSA-N 0 3 87.122 -0.661 50 0 in-vitro ABAAHN CC(C)NC(=O)[C@H](N)CCC(N)=O 34770007 343125120 /nfs/dbraw/zinc/12/51/20/343125120.db2.gz ZHJYJFVPTMDSHW-ZCFIWIBFSA-N 0 3 187.243 -0.896 50 0 ABAAHN CC(C)NC(=O)[C@@H](N)CCC(N)=O 34770009 343125230 /nfs/dbraw/zinc/12/52/30/343125230.db2.gz ZHJYJFVPTMDSHW-LURJTMIESA-N 0 3 187.243 -0.896 50 0 ABAAHN C[C@H](CO)NCC(=O)NC(C)(C)C 35604369 343134292 /nfs/dbraw/zinc/13/42/92/343134292.db2.gz ZSKPPNNKKAMGEU-SSDOTTSWSA-N 0 3 188.271 -0.129 50 0 ABAAHN C[C@H](N)C(=O)NC(C)(C)CO 35605332 343134483 /nfs/dbraw/zinc/13/44/83/343134483.db2.gz RFQSRALUDVVSLW-YFKPBYRVSA-N 0 3 160.217 -0.779 50 0 ABAAHN CC(C)[C@@H](N)C(=O)NC(C)(C)CO 35605342 343134621 /nfs/dbraw/zinc/13/46/21/343134621.db2.gz FNZYGJNMAOCACX-SSDOTTSWSA-N 0 3 188.271 -0.143 50 0 ABAAHN CC(C)[C@H](N)C(=O)NC(C)(C)CO 35605338 343134827 /nfs/dbraw/zinc/13/48/27/343134827.db2.gz FNZYGJNMAOCACX-ZETCQYMHSA-N 0 3 188.271 -0.143 50 0 ABAAHN CN(Cc1ccncc1)C(=O)CN 36776837 343149965 /nfs/dbraw/zinc/14/99/65/343149965.db2.gz XRPROSVPWUUCLT-UHFFFAOYSA-N 0 3 179.223 -0.001 50 0 in-vitro ABAAHN CCCN[C@@H]1CC(=O)N(C)C1=O 36850533 343151174 /nfs/dbraw/zinc/15/11/74/343151174.db2.gz DLIUQBXEHKZQEP-ZCFIWIBFSA-N 0 3 170.212 -0.257 50 0 in-vitro ABAAHN CC[C@@H](N)C(=O)N[C@@H](C)COC 36871113 343151384 /nfs/dbraw/zinc/15/13/84/343151384.db2.gz DFGAHAFHVOEIRP-NKWVEPMBSA-N 0 3 174.244 -0.125 50 0 ABAAHN CC[C@H](N)C(=O)N(C)C 36871408 343151403 /nfs/dbraw/zinc/15/14/03/343151403.db2.gz WRVUTVMOKGGDME-YFKPBYRVSA-N 0 3 130.191 -0.188 50 0 ABAAHN CC[C@@H](N)C(=O)NCCOC 36871017 343151416 /nfs/dbraw/zinc/15/14/16/343151416.db2.gz MLSLRCUESVQPPY-ZCFIWIBFSA-N 0 3 160.217 -0.514 50 0 ABAAHN CC[C@H](N)C(=O)N1CCOCC1 36871000 343151434 /nfs/dbraw/zinc/15/14/34/343151434.db2.gz KCTSYDSISOQLMH-ZETCQYMHSA-N 0 3 172.228 -0.418 50 0 in-vitro ABAAHN CC[C@H](N)C(=O)N[C@H](C)COC 36871114 343151453 /nfs/dbraw/zinc/15/14/53/343151453.db2.gz DFGAHAFHVOEIRP-RQJHMYQMSA-N 0 3 174.244 -0.125 50 0 ABAAHN CC[C@H](N)C(=O)NCCOC 36871016 343151531 /nfs/dbraw/zinc/15/15/31/343151531.db2.gz MLSLRCUESVQPPY-LURJTMIESA-N 0 3 160.217 -0.514 50 0 ABAAHN CC[C@@H](N)C(=O)N(C)C 36871409 343151550 /nfs/dbraw/zinc/15/15/50/343151550.db2.gz WRVUTVMOKGGDME-RXMQYKEDSA-N 0 3 130.191 -0.188 50 0 ABAAHN CC[C@@H](N)C(=O)N1CCC(O)CC1 36871379 343151679 /nfs/dbraw/zinc/15/16/79/343151679.db2.gz RFVWKOBWXWXEQU-MRVPVSSYSA-N 0 3 186.255 -0.293 50 0 ABAAHN CC[C@@H](N)C(=O)N1CCOCC1 36871001 343151749 /nfs/dbraw/zinc/15/17/49/343151749.db2.gz KCTSYDSISOQLMH-SSDOTTSWSA-N 0 3 172.228 -0.418 50 0 in-vitro ABAAHN CC[C@H](N)C(=O)N[C@@H](C)COC 36871112 343151847 /nfs/dbraw/zinc/15/18/47/343151847.db2.gz DFGAHAFHVOEIRP-BQBZGAKWSA-N 0 3 174.244 -0.125 50 0 ABAAHN CCC[C@H](N)C(=O)NCCOC 36872582 343152331 /nfs/dbraw/zinc/15/23/31/343152331.db2.gz UMOSROLOTHOBJI-ZETCQYMHSA-N 0 3 174.244 -0.124 50 0 ABAAHN C[C@](N)(C(N)=O)C1CC1 37460078 343168695 /nfs/dbraw/zinc/16/86/95/343168695.db2.gz IHYLQMHKXVNHSH-ZCFIWIBFSA-N 0 3 128.175 -0.401 50 0 in-vitro ABAAHN CCC(N)(CC)C(N)=O 37460120 343168937 /nfs/dbraw/zinc/16/89/37/343168937.db2.gz CNLZYKYVAJKIEB-UHFFFAOYSA-N 0 3 130.191 -0.011 50 0 in-vitro ABAAHN CC(C)[C@H](N)C(=O)NCCO 37468769 343169894 /nfs/dbraw/zinc/16/98/94/343169894.db2.gz YGXOCCKTFXPKPQ-LURJTMIESA-N 0 3 160.217 -0.922 50 0 ABAAHN CN([C@@H]1CCCNC1)S(C)(=O)=O 37470053 343169927 /nfs/dbraw/zinc/16/99/27/343169927.db2.gz KTEJVLRMWVTLDB-SSDOTTSWSA-N 0 3 192.284 -0.370 50 0 in-vitro ABAAHN CC(C)[C@H](N)C(=O)NCCCO 37468703 343169980 /nfs/dbraw/zinc/16/99/80/343169980.db2.gz AFTRNHIQKJCDDE-ZETCQYMHSA-N 0 3 174.244 -0.532 50 0 ABAAHN CC(C)[C@@H](N)C(=O)NCCCO 37468705 343170112 /nfs/dbraw/zinc/17/01/12/343170112.db2.gz AFTRNHIQKJCDDE-SSDOTTSWSA-N 0 3 174.244 -0.532 50 0 ABAAHN CN([C@H]1CCCNC1)S(C)(=O)=O 37470054 343170130 /nfs/dbraw/zinc/17/01/30/343170130.db2.gz KTEJVLRMWVTLDB-ZETCQYMHSA-N 0 3 192.284 -0.370 50 0 in-vitro ABAAHN CN(CC(F)(F)F)C(=O)CN 37664894 343173556 /nfs/dbraw/zinc/17/35/56/343173556.db2.gz BPFYDKVLXKQPMD-UHFFFAOYSA-N 0 3 170.134 -0.034 50 0 in-vitro ABAAHN CN(CCO)C(=O)[C@@H]1CCCCN1 37809197 343178617 /nfs/dbraw/zinc/17/86/17/343178617.db2.gz DWFQBELGORSPSK-QMMMGPOBSA-N 0 3 186.255 -0.421 50 0 ABAAHN CC(C)[C@H](N)C(=O)N(C)CCO 37809202 343178703 /nfs/dbraw/zinc/17/87/03/343178703.db2.gz MOTBSQAIEQOAHR-ZETCQYMHSA-N 0 3 174.244 -0.580 50 0 ABAAHN C[C@H]1CCCN1C(=O)CN 37911981 343181184 /nfs/dbraw/zinc/18/11/84/343181184.db2.gz ADICZXSZCCYQBO-LURJTMIESA-N 0 3 142.202 -0.044 50 0 ABAAHN CCC1(O)CNC1 38526284 343188852 /nfs/dbraw/zinc/18/88/52/343188852.db2.gz RGUOUHAUMKCLCU-UHFFFAOYSA-N 0 3 101.149 -0.269 50 0 in-vitro ABAAHN C[C@H]1CCC[C@@]1(N)C(N)=O 39064121 343195425 /nfs/dbraw/zinc/19/54/25/343195425.db2.gz WEZBVNVIXKNKOT-FSPLSTOPSA-N 0 3 142.202 -0.011 50 0 in-vitro ABAAHN C[C@H]1CCN[C@H](C(N)=O)C1 39064138 343195435 /nfs/dbraw/zinc/19/54/35/343195435.db2.gz RIOBEGOHZRAHCD-WDSKDSINSA-N 0 3 142.202 -0.140 50 0 in-vitro ABAAHN C[C@H]1CCN[C@@H](C(N)=O)C1 39064142 343195481 /nfs/dbraw/zinc/19/54/81/343195481.db2.gz RIOBEGOHZRAHCD-NTSWFWBYSA-N 0 3 142.202 -0.140 50 0 in-vitro ABAAHN CNC(=O)CCN1CCN(C)CC1 39115093 343201027 /nfs/dbraw/zinc/20/10/27/343201027.db2.gz RWQWPMIHFMXJMN-UHFFFAOYSA-N 0 3 185.271 -0.630 50 0 ABAAHN CNC(=O)[C@H](N)Cc1c[nH]cn1 39133054 343203215 /nfs/dbraw/zinc/20/32/15/343203215.db2.gz BKNRTJJZMZGFEH-ZCFIWIBFSA-N 0 3 168.200 -0.975 50 0 in-vitro ABAAHN CNC(=O)[C@H](N)Cc1cnc[nH]1 39133054 343203217 /nfs/dbraw/zinc/20/32/17/343203217.db2.gz BKNRTJJZMZGFEH-ZCFIWIBFSA-N 0 3 168.200 -0.975 50 0 in-vitro ABAAHN CNC(=O)[C@@H](N)Cc1c[nH]cn1 39133055 343203464 /nfs/dbraw/zinc/20/34/64/343203464.db2.gz BKNRTJJZMZGFEH-LURJTMIESA-N 0 3 168.200 -0.975 50 0 in-vitro ABAAHN CNC(=O)[C@@H](N)Cc1cnc[nH]1 39133055 343203465 /nfs/dbraw/zinc/20/34/65/343203465.db2.gz BKNRTJJZMZGFEH-LURJTMIESA-N 0 3 168.200 -0.975 50 0 in-vitro ABAAHN CNCC(C)=O 39194332 343205987 /nfs/dbraw/zinc/20/59/87/343205987.db2.gz UNCPWMREXAOVOD-UHFFFAOYSA-N 0 3 87.122 -0.205 50 0 in-vitro ABAAHN Cc1n[nH]c(=O)c(CN)c1C 40290597 343216620 /nfs/dbraw/zinc/21/66/20/343216620.db2.gz YKEOPTYELDYICA-UHFFFAOYSA-N 0 3 153.185 -0.155 50 0 in-vitro ABAAHN CC1(N)COC1 40571748 343220059 /nfs/dbraw/zinc/22/00/59/343220059.db2.gz NQVWMPOQWBDSAI-UHFFFAOYSA-N 0 3 87.122 -0.266 50 0 in-vitro ABAAHN C[C@H](N)CS(C)(=O)=O 40543561 343220224 /nfs/dbraw/zinc/22/02/24/343220224.db2.gz NKJASCWYRCSSQE-BYPYZUCNSA-N 0 3 137.204 -0.622 50 0 in-vitro ABAAHN CNC(=O)C(C)(C)N 40912420 343223981 /nfs/dbraw/zinc/22/39/81/343223981.db2.gz HEZDWTXSXRFPEP-UHFFFAOYSA-N 0 3 116.164 -0.530 50 0 in-vitro ABAAHN CN(CCO)C(=O)C(C)(C)N 40923488 343223986 /nfs/dbraw/zinc/22/39/86/343223986.db2.gz VPLSZWATMRAGOZ-UHFFFAOYSA-N 0 3 160.217 -0.826 50 0 ABAAHN COC(=O)CNC(=O)C(C)(C)N 40922678 343224125 /nfs/dbraw/zinc/22/41/25/343224125.db2.gz XNQRKHDHRNKTFW-UHFFFAOYSA-N 0 3 174.200 -0.987 50 0 ABAAHN CC[S@@](=O)CCN 40954807 343224635 /nfs/dbraw/zinc/22/46/35/343224635.db2.gz IUMHWHARDIAQMZ-ZETCQYMHSA-N 0 3 121.205 -0.286 50 0 in-vitro ABAAHN CC[S@](=O)CCN 40954809 343224893 /nfs/dbraw/zinc/22/48/93/343224893.db2.gz IUMHWHARDIAQMZ-SSDOTTSWSA-N 0 3 121.205 -0.286 50 0 in-vitro ABAAHN C[C@H](N)c1nc[nH]n1 42041018 343237507 /nfs/dbraw/zinc/23/75/07/343237507.db2.gz IMLWJUNNDJGOPB-VKHMYHEASA-N 0 3 112.136 -0.176 50 0 in-vitro ABAAHN C[C@H](N)c1nnc[nH]1 42041018 343237508 /nfs/dbraw/zinc/23/75/08/343237508.db2.gz IMLWJUNNDJGOPB-VKHMYHEASA-N 0 3 112.136 -0.176 50 0 in-vitro ABAAHN C[C@H](C(=O)[O-])N1CCC([NH3+])CC1 42305000 343240031 /nfs/dbraw/zinc/24/00/31/343240031.db2.gz YJZXVJBQLDMQMN-ZCFIWIBFSA-N 0 3 172.228 -0.117 50 0 ABAAHN C[C@H](C(=O)[O-])[NH+]1CCC(N)CC1 42305000 343240033 /nfs/dbraw/zinc/24/00/33/343240033.db2.gz YJZXVJBQLDMQMN-ZCFIWIBFSA-N 0 3 172.228 -0.117 50 0 ABAAHN CNCCN1CCCS1(=O)=O 42410420 343241869 /nfs/dbraw/zinc/24/18/69/343241869.db2.gz LGIOLHULYAJXHH-UHFFFAOYSA-N 0 3 178.257 -0.759 50 0 in-vitro ABAAHN CCC(=O)OC1CNC1 42768939 343248927 /nfs/dbraw/zinc/24/89/27/343248927.db2.gz TZGHYXIOSCZIGJ-UHFFFAOYSA-N 0 3 129.159 -0.089 50 0 ABAAHN CC(C)[C@H](N)C(=O)NCC[C@@H](C)O 42783921 343249187 /nfs/dbraw/zinc/24/91/87/343249187.db2.gz PXSDMUGRAQOEBV-SFYZADRCSA-N 0 3 188.271 -0.143 50 0 ABAAHN CC(C)[C@H](N)C(=O)N1CC[C@@H](O)C1 42783697 343249204 /nfs/dbraw/zinc/24/92/04/343249204.db2.gz SNYWLGMXKDGXMA-SFYZADRCSA-N 0 3 186.255 -0.437 50 0 ABAAHN CC(C)[C@@H](N)C(=O)NCC[C@@H](C)O 42783922 343249304 /nfs/dbraw/zinc/24/93/04/343249304.db2.gz PXSDMUGRAQOEBV-HTQZYQBOSA-N 0 3 188.271 -0.143 50 0 ABAAHN CN(CC1CCOCC1)C(=O)CN 42783682 343249308 /nfs/dbraw/zinc/24/93/08/343249308.db2.gz BJMHIQLNACTJDF-UHFFFAOYSA-N 0 3 186.255 -0.170 50 0 ABAAHN CC(C)[C@H](N)C(=O)NCC[C@H](C)O 42783923 343249337 /nfs/dbraw/zinc/24/93/37/343249337.db2.gz PXSDMUGRAQOEBV-YUMQZZPRSA-N 0 3 188.271 -0.143 50 0 ABAAHN CC(C)[C@@H](N)C(=O)N1CC[C@@H](O)C1 42783698 343249343 /nfs/dbraw/zinc/24/93/43/343249343.db2.gz SNYWLGMXKDGXMA-HTQZYQBOSA-N 0 3 186.255 -0.437 50 0 ABAAHN C[C@H](N)C(=O)NCC[C@@H](C)O 42783916 343249364 /nfs/dbraw/zinc/24/93/64/343249364.db2.gz KHECNSGYRDUQTE-RITPCOANSA-N 0 3 160.217 -0.779 50 0 ABAAHN CC(C)[C@@H](N)C(=O)N1CC[C@H](O)C1 42783696 343249382 /nfs/dbraw/zinc/24/93/82/343249382.db2.gz SNYWLGMXKDGXMA-JGVFFNPUSA-N 0 3 186.255 -0.437 50 0 ABAAHN C[C@H](O)CCNC(=O)[C@@H](C)N 42783913 343249390 /nfs/dbraw/zinc/24/93/90/343249390.db2.gz KHECNSGYRDUQTE-NTSWFWBYSA-N 0 3 160.217 -0.779 50 0 ABAAHN CNCC(=O)NCC[C@@H](C)O 42783918 343249402 /nfs/dbraw/zinc/24/94/02/343249402.db2.gz UYJFXESGYRQDRG-ZCFIWIBFSA-N 0 3 160.217 -0.907 50 0 ABAAHN CC(C)[C@@H](N)C(=O)NCC[C@H](C)O 42783924 343249457 /nfs/dbraw/zinc/24/94/57/343249457.db2.gz PXSDMUGRAQOEBV-JGVFFNPUSA-N 0 3 188.271 -0.143 50 0 ABAAHN C[C@H](O)CCNC(=O)[C@H](C)N 42783915 343249459 /nfs/dbraw/zinc/24/94/59/343249459.db2.gz KHECNSGYRDUQTE-WDSKDSINSA-N 0 3 160.217 -0.779 50 0 ABAAHN CNCC(=O)NCC[C@H](C)O 42783917 343249507 /nfs/dbraw/zinc/24/95/07/343249507.db2.gz UYJFXESGYRQDRG-LURJTMIESA-N 0 3 160.217 -0.907 50 0 ABAAHN CNCC(=O)NCC1CCOCC1 42784073 343249764 /nfs/dbraw/zinc/24/97/64/343249764.db2.gz JLEMSUYQTJQOJK-UHFFFAOYSA-N 0 3 186.255 -0.251 50 0 ABAAHN C[C@H](N)C(=O)NCC1CCOCC1 42784071 343249777 /nfs/dbraw/zinc/24/97/77/343249777.db2.gz ONJSHHZUQWSCKZ-ZETCQYMHSA-N 0 3 186.255 -0.124 50 0 in-vitro ABAAHN C[C@H](O)CCNC(=O)C(C)(C)N 42783925 343249849 /nfs/dbraw/zinc/24/98/49/343249849.db2.gz RPOPDWSMNUATJC-LURJTMIESA-N 0 3 174.244 -0.389 50 0 ABAAHN Cc1nc([C@@H]2CNCCO2)n[nH]1 43705448 343259591 /nfs/dbraw/zinc/25/95/91/343259591.db2.gz VBDUKNRDDGJJLR-LURJTMIESA-N 0 3 168.200 -0.226 50 0 in-vitro ABAAHN Cc1nnc([C@@H]2CNCCO2)[nH]1 43705448 343259592 /nfs/dbraw/zinc/25/95/92/343259592.db2.gz VBDUKNRDDGJJLR-LURJTMIESA-N 0 3 168.200 -0.226 50 0 in-vitro ABAAHN Cc1nnc([C@@H]2C[NH2+]CCO2)[n-]1 43705448 343259593 /nfs/dbraw/zinc/25/95/93/343259593.db2.gz VBDUKNRDDGJJLR-LURJTMIESA-N 0 3 168.200 -0.226 50 0 in-vitro ABAAHN Cc1nc([C@H]2CNCCO2)n[nH]1 43705449 343259608 /nfs/dbraw/zinc/25/96/08/343259608.db2.gz VBDUKNRDDGJJLR-ZCFIWIBFSA-N 0 3 168.200 -0.226 50 0 in-vitro ABAAHN C[C@H](O)CNCc1cnc(N)nc1 46085434 343273200 /nfs/dbraw/zinc/27/32/00/343273200.db2.gz ADGLVWKHERYJAW-LURJTMIESA-N 0 3 182.227 -0.471 50 0 ABAAHN CCc1nc(CN)n[nH]1 48630928 343275271 /nfs/dbraw/zinc/27/52/71/343275271.db2.gz DSCMUEBXUWVBIT-UHFFFAOYSA-N 0 3 126.163 -0.174 50 0 ABAAHN CN(C)C1=NC2(CC[NH2+]CC2)C(=O)[N-]1 49584885 343275989 /nfs/dbraw/zinc/27/59/89/343275989.db2.gz UDKDUQIRQMLNLV-UHFFFAOYSA-N 0 3 196.254 -0.844 50 0 in-vitro ABAAHN C[C@H](N)C(=O)NCCN1CCCCC1 49575440 343276046 /nfs/dbraw/zinc/27/60/46/343276046.db2.gz ZQGMBDFNUBPXHP-VIFPVBQESA-N 0 3 199.298 -0.064 50 0 ABAAHN CC[C@H](O)Cn1cc(CN)nn1 50224449 343279577 /nfs/dbraw/zinc/27/95/77/343279577.db2.gz XQUJTHVQLNVLJV-ZETCQYMHSA-N 0 3 170.216 -0.492 50 0 ABAAHN CC[C@@H](O)Cn1cc(CN)nn1 50224450 343279590 /nfs/dbraw/zinc/27/95/90/343279590.db2.gz XQUJTHVQLNVLJV-SSDOTTSWSA-N 0 3 170.216 -0.492 50 0 ABAAHN CCn1cc(CN)nn1 50224545 343279655 /nfs/dbraw/zinc/27/96/55/343279655.db2.gz FWVYIRHCGIIZGY-UHFFFAOYSA-N 0 3 126.163 -0.243 50 0 ABAAHN CC[C@@H](N)CS(C)(=O)=O 52788754 343306917 /nfs/dbraw/zinc/30/69/17/343306917.db2.gz DFUAVGUDWFZKMJ-RXMQYKEDSA-N 0 3 151.231 -0.232 50 0 ABAAHN CC[C@H](N)CS(C)(=O)=O 52788753 343307004 /nfs/dbraw/zinc/30/70/04/343307004.db2.gz DFUAVGUDWFZKMJ-YFKPBYRVSA-N 0 3 151.231 -0.232 50 0 ABAAHN C[C@H](N)[C@H](C)S(C)(=O)=O 54930156 343331110 /nfs/dbraw/zinc/33/11/10/343331110.db2.gz JWUIFZAEERKLCA-WHFBIAKZSA-N 0 3 151.231 -0.233 50 0 in-vitro ABAAHN C[C@H](N)[C@@H](C)S(C)(=O)=O 54930154 343331202 /nfs/dbraw/zinc/33/12/02/343331202.db2.gz JWUIFZAEERKLCA-CRCLSJGQSA-N 0 3 151.231 -0.233 50 0 in-vitro ABAAHN NC[C@@H](F)CO 59448565 343345068 /nfs/dbraw/zinc/34/50/68/343345068.db2.gz DTXCSCJRPZOOAQ-GSVOUGTGSA-N 0 3 93.101 -0.725 50 0 ABAAHN C[C@H]1CNCCN1C(=O)CN(C)C 62567222 343376260 /nfs/dbraw/zinc/37/62/60/343376260.db2.gz AWPMCYBSXNATIJ-QMMMGPOBSA-N 0 3 185.271 -0.632 50 0 ABAAHN Cc1nnc(COC2CNC2)o1 62809748 343381028 /nfs/dbraw/zinc/38/10/28/343381028.db2.gz BMABLHRQZGJCSX-UHFFFAOYSA-N 0 3 169.184 -0.134 50 0 in-vitro ABAAHN CN(C)C(=O)COC1CNC1 62809903 343381141 /nfs/dbraw/zinc/38/11/41/343381141.db2.gz POCCZNLPYRVEOU-UHFFFAOYSA-N 0 3 158.201 -0.937 50 0 in-vitro ABAAHN CCn1nc2c(cc1=O)CNCC2 63169716 343403392 /nfs/dbraw/zinc/40/33/92/343403392.db2.gz WKALQUHVLZFALJ-UHFFFAOYSA-N 0 3 179.223 -0.091 50 0 ABAAHN CN1CC[C@H]1CO 66055229 343408988 /nfs/dbraw/zinc/40/89/88/343408988.db2.gz ODRFPWJCWBQAJR-YFKPBYRVSA-N 0 3 101.149 -0.317 50 0 in-vitro ABAAHN CC1=N[C@@]2(CCCNC2)C(=O)N1 64032745 343406936 /nfs/dbraw/zinc/40/69/36/343406936.db2.gz NORAYLSGRGBVOP-MRVPVSSYSA-N 0 3 167.212 -0.343 50 0 in-vitro ABAAHN CC1=N[C@]2(CCCNC2)C(=O)N1 64032747 343406982 /nfs/dbraw/zinc/40/69/82/343406982.db2.gz NORAYLSGRGBVOP-QMMMGPOBSA-N 0 3 167.212 -0.343 50 0 in-vitro ABAAHN CC(C)NC(=O)CN[C@@H](C)CCO 65386224 343408435 /nfs/dbraw/zinc/40/84/35/343408435.db2.gz VMZYZECKJXGCBF-QMMMGPOBSA-N 0 3 188.271 -0.129 50 0 ABAAHN CC(C)NC(=O)CN[C@H](C)CCO 65386226 343408509 /nfs/dbraw/zinc/40/85/09/343408509.db2.gz VMZYZECKJXGCBF-MRVPVSSYSA-N 0 3 188.271 -0.129 50 0 ABAAHN Cc1cc(C(=N)N)nc(N)n1 66322735 343409839 /nfs/dbraw/zinc/40/98/39/343409839.db2.gz PJTUSHBFDALGNT-UHFFFAOYSA-N 0 3 151.173 -0.349 50 0 ABAAHN CN[C@@H]1CCCS(=O)(=O)C1 68939217 343415548 /nfs/dbraw/zinc/41/55/48/343415548.db2.gz RPLRJEFUMDPMSZ-ZCFIWIBFSA-N 0 3 163.242 -0.217 50 0 ABAAHN CC1(C)C[C@](N)(C(N)=O)CCO1 69542863 343425879 /nfs/dbraw/zinc/42/58/79/343425879.db2.gz KYQOQARDCCCKKI-QMMMGPOBSA-N 0 3 172.228 -0.242 50 0 ABAAHN CNc1cnc(CN)cn1 70581347 343495068 /nfs/dbraw/zinc/49/50/68/343495068.db2.gz PQUGECJRMVLHHJ-UHFFFAOYSA-N 0 3 138.174 -0.023 50 0 ABAAHN Cc1nc(C)n(C[C@H]2CNCCO2)n1 70621385 343504775 /nfs/dbraw/zinc/50/47/75/343504775.db2.gz JNAPIHNRFOUMDY-SECBINFHSA-N 0 3 196.254 -0.117 50 0 in-vitro ABAAHN Cc1nc(C)n(C[C@@H]2CNCCO2)n1 70621384 343504787 /nfs/dbraw/zinc/50/47/87/343504787.db2.gz JNAPIHNRFOUMDY-VIFPVBQESA-N 0 3 196.254 -0.117 50 0 in-vitro ABAAHN CN(C)CCNC(=O)c1cc(N)n[nH]1 70646790 343517493 /nfs/dbraw/zinc/51/74/93/343517493.db2.gz HBGHMRGQYYMKQI-UHFFFAOYSA-N 0 3 197.242 -0.717 50 0 in-vitro ABAAHN CN1CCC[C@H](N2CCNCC2=O)C1 70937174 343542414 /nfs/dbraw/zinc/54/24/14/343542414.db2.gz GGZFLIJWXWNYSR-VIFPVBQESA-N 0 3 197.282 -0.488 50 0 in-vitro ABAAHN Cc1cc(N2CC[C@@H](N)C2=O)n(C)n1 71790379 343558682 /nfs/dbraw/zinc/55/86/82/343558682.db2.gz YNJIRSBZSLQZNX-SSDOTTSWSA-N 0 3 194.238 -0.207 50 0 in-vitro ABAAHN C[C@H]1C[C@@H](N)C(=O)N1c1cnn(C)c1 71790746 343558861 /nfs/dbraw/zinc/55/88/61/343558861.db2.gz LPSKUALHJMUVSH-POYBYMJQSA-N 0 3 194.238 -0.127 50 0 in-vitro ABAAHN C[C@H]1C[C@H](N)C(=O)N1c1cnn(C)c1 71790744 343558978 /nfs/dbraw/zinc/55/89/78/343558978.db2.gz LPSKUALHJMUVSH-XPUUQOCRSA-N 0 3 194.238 -0.127 50 0 in-vitro ABAAHN Cc1cc(N2CC[C@H](N)C2=O)n(C)n1 71790378 343559007 /nfs/dbraw/zinc/55/90/07/343559007.db2.gz YNJIRSBZSLQZNX-ZETCQYMHSA-N 0 3 194.238 -0.207 50 0 in-vitro ABAAHN C[C@H](O)C1CN(C)C1 72193729 343560578 /nfs/dbraw/zinc/56/05/78/343560578.db2.gz MCGGNCUHFFNTAE-YFKPBYRVSA-N 0 3 115.176 -0.071 50 0 ABAAHN Cc1noc(CCNC(=O)[C@H](C)N)n1 72206580 343561830 /nfs/dbraw/zinc/56/18/30/343561830.db2.gz RXVYAJJTCNUHBL-YFKPBYRVSA-N 0 3 198.226 -0.616 50 0 ABAAHN Cc1noc(CCNC(=O)[C@@H](C)N)n1 72206579 343561840 /nfs/dbraw/zinc/56/18/40/343561840.db2.gz RXVYAJJTCNUHBL-RXMQYKEDSA-N 0 3 198.226 -0.616 50 0 ABAAHN Cc1cc(CN)c(=O)[nH]n1 72207294 343562087 /nfs/dbraw/zinc/56/20/87/343562087.db2.gz RUDUECHLUUQPFH-UHFFFAOYSA-N 0 3 139.158 -0.051 50 0 ABAAHN CC(C)c1noc(CNC(=O)CN)n1 72220467 343564847 /nfs/dbraw/zinc/56/48/47/343564847.db2.gz PODVRSOZAKWEPO-UHFFFAOYSA-N 0 3 198.226 -0.232 50 0 ABAAHN CC(C)N1CCN[C@H](C(N)=O)C1 72343358 343568907 /nfs/dbraw/zinc/56/89/07/343568907.db2.gz STTDMMKQXDAKRS-ZETCQYMHSA-N 0 3 171.244 -0.846 50 0 ABAAHN CNC(=O)[C@@H]1CN(C(C)C)CCN1 72343366 343568932 /nfs/dbraw/zinc/56/89/32/343568932.db2.gz CSUBHJXXBMFMGG-QMMMGPOBSA-N 0 3 185.271 -0.585 50 0 ABAAHN CC(C)N1CCN[C@@H](C(N)=O)C1 72343359 343569074 /nfs/dbraw/zinc/56/90/74/343569074.db2.gz STTDMMKQXDAKRS-SSDOTTSWSA-N 0 3 171.244 -0.846 50 0 ABAAHN CNC(=O)[C@H]1CN(C(C)C)CCN1 72343367 343569282 /nfs/dbraw/zinc/56/92/82/343569282.db2.gz CSUBHJXXBMFMGG-MRVPVSSYSA-N 0 3 185.271 -0.585 50 0 ABAAHN CNC(=O)[C@@H]1CNCCN1C(C)C 72343383 343569671 /nfs/dbraw/zinc/56/96/71/343569671.db2.gz NZZXNUFJZJVDSK-QMMMGPOBSA-N 0 3 185.271 -0.585 50 0 in-vitro ABAAHN CN(C)C(=O)[C@H]1CNCCOC1 72344459 343569800 /nfs/dbraw/zinc/56/98/00/343569800.db2.gz BJIHIPDTTHLJFL-ZETCQYMHSA-N 0 3 172.228 -0.689 50 0 ABAAHN CN(C)C(=O)[C@@H]1CNCCOC1 72344458 343569992 /nfs/dbraw/zinc/56/99/92/343569992.db2.gz BJIHIPDTTHLJFL-SSDOTTSWSA-N 0 3 172.228 -0.689 50 0 ABAAHN CNC(=O)[C@H]1CNCCN1C(C)C 72343382 343569999 /nfs/dbraw/zinc/56/99/99/343569999.db2.gz NZZXNUFJZJVDSK-MRVPVSSYSA-N 0 3 185.271 -0.585 50 0 in-vitro ABAAHN CNCCN(C)S(C)(=O)=O 76579923 343579423 /nfs/dbraw/zinc/57/94/23/343579423.db2.gz VWRFJMAUDZERIU-UHFFFAOYSA-N 0 3 166.246 -0.903 50 0 in-vitro ABAAHN CNC1(C)COC1 76570063 343579388 /nfs/dbraw/zinc/57/93/88/343579388.db2.gz XAEZCKXASAEYST-UHFFFAOYSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN Cc1nn[nH]c1CN 76570214 343579599 /nfs/dbraw/zinc/57/95/99/343579599.db2.gz AIYYCTFJYZYMFZ-UHFFFAOYSA-N 0 3 112.136 -0.428 50 0 ABAAHN CN1CC[C@H]2OCCN[C@@H]2C1 76591806 343579873 /nfs/dbraw/zinc/57/98/73/343579873.db2.gz YYCQWPUGLXCXGU-HTQZYQBOSA-N 0 3 156.229 -0.321 50 0 in-vitro ABAAHN CN1CC[C@@H]2OCCN[C@@H]2C1 76591809 343579900 /nfs/dbraw/zinc/57/99/00/343579900.db2.gz YYCQWPUGLXCXGU-SFYZADRCSA-N 0 3 156.229 -0.321 50 0 in-vitro ABAAHN CC[C@H](N)[C@H](O)C(=O)NC1CC1 77024717 343580141 /nfs/dbraw/zinc/58/01/41/343580141.db2.gz MRHTZUDWGVAHKD-BQBZGAKWSA-N 0 3 172.228 -0.637 50 0 ABAAHN CC[C@H](N)[C@@H](O)C(=O)NC1CC1 77024721 343580589 /nfs/dbraw/zinc/58/05/89/343580589.db2.gz MRHTZUDWGVAHKD-NKWVEPMBSA-N 0 3 172.228 -0.637 50 0 ABAAHN C[C@H]1CO[C@H](CO)CN1 78210742 343582117 /nfs/dbraw/zinc/58/21/17/343582117.db2.gz LXFMWDJIAVDCQU-WDSKDSINSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN C[C@H]1CO[C@@H](CO)CN1 78210744 343582188 /nfs/dbraw/zinc/58/21/88/343582188.db2.gz LXFMWDJIAVDCQU-NTSWFWBYSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN CC[C@@H](N)[C@H](O)C(=O)OC 78725161 343584524 /nfs/dbraw/zinc/58/45/24/343584524.db2.gz BZNIMDHIKBZQDA-UHNVWZDZSA-N 0 3 147.174 -0.742 50 0 in-vitro ABAAHN CC[C@H](N)[C@@H](O)C(=O)OC 78725164 343584572 /nfs/dbraw/zinc/58/45/72/343584572.db2.gz BZNIMDHIKBZQDA-CRCLSJGQSA-N 0 3 147.174 -0.742 50 0 in-vitro ABAAHN CC[C@H](N)[C@H](O)C(=O)OC 78725158 343584642 /nfs/dbraw/zinc/58/46/42/343584642.db2.gz BZNIMDHIKBZQDA-WHFBIAKZSA-N 0 3 147.174 -0.742 50 0 in-vitro ABAAHN CC[C@@H](N)[C@@H](O)C(=O)OC 78725167 343584663 /nfs/dbraw/zinc/58/46/63/343584663.db2.gz BZNIMDHIKBZQDA-RFZPGFLSSA-N 0 3 147.174 -0.742 50 0 in-vitro ABAAHN C#CC[C@@H]1CNCCO1 78973151 343585653 /nfs/dbraw/zinc/58/56/53/343585653.db2.gz YSUGXZCAWFPDAM-SSDOTTSWSA-N 0 3 125.171 -0.002 50 0 ABAAHN C#CC[C@H]1CNCCO1 78973156 343585682 /nfs/dbraw/zinc/58/56/82/343585682.db2.gz YSUGXZCAWFPDAM-ZETCQYMHSA-N 0 3 125.171 -0.002 50 0 ABAAHN CN1CCNC[C@@H]1c1nccn1C 82396313 343600803 /nfs/dbraw/zinc/60/08/03/343600803.db2.gz URRMNNLXTWOKOR-MRVPVSSYSA-N 0 3 180.255 -0.004 50 0 in-vitro ABAAHN CN1CC[C@@]2(CNCCO2)C1 82406240 343601715 /nfs/dbraw/zinc/60/17/15/343601715.db2.gz IRLNDDLUYKWEHC-MRVPVSSYSA-N 0 3 156.229 -0.320 50 0 ABAAHN CN1CC[C@]2(CNCCO2)C1 82406239 343602001 /nfs/dbraw/zinc/60/20/01/343602001.db2.gz IRLNDDLUYKWEHC-QMMMGPOBSA-N 0 3 156.229 -0.320 50 0 ABAAHN CN1C[C@H]2NCCO[C@@H]2C1 82409633 343602324 /nfs/dbraw/zinc/60/23/24/343602324.db2.gz HBQXTZXLQBSTCJ-RNFRBKRXSA-N 0 3 142.202 -0.711 50 0 ABAAHN CN1C[C@@H]2NCCO[C@@H]2C1 82413757 343603145 /nfs/dbraw/zinc/60/31/45/343603145.db2.gz HBQXTZXLQBSTCJ-NKWVEPMBSA-N 0 3 142.202 -0.711 50 0 ABAAHN CCC(=O)N1CC(N)C1 82590339 343607524 /nfs/dbraw/zinc/60/75/24/343607524.db2.gz OVAULDKLSSUUJZ-UHFFFAOYSA-N 0 3 128.175 -0.434 50 0 ABAAHN Cc1nc(N2CCNCC2)no1 82853701 343614046 /nfs/dbraw/zinc/61/40/46/343614046.db2.gz RGGSNFVJBZMGMM-UHFFFAOYSA-N 0 3 168.200 -0.212 50 0 ABAAHN CC[C@@](N)(C(N)=O)C1CC1 83057584 343616851 /nfs/dbraw/zinc/61/68/51/343616851.db2.gz QADJXJFEOKHZLU-ZETCQYMHSA-N 0 3 142.202 -0.011 50 0 in-vitro ABAAHN CN(C)C[C@@H]1COCCN1 83141828 343617168 /nfs/dbraw/zinc/61/71/68/343617168.db2.gz BJCCGQRWHQSBLQ-SSDOTTSWSA-N 0 3 144.218 -0.464 50 0 in-vitro ABAAHN CN(C)C[C@H]1COCCN1 83141829 343617478 /nfs/dbraw/zinc/61/74/78/343617478.db2.gz BJCCGQRWHQSBLQ-ZETCQYMHSA-N 0 3 144.218 -0.464 50 0 in-vitro ABAAHN Cn1ccc(C(=N)N)n1 83571371 343621623 /nfs/dbraw/zinc/62/16/23/343621623.db2.gz FLHVBPGXNFCQSG-UHFFFAOYSA-N 0 3 124.147 -0.296 50 0 ABAAHN Cc1nc(N)cc(NCCO)n1 83823559 343624557 /nfs/dbraw/zinc/62/45/57/343624557.db2.gz XGKJKBGIZBRYNM-UHFFFAOYSA-N 0 3 168.200 -0.229 50 0 ABAAHN Cn1ncc2c(=O)[n-]c(C[NH3+])nc21 84253465 343633132 /nfs/dbraw/zinc/63/31/32/343633132.db2.gz UTZKRUPPJWPUIH-UHFFFAOYSA-N 0 3 179.183 -0.885 50 0 ABAAHN CCn1cnc2c(c1=O)CCNC2 84249244 343633251 /nfs/dbraw/zinc/63/32/51/343633251.db2.gz WOPBCXIYUHGIAN-UHFFFAOYSA-N 0 3 179.223 -0.091 50 0 ABAAHN C[C@@H]1CN(C)C(=O)CCN1 84426318 343636262 /nfs/dbraw/zinc/63/62/62/343636262.db2.gz GMUFZZGGECBECZ-ZCFIWIBFSA-N 0 3 142.202 -0.173 50 0 ABAAHN C[C@H]1CN(C)C(=O)CCN1 84426319 343636365 /nfs/dbraw/zinc/63/63/65/343636365.db2.gz GMUFZZGGECBECZ-LURJTMIESA-N 0 3 142.202 -0.173 50 0 ABAAHN C[C@H]1CNCC[S@](=O)C1 85339743 343642087 /nfs/dbraw/zinc/64/20/87/343642087.db2.gz CCWAFGCTNZKBQD-IMTBSYHQSA-N 0 3 147.243 -0.026 50 0 in-vitro ABAAHN NCCS(=O)(=O)CC(F)(F)F 88062175 343667298 /nfs/dbraw/zinc/66/72/98/343667298.db2.gz LCAFKXUREMWCMM-UHFFFAOYSA-N 0 3 191.174 -0.078 50 0 ABAAHN C[C@H]1CCNC(=O)[C@H]1N 88189527 343668798 /nfs/dbraw/zinc/66/87/98/343668798.db2.gz ZAQYUOIFZOBOKR-WHFBIAKZSA-N 0 3 128.175 -0.530 50 0 in-vitro ABAAHN C[C@H]1CCNC(=O)[C@@H]1N 88189525 343668848 /nfs/dbraw/zinc/66/88/48/343668848.db2.gz ZAQYUOIFZOBOKR-CRCLSJGQSA-N 0 3 128.175 -0.530 50 0 in-vitro ABAAHN C[C@]1(CO)COCCN1 88189629 343668941 /nfs/dbraw/zinc/66/89/41/343668941.db2.gz SSORWURPGGJYEL-LURJTMIESA-N 0 3 131.175 -0.643 50 0 in-vitro ABAAHN C[C@@]1(CO)COCCN1 88189630 343669028 /nfs/dbraw/zinc/66/90/28/343669028.db2.gz SSORWURPGGJYEL-ZCFIWIBFSA-N 0 3 131.175 -0.643 50 0 in-vitro ABAAHN CC1(C)CNC[C@@H](CO)O1 91692675 343677993 /nfs/dbraw/zinc/67/79/93/343677993.db2.gz UIJHJZKEAMDADZ-LURJTMIESA-N 0 3 145.202 -0.254 50 0 in-vitro ABAAHN CC1(C)CNC[C@H](CO)O1 91692671 343678035 /nfs/dbraw/zinc/67/80/35/343678035.db2.gz UIJHJZKEAMDADZ-ZCFIWIBFSA-N 0 3 145.202 -0.254 50 0 in-vitro ABAAHN C[C@H](O)CCON1CCNCC1 95496154 343683622 /nfs/dbraw/zinc/68/36/22/343683622.db2.gz UEVYSDYPGREFGP-QMMMGPOBSA-N 0 3 174.244 -0.406 50 0 ABAAHN C[N@H+](CC(=O)[O-])C1CCNCC1 95470184 343683834 /nfs/dbraw/zinc/68/38/34/343683834.db2.gz OXRSIRFWLGEGHU-UHFFFAOYSA-N 0 3 172.228 -0.245 50 0 in-vitro ABAAHN C[N@@H+](CC(=O)[O-])C1CCNCC1 95470184 343683836 /nfs/dbraw/zinc/68/38/36/343683836.db2.gz OXRSIRFWLGEGHU-UHFFFAOYSA-N 0 3 172.228 -0.245 50 0 in-vitro ABAAHN CN(CC(=O)[O-])C1CC[NH2+]CC1 95470184 343683838 /nfs/dbraw/zinc/68/38/38/343683838.db2.gz OXRSIRFWLGEGHU-UHFFFAOYSA-N 0 3 172.228 -0.245 50 0 in-vitro ABAAHN CNCC1(F)COC1 95630839 343684958 /nfs/dbraw/zinc/68/49/58/343684958.db2.gz ROICACOSFXBKRY-UHFFFAOYSA-N 0 3 119.139 -0.056 50 0 ABAAHN C[C@H](O)C[C@@H]1COCCN1 95829700 343687970 /nfs/dbraw/zinc/68/79/70/343687970.db2.gz BPHMQGAVIVAZMP-NKWVEPMBSA-N 0 3 145.202 -0.254 50 0 in-vitro ABAAHN C[C@H](O)C[C@H]1COCCN1 95829702 343687977 /nfs/dbraw/zinc/68/79/77/343687977.db2.gz BPHMQGAVIVAZMP-BQBZGAKWSA-N 0 3 145.202 -0.254 50 0 in-vitro ABAAHN Cc1nc(N2CCNCC2)n[nH]1 96034439 343694252 /nfs/dbraw/zinc/69/42/52/343694252.db2.gz QLPGXJQFIIUZBP-UHFFFAOYSA-N 0 3 167.216 -0.477 50 0 in-vitro ABAAHN C[C@H]1CNC[C@H](CO)O1 96034490 343694569 /nfs/dbraw/zinc/69/45/69/343694569.db2.gz RLUNMFUEXOEXSZ-NTSWFWBYSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN C[C@H]1CNC[C@@H](CO)O1 96034492 343694595 /nfs/dbraw/zinc/69/45/95/343694595.db2.gz RLUNMFUEXOEXSZ-WDSKDSINSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN CNC(=O)C1=CCCN(C)C1 96436055 343696694 /nfs/dbraw/zinc/69/66/94/343696694.db2.gz KQXPPYPPYYIWRC-UHFFFAOYSA-N 0 3 154.213 -0.006 50 0 biogenic ABAAHN CN1CC[C@@H]1CO 98091376 343704868 /nfs/dbraw/zinc/70/48/68/343704868.db2.gz ODRFPWJCWBQAJR-RXMQYKEDSA-N 0 3 101.149 -0.317 50 0 ABAAHN Cc1cc(O)c2nncn2n1 100208483 343712727 /nfs/dbraw/zinc/71/27/27/343712727.db2.gz VVQUAWREPHCLDH-UHFFFAOYSA-N 0 3 150.141 -0.274 50 0 in-vitro ABAAHN Oc1c2c(nn3cnnc13)CCC2 100236271 343713541 /nfs/dbraw/zinc/71/35/41/343713541.db2.gz KDHXRZNCXNZASM-UHFFFAOYSA-N 0 3 176.179 -0.094 50 0 ABAAHN C[C@@]1(N)CCCNC1=O 104563797 343732928 /nfs/dbraw/zinc/73/29/28/343732928.db2.gz ZGVJSCUBUTWDFS-ZCFIWIBFSA-N 0 3 128.175 -0.386 50 0 ABAAHN C[C@H]1CC[C@@H](N)C(=O)N1 104597648 343733455 /nfs/dbraw/zinc/73/34/55/343733455.db2.gz DBJYIUVEEKMLRK-CRCLSJGQSA-N 0 3 128.175 -0.388 50 0 in-vitro ABAAHN C[C@H]1CC[C@H](N)C(=O)N1 104597644 343733564 /nfs/dbraw/zinc/73/35/64/343733564.db2.gz DBJYIUVEEKMLRK-WHFBIAKZSA-N 0 3 128.175 -0.388 50 0 in-vitro ABAAHN CC12OCC(N)(CO1)CO2 104650010 343734483 /nfs/dbraw/zinc/73/44/83/343734483.db2.gz RWYSGSZSILQOIT-UHFFFAOYSA-N 0 3 145.158 -0.565 50 0 in-vitro ABAAHN CN1Cc2c([nH]c(=O)[nH]c2=O)C1(C)C 107272900 343748406 /nfs/dbraw/zinc/74/84/06/343748406.db2.gz BQAACFDVIUKGAH-UHFFFAOYSA-N 0 3 195.222 -0.256 50 0 ABAAHN CCC[C@H](NC(=O)[C@H](C)N)C(N)=O 108260693 343750441 /nfs/dbraw/zinc/75/04/41/343750441.db2.gz IDRDPRCHSIGJPZ-WDSKDSINSA-N 0 3 187.243 -0.896 50 0 ABAAHN CN1CCN(C)[C@H](CCO)C1 108284397 343751224 /nfs/dbraw/zinc/75/12/24/343751224.db2.gz FTAKTLKJGDISLE-MRVPVSSYSA-N 0 3 158.245 -0.385 50 0 ABAAHN CC1CN(CCO)C1 108279875 343751285 /nfs/dbraw/zinc/75/12/85/343751285.db2.gz SFJRKKNRTXBFRN-UHFFFAOYSA-N 0 3 115.176 -0.070 50 0 ABAAHN CS(=O)(=O)c1cc(CN)ccn1 114108326 343761482 /nfs/dbraw/zinc/76/14/82/343761482.db2.gz JDXXHVSRKHJAQD-UHFFFAOYSA-N 0 3 186.236 -0.056 50 0 ABAAHN CC1(N)CS(=O)(=O)C1 114734828 343764356 /nfs/dbraw/zinc/76/43/56/343764356.db2.gz PMKPNGBRDFIFNX-UHFFFAOYSA-N 0 3 135.188 -0.868 50 0 ABAAHN CN1CCN(C)[C@@H](CCO)C1 115428964 343766543 /nfs/dbraw/zinc/76/65/43/343766543.db2.gz FTAKTLKJGDISLE-QMMMGPOBSA-N 0 3 158.245 -0.385 50 0 ABAAHN C[C@H](N)c1cnnn1C 128314590 343828933 /nfs/dbraw/zinc/82/89/33/343828933.db2.gz AERFFVLJKPEURK-BYPYZUCNSA-N 0 3 126.163 -0.165 50 0 ABAAHN C[C@H](N)C(=O)NCCF 149647479 344068879 /nfs/dbraw/zinc/06/88/79/344068879.db2.gz ZSGXAUORGBEYFK-BYPYZUCNSA-N 0 3 134.154 -0.581 50 0 in-vitro ABAAHN CCc1nnc([C@@H]2C[C@@H](O)CN2)[nH]1 163692583 344226729 /nfs/dbraw/zinc/22/67/29/344226729.db2.gz KDWYHOJZSJBTDA-RITPCOANSA-N 0 3 182.227 -0.238 50 0 ABAAHN CCc1nnc([C@@H]2C[C@@H](O)C[NH2+]2)[n-]1 163692583 344226731 /nfs/dbraw/zinc/22/67/31/344226731.db2.gz KDWYHOJZSJBTDA-RITPCOANSA-N 0 3 182.227 -0.238 50 0 ABAAHN NCC(=O)N1CCCO1 164259580 344240035 /nfs/dbraw/zinc/24/00/35/344240035.db2.gz NRDFNXRMQZOSLW-UHFFFAOYSA-N 0 3 130.147 -0.891 50 0 ABAAHN N[C@H]1CCN(c2ncc[nH]c2=O)C1 165505591 344265526 /nfs/dbraw/zinc/26/55/26/344265526.db2.gz VMJCDHRUHCFCCP-LURJTMIESA-N 0 3 180.211 -0.693 50 0 ABAAHN N[C@@H]1CCN(c2ncc[nH]c2=O)C1 165505721 344265646 /nfs/dbraw/zinc/26/56/46/344265646.db2.gz VMJCDHRUHCFCCP-ZCFIWIBFSA-N 0 3 180.211 -0.693 50 0 ABAAHN [NH3+][C@@H]1CCN(c2cc(=O)[n-]cn2)C1 166024673 344273725 /nfs/dbraw/zinc/27/37/25/344273725.db2.gz IGVQUCRVYSZDQL-ZCFIWIBFSA-N 0 3 180.211 -0.693 50 0 ABAAHN c1cn(C[C@H]2CNCCO2)nn1 166177550 344275879 /nfs/dbraw/zinc/27/58/79/344275879.db2.gz OQVKNUFHZYWIPE-SSDOTTSWSA-N 0 3 168.200 -0.734 50 0 ABAAHN c1cn(C[C@@H]2CNCCO2)nn1 166177426 344275929 /nfs/dbraw/zinc/27/59/29/344275929.db2.gz OQVKNUFHZYWIPE-ZETCQYMHSA-N 0 3 168.200 -0.734 50 0 ABAAHN CC(=O)N1CCC2(CC1)CNCCO2 167402378 344304350 /nfs/dbraw/zinc/30/43/50/344304350.db2.gz OLGXZIUPCRFNNO-UHFFFAOYSA-N 0 3 198.266 -0.013 50 0 ABAAHN CS(=O)(=O)/C=C/CN 196263294 344356385 /nfs/dbraw/zinc/35/63/85/344356385.db2.gz ZBUVYEASDWDBHG-DUXPYHPUSA-N 0 3 135.188 -0.497 50 0 ABAAHN Cc1noc([C@H]2CNCCN2C)n1 201917365 344366199 /nfs/dbraw/zinc/36/61/99/344366199.db2.gz QCKHOKPTNJHFEH-SSDOTTSWSA-N 0 3 182.227 -0.046 50 0 ABAAHN C[C@H]1CC[C@@H](N)CS1(=O)=O 202834109 344367634 /nfs/dbraw/zinc/36/76/34/344367634.db2.gz HPJWOPXIVHCKHO-NTSWFWBYSA-N 0 3 163.242 -0.089 50 0 ABAAHN C[C@@H]1CC[C@@H](N)CS1(=O)=O 202834090 344367725 /nfs/dbraw/zinc/36/77/25/344367725.db2.gz HPJWOPXIVHCKHO-PHDIDXHHSA-N 0 3 163.242 -0.089 50 0 ABAAHN C[C@@H]1CC[C@H](N)CS1(=O)=O 202834053 344367746 /nfs/dbraw/zinc/36/77/46/344367746.db2.gz HPJWOPXIVHCKHO-RITPCOANSA-N 0 3 163.242 -0.089 50 0 ABAAHN CC(C)(O)[C@H]1COCCN1 211301175 344377390 /nfs/dbraw/zinc/37/73/90/344377390.db2.gz YVDRXWWGPUDHIF-ZCFIWIBFSA-N 0 3 145.202 -0.254 50 0 ABAAHN CC(C)(O)[C@@H]1CNCCO1 211300310 344377436 /nfs/dbraw/zinc/37/74/36/344377436.db2.gz NUHBKQNFFDEPAP-LURJTMIESA-N 0 3 145.202 -0.254 50 0 ABAAHN CC(C)(O)[C@H]1CNCCO1 211300361 344377533 /nfs/dbraw/zinc/37/75/33/344377533.db2.gz NUHBKQNFFDEPAP-ZCFIWIBFSA-N 0 3 145.202 -0.254 50 0 ABAAHN CC(C)(O)[C@@H]1COCCN1 211301121 344377618 /nfs/dbraw/zinc/37/76/18/344377618.db2.gz YVDRXWWGPUDHIF-LURJTMIESA-N 0 3 145.202 -0.254 50 0 ABAAHN CC1(C)CNC(=O)CCN1 211769394 344378704 /nfs/dbraw/zinc/37/87/04/344378704.db2.gz QLGYSCXSBLJZRA-UHFFFAOYSA-N 0 3 142.202 -0.126 50 0 ABAAHN CC1(C)OCCN[C@H]1CO 215161686 344386674 /nfs/dbraw/zinc/38/66/74/344386674.db2.gz AOKDAOQCXAWYQR-LURJTMIESA-N 0 3 145.202 -0.254 50 0 ABAAHN CC1(C)OCCN[C@@H]1CO 215161726 344386889 /nfs/dbraw/zinc/38/68/89/344386889.db2.gz AOKDAOQCXAWYQR-ZCFIWIBFSA-N 0 3 145.202 -0.254 50 0 ABAAHN NC(=O)[C@]1(F)CCNC1 215459592 344389073 /nfs/dbraw/zinc/38/90/73/344389073.db2.gz RJZXELKWRSKEID-YFKPBYRVSA-N 0 3 132.138 -0.827 50 0 ABAAHN NC(=O)[C@@]1(F)CCNC1 215459639 344389188 /nfs/dbraw/zinc/38/91/88/344389188.db2.gz RJZXELKWRSKEID-RXMQYKEDSA-N 0 3 132.138 -0.827 50 0 ABAAHN OCCN1CC(CF)C1 217729069 344405638 /nfs/dbraw/zinc/40/56/38/344405638.db2.gz OWUTXBIONAXKAK-UHFFFAOYSA-N 0 3 133.166 -0.120 50 0 ABAAHN COC(=O)[C@H]1CNCCOC1 219331082 344422416 /nfs/dbraw/zinc/42/24/16/344422416.db2.gz NABSICLZLAXRSZ-LURJTMIESA-N 0 3 159.185 -0.605 50 0 ABAAHN CN(C)C(=O)[C@@]1(F)CCNC1 219340640 344422514 /nfs/dbraw/zinc/42/25/14/344422514.db2.gz IODVTOYNGVVRBV-SSDOTTSWSA-N 0 3 160.192 -0.224 50 0 ABAAHN COC(=O)[C@@H]1CNCCOC1 219331005 344422523 /nfs/dbraw/zinc/42/25/23/344422523.db2.gz NABSICLZLAXRSZ-ZCFIWIBFSA-N 0 3 159.185 -0.605 50 0 ABAAHN CS(=O)(=O)/C=C\CN 221473106 344444049 /nfs/dbraw/zinc/44/40/49/344444049.db2.gz ZBUVYEASDWDBHG-RQOWECAXSA-N 0 3 135.188 -0.497 50 0 ABAAHN C[C@H](N)C1(S(C)(=O)=O)CC1 225751364 344485907 /nfs/dbraw/zinc/48/59/07/344485907.db2.gz IFPDBWUNKTYZFA-YFKPBYRVSA-N 0 3 163.242 -0.089 50 0 in-vitro ABAAHN CNC(=O)[C@@H]1C[C@@H](F)CN1 232306654 344675475 /nfs/dbraw/zinc/67/54/75/344675475.db2.gz SYIFYHHTHLJWEZ-UHNVWZDZSA-N 0 3 146.165 -0.568 50 0 ABAAHN Cc1nnc([C@H]2CNCCN2)[nH]1 241301055 344824723 /nfs/dbraw/zinc/82/47/23/344824723.db2.gz LPYSMDISJSPQKL-ZCFIWIBFSA-N 0 3 167.216 -0.653 50 0 ABAAHN Cc1nnc([C@@H]2CNCCN2)[nH]1 241301054 344824797 /nfs/dbraw/zinc/82/47/97/344824797.db2.gz LPYSMDISJSPQKL-LURJTMIESA-N 0 3 167.216 -0.653 50 0 ABAAHN CN1C[C@@H]2OCCN[C@@H]2C1 250588837 344837023 /nfs/dbraw/zinc/83/70/23/344837023.db2.gz HBQXTZXLQBSTCJ-RQJHMYQMSA-N 0 3 142.202 -0.711 50 0 ABAAHN c1n[nH]cc1[C@H]1CNCCN1 307124030 345822533 /nfs/dbraw/zinc/82/25/33/345822533.db2.gz QDEKQIPSPLAOPI-SSDOTTSWSA-N 0 3 152.201 -0.356 50 0 ABAAHN c1n[nH]cc1[C@@H]1CNCCN1 307124031 345822832 /nfs/dbraw/zinc/82/28/32/345822832.db2.gz QDEKQIPSPLAOPI-ZETCQYMHSA-N 0 3 152.201 -0.356 50 0 ABAAHN CN(OCC(F)(F)F)C(=O)CN 318695855 346322757 /nfs/dbraw/zinc/32/27/57/346322757.db2.gz CLZORJRTOVFWJU-UHFFFAOYSA-N 0 3 186.133 -0.103 50 0 ABAAHN CC(=O)OC[N-][N+](C)=O 334138808 346326050 /nfs/dbraw/zinc/32/60/50/346326050.db2.gz OHVWIBVUEFQIRH-UHFFFAOYSA-N 0 3 133.127 -0.580 50 0 in-vitro ABAAHN C[C@]1(CCCO)C(=N)NNC1=O 390822108 346573047 /nfs/dbraw/zinc/57/30/47/346573047.db2.gz FGWMMTPEGPXEDW-ZETCQYMHSA-N 0 3 171.200 -0.623 50 0 ABAAHN CCON(CC)C(=O)CN 401361945 346604560 /nfs/dbraw/zinc/60/45/60/346604560.db2.gz CJMCRXPYQWAVIG-UHFFFAOYSA-N 0 3 146.190 -0.255 50 0 ABAAHN O=S(=O)(NC1CC1)C1CNC1 405128906 346658352 /nfs/dbraw/zinc/65/83/52/346658352.db2.gz FSEVGOWEKXWABQ-UHFFFAOYSA-N 0 3 176.241 -0.960 50 0 ABAAHN O=C1CC2(CCOCC2)NCCN1 584879963 346746495 /nfs/dbraw/zinc/74/64/95/346746495.db2.gz RUPQUGZZXCAFPY-UHFFFAOYSA-N 0 3 184.239 -0.355 50 0 ABAAHN N[C@@H]1C(=O)NCC12CCOCC2 584879914 346746412 /nfs/dbraw/zinc/74/64/12/346746412.db2.gz AMZZFACXEUCGTI-ZCFIWIBFSA-N 0 3 170.212 -0.760 50 0 ABAAHN N[C@H]1C(=O)NCC12CCOCC2 584879913 346746683 /nfs/dbraw/zinc/74/66/83/346746683.db2.gz AMZZFACXEUCGTI-LURJTMIESA-N 0 3 170.212 -0.760 50 0 ABAAHN O=C1NCCO[C@H]2CCCN[C@@H]12 584883391 346751585 /nfs/dbraw/zinc/75/15/85/346751585.db2.gz WDTACVPORBBWHF-NKWVEPMBSA-N 0 3 170.212 -0.747 50 0 ABAAHN O=C1NCCO[C@@H]2CCCN[C@H]12 584883393 346751600 /nfs/dbraw/zinc/75/16/00/346751600.db2.gz WDTACVPORBBWHF-RQJHMYQMSA-N 0 3 170.212 -0.747 50 0 ABAAHN O=C1NCCO[C@@H]2CCCN[C@@H]12 584883392 346751630 /nfs/dbraw/zinc/75/16/30/346751630.db2.gz WDTACVPORBBWHF-RNFRBKRXSA-N 0 3 170.212 -0.747 50 0 ABAAHN O=C1NCCO[C@H]2CCCN[C@H]12 584883390 346751718 /nfs/dbraw/zinc/75/17/18/346751718.db2.gz WDTACVPORBBWHF-BQBZGAKWSA-N 0 3 170.212 -0.747 50 0 ABAAHN CC[C@@H](C)[C@@H](N)C(N)=O 402989 351278976 /nfs/dbraw/zinc/27/89/76/351278976.db2.gz JDAMFKGXSUOWBV-RFZPGFLSSA-N 0 3 130.191 -0.155 50 0 ABAAHN CC[C@@H](C)[C@H](N)C(N)=O 402987 351279080 /nfs/dbraw/zinc/27/90/80/351279080.db2.gz JDAMFKGXSUOWBV-UHNVWZDZSA-N 0 3 130.191 -0.155 50 0 ABAAHN C1CNCOC1 1729089 351298663 /nfs/dbraw/zinc/29/86/63/351298663.db2.gz LQPOOAJESJYDLS-UHFFFAOYSA-N 0 3 87.122 -0.046 50 0 ABAAHN OCC1=CCN2CC[C@@H](O)[C@@H]12 1996064 351300827 /nfs/dbraw/zinc/30/08/27/351300827.db2.gz HJSJELVDQOXCHO-HTQZYQBOSA-N 0 3 155.197 -0.646 50 0 biogenic,in-vitro ABAAHN OC[C@H](O)CN1CCC[C@@H](CO)C1 2655099 351314075 /nfs/dbraw/zinc/31/40/75/351314075.db2.gz RYIZWLRFYZKABG-RKDXNWHRSA-N 0 3 189.255 -0.956 50 0 ABAAHN CC(C)C[C@H](N)C(N)=O 3581377 351317938 /nfs/dbraw/zinc/31/79/38/351317938.db2.gz FORGMRSGVSYZQR-YFKPBYRVSA-N 0 3 130.191 -0.155 50 0 biogenic,in-vitro ABAAHN O=S1(=O)CC[C@H](NC2CC2)C1 4206261 351325681 /nfs/dbraw/zinc/32/56/81/351325681.db2.gz YPQGVNVOARBNNY-ZETCQYMHSA-N 0 3 175.253 -0.075 50 0 in-vitro ABAAHN CC(C)C[C@@H](N)C(N)=O 4529319 351329934 /nfs/dbraw/zinc/32/99/34/351329934.db2.gz FORGMRSGVSYZQR-RXMQYKEDSA-N 0 3 130.191 -0.155 50 0 biogenic,in-vitro ABAAHN C[C@@H]1CNCCO1 4748462 351331880 /nfs/dbraw/zinc/33/18/80/351331880.db2.gz LQMMFVPUIVBYII-RXMQYKEDSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN C[C@@H]1COCCN1 5158641 351339734 /nfs/dbraw/zinc/33/97/34/351339734.db2.gz SFWWGMKXCYLZEG-RXMQYKEDSA-N 0 3 101.149 -0.005 50 0 in-vitro ABAAHN C[C@@H]1CS(=O)(=O)C[C@@H]1N 5275398 351341501 /nfs/dbraw/zinc/34/15/01/351341501.db2.gz YYGNWYCWJLWHCR-UHNVWZDZSA-N 0 3 149.215 -0.622 50 0 ABAAHN C[C@@H]1CS(=O)(=O)C[C@H]1N 5275399 351341618 /nfs/dbraw/zinc/34/16/18/351341618.db2.gz YYGNWYCWJLWHCR-RFZPGFLSSA-N 0 3 149.215 -0.622 50 0 ABAAHN OC[C@@H](O)CN1CCC[C@@H](CO)C1 6293224 351351079 /nfs/dbraw/zinc/35/10/79/351351079.db2.gz RYIZWLRFYZKABG-BDAKNGLRSA-N 0 3 189.255 -0.956 50 0 ABAAHN OC[C@@H](O)CN1CCC[C@H](CO)C1 6293201 351351314 /nfs/dbraw/zinc/35/13/14/351351314.db2.gz RYIZWLRFYZKABG-IUCAKERBSA-N 0 3 189.255 -0.956 50 0 ABAAHN O=S1(=O)CC[C@H](NCCCO)C1 9420734 351360183 /nfs/dbraw/zinc/36/01/83/351360183.db2.gz NISKLSCSMCPVCA-ZETCQYMHSA-N 0 3 193.268 -0.855 50 0 ABAAHN O=c1[n-]cnc2c1C[NH2+]CC2 12506008 351366316 /nfs/dbraw/zinc/36/63/16/351366316.db2.gz XYYZKOFIMYHHAG-UHFFFAOYSA-N 0 3 151.169 -0.584 50 0 in-vitro ABAAHN CC(C)(N)C(N)=O 13355621 351368381 /nfs/dbraw/zinc/36/83/81/351368381.db2.gz ZIOBGZDFMKCKGZ-UHFFFAOYSA-N 0 3 102.137 -0.791 50 0 in-vitro ABAAHN Cn1[nH]c(=O)c2c1CNCC2 13859301 351372132 /nfs/dbraw/zinc/37/21/32/351372132.db2.gz LJBDMFLWAOHEMP-UHFFFAOYSA-N 0 3 153.185 -0.229 50 0 ABAAHN O=c1cc2c(n[nH]1)CNC2 18531306 351385032 /nfs/dbraw/zinc/38/50/32/351385032.db2.gz SUAOGLIXPMUXOT-UHFFFAOYSA-N 0 3 137.142 -0.215 50 0 in-vitro ABAAHN O=c1ccc2c([nH]1)CNC2 18531875 351385160 /nfs/dbraw/zinc/38/51/60/351385160.db2.gz ZUDFMIXXAWBWBL-UHFFFAOYSA-N 0 3 136.154 -0.022 50 0 ABAAHN OCC[C@@H]1CNCCO1 19091051 351386163 /nfs/dbraw/zinc/38/61/63/351386163.db2.gz OJZYVZNGKDTSFP-ZCFIWIBFSA-N 0 3 131.175 -0.643 50 0 in-vitro ABAAHN OCC[C@H]1CNCCO1 19091055 351386342 /nfs/dbraw/zinc/38/63/42/351386342.db2.gz OJZYVZNGKDTSFP-LURJTMIESA-N 0 3 131.175 -0.643 50 0 in-vitro ABAAHN CCO[C@H]1COC[C@@H]1N 19093065 351387867 /nfs/dbraw/zinc/38/78/67/351387867.db2.gz DHKFYFFNUUVCHK-WDSKDSINSA-N 0 3 131.175 -0.251 50 0 in-vitro ABAAHN CCS(=O)(=O)N[C@H]1CCCNC1 19399892 351389552 /nfs/dbraw/zinc/38/95/52/351389552.db2.gz WYUCPVGWKMYASA-ZETCQYMHSA-N 0 3 192.284 -0.322 50 0 in-vitro ABAAHN CCS(=O)(=O)N[C@@H]1CCCNC1 19399889 351389651 /nfs/dbraw/zinc/38/96/51/351389651.db2.gz WYUCPVGWKMYASA-SSDOTTSWSA-N 0 3 192.284 -0.322 50 0 in-vitro ABAAHN OCCc1cc([C@@H]2CNCCO2)n[nH]1 19686687 351393290 /nfs/dbraw/zinc/39/32/90/351393290.db2.gz BLVRYEXWEHEMQL-VIFPVBQESA-N 0 3 197.238 -0.395 50 0 ABAAHN OCCc1cc([C@H]2CNCCO2)n[nH]1 19686689 351393329 /nfs/dbraw/zinc/39/33/29/351393329.db2.gz BLVRYEXWEHEMQL-SECBINFHSA-N 0 3 197.238 -0.395 50 0 ABAAHN CC[C@@H](C)NC(=O)CN1CCNCC1 19976556 351399164 /nfs/dbraw/zinc/39/91/64/351399164.db2.gz LBYYAPDSZMMRDD-SECBINFHSA-N 0 3 199.298 -0.194 50 0 in-vitro ABAAHN CCS(=O)(=O)CCN 20190324 351401557 /nfs/dbraw/zinc/40/15/57/351401557.db2.gz JMCWLZFPCMLCBV-UHFFFAOYSA-N 0 3 137.204 -0.620 50 0 in-vitro ABAAHN c1nnc2n1CCNCC2 20441420 351405067 /nfs/dbraw/zinc/40/50/67/351405067.db2.gz YSZKHHSJJRXSNW-UHFFFAOYSA-N 0 3 138.174 -0.576 50 0 in-vitro ABAAHN O=c1[nH]c2c(c(=O)[nH]1)CNC2 20446544 351406362 /nfs/dbraw/zinc/40/63/62/351406362.db2.gz CIEMJESBAAGKOO-UHFFFAOYSA-N 0 3 153.141 -0.921 50 0 in-vitro ABAAHN NN=c1cccn[nH]1 21303107 351407249 /nfs/dbraw/zinc/40/72/49/351407249.db2.gz YTRGNBTVTHPFJM-UHFFFAOYSA-N 0 3 110.120 -0.238 50 0 in-vitro ABAAHN NNc1cccnn1 21303107 351407254 /nfs/dbraw/zinc/40/72/54/351407254.db2.gz YTRGNBTVTHPFJM-UHFFFAOYSA-N 0 3 110.120 -0.238 50 0 in-vitro ABAAHN OCc1[nH]nc2c1CNCC2 24731307 351417215 /nfs/dbraw/zinc/41/72/15/351417215.db2.gz NIUGRDGIDVRQML-UHFFFAOYSA-N 0 3 153.185 -0.452 50 0 ABAAHN c1nnn2c1CNCCC2 24533072 351417350 /nfs/dbraw/zinc/41/73/50/351417350.db2.gz LLFGXZAZFFCZBM-UHFFFAOYSA-N 0 3 138.174 -0.229 50 0 ABAAHN OCCN1CCC2(CC1)OCCO2 25720714 351418513 /nfs/dbraw/zinc/41/85/13/351418513.db2.gz PXTUQQILCNMBLU-UHFFFAOYSA-N 0 3 187.239 -0.182 50 0 ABAAHN OCCN1CCC(O)CC1 25695633 351418524 /nfs/dbraw/zinc/41/85/24/351418524.db2.gz DOILPQLHDAWKCZ-UHFFFAOYSA-N 0 3 145.202 -0.565 50 0 ABAAHN CCO[C@H]1CN(C)C[C@@H]1N 33414674 351430592 /nfs/dbraw/zinc/43/05/92/351430592.db2.gz GUKCTZQFAWVBCN-BQBZGAKWSA-N 0 3 144.218 -0.336 50 0 in-vitro ABAAHN C[C@@H]1NC[C@H]1O 34625759 351444960 /nfs/dbraw/zinc/44/49/60/351444960.db2.gz QIFJASJJDSEUFV-IUYQGCFVSA-N 0 3 87.122 -0.661 50 0 in-vitro ABAAHN O=c1[nH]c2c(c(=O)[nH]1)CCNC2 34927167 351445940 /nfs/dbraw/zinc/44/59/40/351445940.db2.gz NZCGBFWPAVDENH-UHFFFAOYSA-N 0 3 167.168 -0.879 50 0 ABAAHN OCCN1CCC(CO)CC1 35649708 351451599 /nfs/dbraw/zinc/45/15/99/351451599.db2.gz YBMMANNRSGHVEZ-UHFFFAOYSA-N 0 3 159.229 -0.317 50 0 ABAAHN C[C@@](N)(C(N)=O)C1CC1 37460079 351467956 /nfs/dbraw/zinc/46/79/56/351467956.db2.gz IHYLQMHKXVNHSH-LURJTMIESA-N 0 3 128.175 -0.401 50 0 in-vitro ABAAHN CC(C)C[C@H](N)C(=O)NCCO 37468773 351469226 /nfs/dbraw/zinc/46/92/26/351469226.db2.gz SWVVOFQOQQHCRU-ZETCQYMHSA-N 0 3 174.244 -0.532 50 0 in-vitro ABAAHN C[C@@H]1CCC[C@]1(N)C(N)=O 39064123 351487016 /nfs/dbraw/zinc/48/70/16/351487016.db2.gz WEZBVNVIXKNKOT-IYSWYEEDSA-N 0 3 142.202 -0.011 50 0 in-vitro ABAAHN C[C@@H]1CCN[C@@H](C(N)=O)C1 39064140 351487053 /nfs/dbraw/zinc/48/70/53/351487053.db2.gz RIOBEGOHZRAHCD-PHDIDXHHSA-N 0 3 142.202 -0.140 50 0 in-vitro ABAAHN C[C@@H]1CCC[C@@]1(N)C(N)=O 39064117 351487071 /nfs/dbraw/zinc/48/70/71/351487071.db2.gz WEZBVNVIXKNKOT-VDTYLAMSSA-N 0 3 142.202 -0.011 50 0 in-vitro ABAAHN C[C@@H]1CCN[C@H](C(N)=O)C1 39064136 351487178 /nfs/dbraw/zinc/48/71/78/351487178.db2.gz RIOBEGOHZRAHCD-RITPCOANSA-N 0 3 142.202 -0.140 50 0 in-vitro ABAAHN CN1C[C@H](CN)OC1=O 39077791 351488745 /nfs/dbraw/zinc/48/87/45/351488745.db2.gz CTCJZEIJGYQHQH-BYPYZUCNSA-N 0 3 130.147 -0.604 50 0 ABAAHN CN1C[C@@H](CN)OC1=O 39077792 351488793 /nfs/dbraw/zinc/48/87/93/351488793.db2.gz CTCJZEIJGYQHQH-SCSAIBSYSA-N 0 3 130.147 -0.604 50 0 ABAAHN CN1CCNCCC1=O 39077679 351489056 /nfs/dbraw/zinc/48/90/56/351489056.db2.gz AFXBHHCUPRNJEL-UHFFFAOYSA-N 0 3 128.175 -0.562 50 0 in-vitro ABAAHN CN1C[C@H](O)C[C@H]1CO 39077911 351489070 /nfs/dbraw/zinc/48/90/70/351489070.db2.gz IXFHJDFJPFHQLP-NTSWFWBYSA-N 0 3 131.175 -0.956 50 0 ABAAHN c1cc([C@H]2CNCCN2)n[nH]1 39113425 351492558 /nfs/dbraw/zinc/49/25/58/351492558.db2.gz SANLPMMCLNQJPP-SSDOTTSWSA-N 0 3 152.201 -0.356 50 0 ABAAHN c1nc(N2CCNCC2)n[nH]1 39113436 351492575 /nfs/dbraw/zinc/49/25/75/351492575.db2.gz AAWXOGAYHSEQKR-UHFFFAOYSA-N 0 3 153.189 -0.786 50 0 in-vitro ABAAHN c1nsc(N2CCNCC2)n1 39113738 351492661 /nfs/dbraw/zinc/49/26/61/351492661.db2.gz BLGDMQAEKJZPMD-UHFFFAOYSA-N 0 3 170.241 -0.052 50 0 ABAAHN c1cc([C@@H]2CNCCN2)n[nH]1 39113424 351492695 /nfs/dbraw/zinc/49/26/95/351492695.db2.gz SANLPMMCLNQJPP-ZETCQYMHSA-N 0 3 152.201 -0.356 50 0 ABAAHN C[C@@H]1CC(=O)NCCN1 39120604 351493446 /nfs/dbraw/zinc/49/34/46/351493446.db2.gz BJPCEVKBOAXMAH-RXMQYKEDSA-N 0 3 128.175 -0.516 50 0 in-vitro ABAAHN O=c1cc2n(cc1O)CCNC2 40164035 351504829 /nfs/dbraw/zinc/50/48/29/351504829.db2.gz CMCOXGSXVHEXAC-UHFFFAOYSA-N 0 3 166.180 -0.343 50 0 ABAAHN NN=c1nccc(N2CCOCC2)[nH]1 40457233 351507475 /nfs/dbraw/zinc/50/74/75/351507475.db2.gz CMYFMUHVJZVFMI-UHFFFAOYSA-N 0 3 195.226 -0.401 50 0 in-vitro ABAAHN O=S(=O)(CC1CC1)C1CNC1 40449920 351507521 /nfs/dbraw/zinc/50/75/21/351507521.db2.gz BGVUCFYQJICCAJ-UHFFFAOYSA-N 0 3 175.253 -0.217 50 0 ABAAHN OCCN1CCC[C@H](O)C1 42227663 351519590 /nfs/dbraw/zinc/51/95/90/351519590.db2.gz DZZDZGVPMIOGSY-ZETCQYMHSA-N 0 3 145.202 -0.565 50 0 in-vitro ABAAHN OCCN1CCC[C@@H](O)C1 42227667 351519904 /nfs/dbraw/zinc/51/99/04/351519904.db2.gz DZZDZGVPMIOGSY-SSDOTTSWSA-N 0 3 145.202 -0.565 50 0 in-vitro ABAAHN CC(C)(N)c1nc[nH]n1 42040823 351520200 /nfs/dbraw/zinc/52/02/00/351520200.db2.gz RLJVJOHKWIRKKJ-UHFFFAOYSA-N 0 3 126.163 -0.002 50 0 ABAAHN CC(C)(N)C(=O)N1CC[C@@H](O)C1 42783702 351525601 /nfs/dbraw/zinc/52/56/01/351525601.db2.gz GANLRGFGXHOBJB-ZCFIWIBFSA-N 0 3 172.228 -0.683 50 0 ABAAHN c1n[nH]cc1N1CCNCC1 43461277 351527431 /nfs/dbraw/zinc/52/74/31/351527431.db2.gz FILWPDPGRBPZDL-UHFFFAOYSA-N 0 3 152.201 -0.181 50 0 ABAAHN OCc1cc2n(n1)CCCNC2 43827407 351534327 /nfs/dbraw/zinc/53/43/27/351534327.db2.gz OMXZUACVERIOMC-UHFFFAOYSA-N 0 3 167.212 -0.131 50 0 ABAAHN OCC[C@@H]1COCCN1 44563634 351539941 /nfs/dbraw/zinc/53/99/41/351539941.db2.gz TVPDWWYLCZDJKD-ZCFIWIBFSA-N 0 3 131.175 -0.643 50 0 in-vitro ABAAHN OCC[C@H]1COCCN1 44563636 351540242 /nfs/dbraw/zinc/54/02/42/351540242.db2.gz TVPDWWYLCZDJKD-LURJTMIESA-N 0 3 131.175 -0.643 50 0 in-vitro ABAAHN CNCCS(=O)(=O)NCC1CC1 49629857 351546812 /nfs/dbraw/zinc/54/68/12/351546812.db2.gz UNZWMQSBPUVVMC-UHFFFAOYSA-N 0 3 192.284 -0.465 50 0 in-vitro ABAAHN CC(C)N1CC[C@H](N)C1=O 49647159 351548789 /nfs/dbraw/zinc/54/87/89/351548789.db2.gz USJARTFHYOVZDH-LURJTMIESA-N 0 3 142.202 -0.046 50 0 in-vitro ABAAHN CC(C)N1CC[C@@H](N)C1=O 49647160 351549196 /nfs/dbraw/zinc/54/91/96/351549196.db2.gz USJARTFHYOVZDH-ZCFIWIBFSA-N 0 3 142.202 -0.046 50 0 in-vitro ABAAHN O=c1[n-]cnc2c1CC[NH2+]CC2 51971747 351562386 /nfs/dbraw/zinc/56/23/86/351562386.db2.gz IQNFPZIIHKFPMG-UHFFFAOYSA-N 0 3 165.196 -0.542 50 0 ABAAHN c1ncn(C2CNC2)n1 54931652 351576231 /nfs/dbraw/zinc/57/62/31/351576231.db2.gz VBGWAUZHDAWVJI-UHFFFAOYSA-N 0 3 124.147 -0.578 50 0 in-vitro ABAAHN C[C@@H]([C@@H](C)N)S(C)(=O)=O 54930157 351576380 /nfs/dbraw/zinc/57/63/80/351576380.db2.gz JWUIFZAEERKLCA-UHNVWZDZSA-N 0 3 151.231 -0.233 50 0 in-vitro ABAAHN CC(C)(N)CS(C)(=O)=O 58035908 351579652 /nfs/dbraw/zinc/57/96/52/351579652.db2.gz OVNBCUGVWGAILZ-UHFFFAOYSA-N 0 3 151.231 -0.232 50 0 in-vitro ABAAHN c1ncn(C[C@@H]2CNCCO2)n1 60190910 351582353 /nfs/dbraw/zinc/58/23/53/351582353.db2.gz DRHRFGKZKCJWFU-ZETCQYMHSA-N 0 3 168.200 -0.734 50 0 in-vitro ABAAHN c1ncn(C[C@H]2CNCCO2)n1 60190912 351582504 /nfs/dbraw/zinc/58/25/04/351582504.db2.gz DRHRFGKZKCJWFU-SSDOTTSWSA-N 0 3 168.200 -0.734 50 0 in-vitro ABAAHN c1cnn(C[C@@H]2CNCCO2)c1 62150954 351586149 /nfs/dbraw/zinc/58/61/49/351586149.db2.gz LWBBFLJNOWLMTE-QMMMGPOBSA-N 0 3 167.212 -0.129 50 0 in-vitro ABAAHN c1cnn(C[C@H]2CNCCO2)c1 62150955 351586243 /nfs/dbraw/zinc/58/62/43/351586243.db2.gz LWBBFLJNOWLMTE-MRVPVSSYSA-N 0 3 167.212 -0.129 50 0 in-vitro ABAAHN NC(=O)OC1CNC1 83824188 351647605 /nfs/dbraw/zinc/64/76/05/351647605.db2.gz GFVNJDIBQYYKGS-UHFFFAOYSA-N 0 3 116.120 -0.947 50 0 ABAAHN NCc1cn([C@@H]2CCOC2)nn1 70533328 351603556 /nfs/dbraw/zinc/60/35/56/351603556.db2.gz GWXAEVMGAKGDCZ-SSDOTTSWSA-N 0 3 168.200 -0.302 50 0 ABAAHN C[C@@H]1C[C@@H](N)C(=O)N1c1cnn(C)c1 71790745 351613764 /nfs/dbraw/zinc/61/37/64/351613764.db2.gz LPSKUALHJMUVSH-HTRCEHHLSA-N 0 3 194.238 -0.127 50 0 in-vitro ABAAHN N[C@@H](CO)[C@H](O)c1cccnc1 74334381 351620253 /nfs/dbraw/zinc/62/02/53/351620253.db2.gz NGWWVIHRYPBLCN-JGVFFNPUSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@@H](CO)[C@@H](O)c1cccnc1 74334376 351620317 /nfs/dbraw/zinc/62/03/17/351620317.db2.gz NGWWVIHRYPBLCN-YUMQZZPRSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@H](CO)[C@H](O)c1cccnc1 74334374 351621178 /nfs/dbraw/zinc/62/11/78/351621178.db2.gz NGWWVIHRYPBLCN-HTQZYQBOSA-N 0 3 168.196 -0.565 50 0 ABAAHN N[C@H](CO)[C@@H](O)c1cccnc1 74334371 351621313 /nfs/dbraw/zinc/62/13/13/351621313.db2.gz NGWWVIHRYPBLCN-SFYZADRCSA-N 0 3 168.196 -0.565 50 0 ABAAHN C[C@@H]1CO[C@@H](CO)CN1 78210743 351626929 /nfs/dbraw/zinc/62/69/29/351626929.db2.gz LXFMWDJIAVDCQU-PHDIDXHHSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN C[C@@H]1CO[C@H](CO)CN1 78210741 351627371 /nfs/dbraw/zinc/62/73/71/351627371.db2.gz LXFMWDJIAVDCQU-RITPCOANSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN OC[C@H]1CNC[C@@H](F)C1 79036454 351628273 /nfs/dbraw/zinc/62/82/73/351628273.db2.gz GDKQYYMTEINYRT-RITPCOANSA-N 0 3 133.166 -0.074 50 0 in-vitro ABAAHN OC[C@@H]1CNC[C@@H](F)C1 79036448 351628403 /nfs/dbraw/zinc/62/84/03/351628403.db2.gz GDKQYYMTEINYRT-WDSKDSINSA-N 0 3 133.166 -0.074 50 0 in-vitro ABAAHN OCCN1CCC1 79064795 351629631 /nfs/dbraw/zinc/62/96/31/351629631.db2.gz ZVZDSUOAJCQVDF-UHFFFAOYSA-N 0 3 101.149 -0.316 50 0 in-vitro ABAAHN C[C@@H](O)[C@H]1CNCCO1 80264959 351631238 /nfs/dbraw/zinc/63/12/38/351631238.db2.gz ABZOPRBMPGVISK-PHDIDXHHSA-N 0 3 131.175 -0.644 50 0 ABAAHN C[C@@H](O)[C@@H]1CNCCO1 80264956 351631385 /nfs/dbraw/zinc/63/13/85/351631385.db2.gz ABZOPRBMPGVISK-RITPCOANSA-N 0 3 131.175 -0.644 50 0 ABAAHN C[C@H](O)[C@H]1CNCCO1 80264958 351631515 /nfs/dbraw/zinc/63/15/15/351631515.db2.gz ABZOPRBMPGVISK-NTSWFWBYSA-N 0 3 131.175 -0.644 50 0 ABAAHN O=[S@]1CCCNCC1 82046457 351634147 /nfs/dbraw/zinc/63/41/47/351634147.db2.gz LRWUPZJSDSSLMI-MRVPVSSYSA-N 0 3 133.216 -0.272 50 0 ABAAHN O=[S@@]1CCCNCC1 82046458 351634167 /nfs/dbraw/zinc/63/41/67/351634167.db2.gz LRWUPZJSDSSLMI-QMMMGPOBSA-N 0 3 133.216 -0.272 50 0 ABAAHN O=C1[N-]C(=O)C2(C[C@@H]3CC[C@H](C2)[NH2+]3)N1 82462212 351638178 /nfs/dbraw/zinc/63/81/78/351638178.db2.gz PFEUTYLQNNOLNZ-SFJPZXRQSA-N 0 3 195.222 -0.521 50 0 in-vitro ABAAHN c1cnc(NC2CNC2)nc1 83351148 351645449 /nfs/dbraw/zinc/64/54/49/351645449.db2.gz GBPZECRPLNUWDE-UHFFFAOYSA-N 0 3 150.185 -0.140 50 0 ABAAHN CC(C)C1(O)CNC1 83823530 351647662 /nfs/dbraw/zinc/64/76/62/351647662.db2.gz JJZBZSJMFXRHFE-UHFFFAOYSA-N 0 3 115.176 -0.023 50 0 in-vitro ABAAHN O[C@H]1CNC[C@@H]1F 84239375 351648309 /nfs/dbraw/zinc/64/83/09/351648309.db2.gz RCBGOJFTPHCJDB-IMJSIDKUSA-N 0 3 105.112 -0.711 50 0 in-vitro ABAAHN O[C@@H]1CNC[C@H]1F 84239373 351648525 /nfs/dbraw/zinc/64/85/25/351648525.db2.gz RCBGOJFTPHCJDB-QWWZWVQMSA-N 0 3 105.112 -0.711 50 0 ABAAHN O[C@@H]1CNC[C@@H]1F 84239379 351648581 /nfs/dbraw/zinc/64/85/81/351648581.db2.gz RCBGOJFTPHCJDB-IUYQGCFVSA-N 0 3 105.112 -0.711 50 0 in-vitro ABAAHN O[C@H]1CNC[C@H]1F 84239369 351648799 /nfs/dbraw/zinc/64/87/99/351648799.db2.gz RCBGOJFTPHCJDB-DMTCNVIQSA-N 0 3 105.112 -0.711 50 0 ABAAHN C[C@@H]1CNCC[S@](=O)C1 85339741 351652446 /nfs/dbraw/zinc/65/24/46/351652446.db2.gz CCWAFGCTNZKBQD-HZGVNTEJSA-N 0 3 147.243 -0.026 50 0 in-vitro ABAAHN C[C@@H]1CNCC[S@@](=O)C1 85339738 351652986 /nfs/dbraw/zinc/65/29/86/351652986.db2.gz CCWAFGCTNZKBQD-MUWHJKNJSA-N 0 3 147.243 -0.026 50 0 in-vitro ABAAHN CCS(=O)(=O)C1CNC1 88189847 351661815 /nfs/dbraw/zinc/66/18/15/351661815.db2.gz ALDSPYQVTRTULI-UHFFFAOYSA-N 0 3 149.215 -0.607 50 0 ABAAHN C[C@@H]1CCNC(=O)[C@@H]1N 88189524 351662240 /nfs/dbraw/zinc/66/22/40/351662240.db2.gz ZAQYUOIFZOBOKR-RFZPGFLSSA-N 0 3 128.175 -0.530 50 0 in-vitro ABAAHN C[C@@H]1CCNC(=O)[C@H]1N 88189526 351662350 /nfs/dbraw/zinc/66/23/50/351662350.db2.gz ZAQYUOIFZOBOKR-UHNVWZDZSA-N 0 3 128.175 -0.530 50 0 in-vitro ABAAHN CC(C)CN1CCO[C@H](C(N)=O)C1 95494745 351669947 /nfs/dbraw/zinc/66/99/47/351669947.db2.gz AUADOWBHUNFPAM-QMMMGPOBSA-N 0 3 186.255 -0.172 50 0 ABAAHN CC(C)CN1CCO[C@@H](C(N)=O)C1 95494746 351670396 /nfs/dbraw/zinc/67/03/96/351670396.db2.gz AUADOWBHUNFPAM-MRVPVSSYSA-N 0 3 186.255 -0.172 50 0 ABAAHN O=c1cc2c(n[nH]1)CNCC2 95628798 351671095 /nfs/dbraw/zinc/67/10/95/351671095.db2.gz ZSYBGJJLEBFLDW-UHFFFAOYSA-N 0 3 151.169 -0.172 50 0 ABAAHN OC[C@H]1CCNC[C@H]1F 95628894 351671217 /nfs/dbraw/zinc/67/12/17/351671217.db2.gz UGVSTHXRRQMAJG-PHDIDXHHSA-N 0 3 133.166 -0.074 50 0 in-vitro ABAAHN O[C@H]1CCNC[C@H]1F 95644289 351671839 /nfs/dbraw/zinc/67/18/39/351671839.db2.gz BZSUXEBLJMWFSV-UHNVWZDZSA-N 0 3 119.139 -0.321 50 0 in-vitro ABAAHN O[C@@H]1CCNC[C@H]1F 95743147 351674080 /nfs/dbraw/zinc/67/40/80/351674080.db2.gz BZSUXEBLJMWFSV-RFZPGFLSSA-N 0 3 119.139 -0.321 50 0 ABAAHN O[C@H]1CNCCC1(F)F 96034390 351679013 /nfs/dbraw/zinc/67/90/13/351679013.db2.gz WCNZGFYSIIPMMR-BYPYZUCNSA-N 0 3 137.129 -0.024 50 0 in-vitro ABAAHN C[C@@H]1CNC[C@@H](CO)O1 96034491 351679382 /nfs/dbraw/zinc/67/93/82/351679382.db2.gz RLUNMFUEXOEXSZ-RITPCOANSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN O[C@@H]1CNCCC1(F)F 96034391 351679549 /nfs/dbraw/zinc/67/95/49/351679549.db2.gz WCNZGFYSIIPMMR-SCSAIBSYSA-N 0 3 137.129 -0.024 50 0 in-vitro ABAAHN C[C@@H]1CNC[C@H](CO)O1 96034489 351679847 /nfs/dbraw/zinc/67/98/47/351679847.db2.gz RLUNMFUEXOEXSZ-PHDIDXHHSA-N 0 3 131.175 -0.644 50 0 in-vitro ABAAHN O[C@H]1CCNC[C@@H]1F 96372354 351680580 /nfs/dbraw/zinc/68/05/80/351680580.db2.gz BZSUXEBLJMWFSV-WHFBIAKZSA-N 0 3 119.139 -0.321 50 0 in-vitro ABAAHN CCS(=O)(=O)C1(CN)CC1 96510052 351681248 /nfs/dbraw/zinc/68/12/48/351681248.db2.gz PLNQVTPZTHGSNM-UHFFFAOYSA-N 0 3 163.242 -0.088 50 0 ABAAHN C[C@@H]1CC[C@@H](N)C(=O)N1 104650386 351714830 /nfs/dbraw/zinc/71/48/30/351714830.db2.gz DBJYIUVEEKMLRK-RFZPGFLSSA-N 0 3 128.175 -0.388 50 0 in-vitro ABAAHN C[C@@H]1CC[C@H](N)C(=O)N1 104650379 351714941 /nfs/dbraw/zinc/71/49/41/351714941.db2.gz DBJYIUVEEKMLRK-UHNVWZDZSA-N 0 3 128.175 -0.388 50 0 in-vitro ABAAHN OC[C@H]1CCCN(C[C@@H](O)CO)C1 105699560 351716348 /nfs/dbraw/zinc/71/63/48/351716348.db2.gz RYIZWLRFYZKABG-DTWKUNHWSA-N 0 3 189.255 -0.956 50 0 ABAAHN N[C@@H]1COC[C@H]1F 107257531 351719240 /nfs/dbraw/zinc/71/92/40/351719240.db2.gz QEFNMXYQEIJFEA-QWWZWVQMSA-N 0 3 105.112 -0.318 50 0 ABAAHN O[C@@H]1CCNC[C@@H]1F 110916115 351722325 /nfs/dbraw/zinc/72/23/25/351722325.db2.gz BZSUXEBLJMWFSV-CRCLSJGQSA-N 0 3 119.139 -0.321 50 0 in-vitro ABAAHN COC1(OC)CCOC[C@@H]1N 117041712 351725574 /nfs/dbraw/zinc/72/55/74/351725574.db2.gz UTCWJKHFXGXOQU-LURJTMIESA-N 0 3 161.201 -0.277 50 0 ABAAHN OCCCN1CC2(COC2)C1 144268107 351747501 /nfs/dbraw/zinc/74/75/01/351747501.db2.gz JYYHKBPNSACULF-UHFFFAOYSA-N 0 3 157.213 -0.299 50 0 ABAAHN CCO[C@@H]1COC[C@@H]1N 199491373 351779283 /nfs/dbraw/zinc/77/92/83/351779283.db2.gz DHKFYFFNUUVCHK-NTSWFWBYSA-N 0 3 131.175 -0.251 50 0 ABAAHN CCO[C@@H]1COC[C@H]1N 199491390 351779306 /nfs/dbraw/zinc/77/93/06/351779306.db2.gz DHKFYFFNUUVCHK-PHDIDXHHSA-N 0 3 131.175 -0.251 50 0 ABAAHN C[C@@H]1[C@H](N)CCS1(=O)=O 202833830 351782444 /nfs/dbraw/zinc/78/24/44/351782444.db2.gz AAXIXYQGWDWIIM-RFZPGFLSSA-N 0 3 149.215 -0.479 50 0 ABAAHN O=c1cc([C@H]2CC[NH2+]C2)[nH]c(=O)[n-]1 238642101 351823300 /nfs/dbraw/zinc/82/33/00/351823300.db2.gz PWENXXBVISENCC-YFKPBYRVSA-N 0 3 181.195 -0.860 50 0 ABAAHN O=c1cc([C@@H]2CC[NH2+]C2)[nH]c(=O)[n-]1 238641943 351823304 /nfs/dbraw/zinc/82/33/04/351823304.db2.gz PWENXXBVISENCC-RXMQYKEDSA-N 0 3 181.195 -0.860 50 0 ABAAHN O[C@]1(C(F)(F)F)CNCCOC1 247960330 351830502 /nfs/dbraw/zinc/83/05/02/351830502.db2.gz DDSRPBDHZNBVDW-RXMQYKEDSA-N 0 3 185.145 -0.100 50 0 ABAAHN O[C@@]1(C(F)(F)F)CNCCOC1 247960332 351830413 /nfs/dbraw/zinc/83/04/13/351830413.db2.gz DDSRPBDHZNBVDW-YFKPBYRVSA-N 0 3 185.145 -0.100 50 0 ABAAHN Nc1nc([C@H]2CC[NH2+]C2)cc(=O)[n-]1 307381426 352008059 /nfs/dbraw/zinc/00/80/59/352008059.db2.gz ZJLFBFMXCHQCLT-YFKPBYRVSA-N 0 3 180.211 -0.159 50 0 ABAAHN O=S1(=O)C[C@@H]2CC[C@H](C1)N2 575440911 352205484 /nfs/dbraw/zinc/20/54/84/352205484.db2.gz XNUWJIVEALIHMO-OLQVQODUSA-N 0 3 161.226 -0.465 50 0 ABAAHN CNCC(=O)NC[C@H]1CCCO1 19429018 371626786 /nfs/dbraw/zinc/62/67/86/371626786.db2.gz NKKSEPVYXJGIGP-SSDOTTSWSA-N 0 3 172.228 -0.499 50 0 ABAAHN CN(C)CC[C@H]([NH3+])C(=O)[O-] 19430014 371626840 /nfs/dbraw/zinc/62/68/40/371626840.db2.gz XVQRABGSXSUQLJ-YFKPBYRVSA-N 0 3 146.190 -0.650 50 0 in-vitro ABAAHN CN(C)CC[C@@H]([NH3+])C(=O)[O-] 19430012 371626988 /nfs/dbraw/zinc/62/69/88/371626988.db2.gz XVQRABGSXSUQLJ-RXMQYKEDSA-N 0 3 146.190 -0.650 50 0 in-vitro ABAAHN CNCC(=O)NC[C@@H]1CCCO1 19429016 371627066 /nfs/dbraw/zinc/62/70/66/371627066.db2.gz NKKSEPVYXJGIGP-ZETCQYMHSA-N 0 3 172.228 -0.499 50 0 ABAAHN C[C@H](N)C(=O)N1CCC(O)CC1 19429779 371627227 /nfs/dbraw/zinc/62/72/27/371627227.db2.gz BMDWHNBDVSKPEF-LURJTMIESA-N 0 3 172.228 -0.683 50 0 ABAAHN c1nnc(N2CCNCC2)s1 59455944 371637135 /nfs/dbraw/zinc/63/71/35/371637135.db2.gz VGAQTZHPPPUQOM-UHFFFAOYSA-N 0 3 170.241 -0.052 50 0 ABAAHN CCS(=O)(=O)C[C@@H](C)N 59732147 371638739 /nfs/dbraw/zinc/63/87/39/371638739.db2.gz LPPRTXBLLYOZFW-RXMQYKEDSA-N 0 3 151.231 -0.232 50 0 in-vitro ABAAHN c1cnnc(NC[C@H]2CNCCO2)c1 75767022 371648447 /nfs/dbraw/zinc/64/84/47/371648447.db2.gz KHMVPKJFFVRRFV-MRVPVSSYSA-N 0 3 194.238 -0.123 50 0 in-vitro ABAAHN c1cnnc(NC[C@@H]2CNCCO2)c1 75767021 371648483 /nfs/dbraw/zinc/64/84/83/371648483.db2.gz KHMVPKJFFVRRFV-QMMMGPOBSA-N 0 3 194.238 -0.123 50 0 in-vitro ABAAHN OC[C@@H]1CCNC[C@@H]1F 98091344 371657086 /nfs/dbraw/zinc/65/70/86/371657086.db2.gz UGVSTHXRRQMAJG-WDSKDSINSA-N 0 3 133.166 -0.074 50 0 in-vitro ABAAHN NCCS(=O)(=O)C1CC1 200898981 371702615 /nfs/dbraw/zinc/70/26/15/371702615.db2.gz WGECBUPYZQXSNV-UHFFFAOYSA-N 0 3 149.215 -0.478 50 0 ABAAHN CN1CC[C@@H]2OCCN[C@H]2C1 250662148 371735359 /nfs/dbraw/zinc/73/53/59/371735359.db2.gz YYCQWPUGLXCXGU-YUMQZZPRSA-N 0 3 156.229 -0.321 50 0 in-vitro ABAAHN CN1CC[C@H]2OCCN[C@H]2C1 250662146 371735395 /nfs/dbraw/zinc/73/53/95/371735395.db2.gz YYCQWPUGLXCXGU-JGVFFNPUSA-N 0 3 156.229 -0.321 50 0 in-vitro ABAAHN OCc1ncn2c1CNCCC2 20445361 375291310 /nfs/dbraw/zinc/29/13/10/375291310.db2.gz GMXXYZDQIVKNDM-UHFFFAOYSA-N 0 3 167.212 -0.131 50 0 ABAAHN OCCN1CCCOCC1 61920674 375309420 /nfs/dbraw/zinc/30/94/20/375309420.db2.gz HXRWAYUYJONGKT-UHFFFAOYSA-N 0 3 145.202 -0.299 50 0 ABAAHN C[C@H](N[C@@H]1CCOC1)C(=O)N(C)C 70965645 375341075 /nfs/dbraw/zinc/34/10/75/375341075.db2.gz ZLMLZNQBODVSJZ-JGVFFNPUSA-N 0 3 186.255 -0.158 50 0 ABAAHN C[C@H](N[C@H]1CCOC1)C(=O)N(C)C 70965650 375341148 /nfs/dbraw/zinc/34/11/48/375341148.db2.gz ZLMLZNQBODVSJZ-YUMQZZPRSA-N 0 3 186.255 -0.158 50 0 ABAAHN CN(C)C(=O)N1CCCNCC1 82255555 375350772 /nfs/dbraw/zinc/35/07/72/375350772.db2.gz JSFINTBEXKFGPP-UHFFFAOYSA-N 0 3 171.244 -0.037 50 0 ABAAHN O=C1CCNCCOCCN1 521399233 375538975 /nfs/dbraw/zinc/53/89/75/375538975.db2.gz YQZLOMTYWMQMNS-UHFFFAOYSA-N 0 3 158.201 -0.888 50 0 ABAAHN CC1(C)CC(=O)NCCN1 521398836 375539053 /nfs/dbraw/zinc/53/90/53/375539053.db2.gz IFZVHAUMJFLUPY-UHFFFAOYSA-N 0 3 142.202 -0.126 50 0 in-vitro ABAAHN CCNC(=O)[C@H](CC)N1CCNCC1 585661683 375557998 /nfs/dbraw/zinc/55/79/98/375557998.db2.gz DRCXPGCQRKDMBE-VIFPVBQESA-N 0 3 199.298 -0.194 50 0 ABAAHN CN(C)C/C=C/C(=O)N1CCNCC1 585661715 375558353 /nfs/dbraw/zinc/55/83/53/375558353.db2.gz RFEODEILTMQEAI-ONEGZZNKSA-N 0 3 197.282 -0.464 50 0 ABAAHN C[C@@H](O)C(=N)NO 16082781 409314620 /nfs/dbraw/zinc/31/46/20/409314620.db2.gz TWQGERCRJDBWSY-UWTATZPHSA-N 0 3 104.109 -0.677 50 0 ABAAHN Clc1nccnc1NC1CNC1 409426130 410046151 /nfs/dbraw/zinc/04/61/51/410046151.db2.gz DBWBVWRURTXVIH-UHFFFAOYSA-N 0 3 184.630 0.514 50 0 ABAAHN CCNC(=O)OC1CNC1 86230756 573325409 /nfs/dbraw/zinc/32/54/09/573325409.db2.gz LRWYTBLXDHLWQW-UHFFFAOYSA-N 0 3 144.174 -0.296 50 0 ABAAHN Nc1cc(CO)nc(CO)c1 117786673 573370607 /nfs/dbraw/zinc/37/06/07/573370607.db2.gz DCTUDWALVLSNML-UHFFFAOYSA-N 0 3 154.169 -0.352 50 0 ABAAHN CS(=O)(=O)C[C@@H]1C[C@H](F)CN1 257819034 573485706 /nfs/dbraw/zinc/48/57/06/573485706.db2.gz FEVVTALQYMYXIB-WDSKDSINSA-N 0 3 181.232 -0.269 50 0 ABAAHN CCOCc1n[nH]c(CN)n1 84065229 573756253 /nfs/dbraw/zinc/75/62/53/573756253.db2.gz LDKOPBPEGJVCSV-UHFFFAOYSA-N 0 3 156.189 -0.200 50 0 ABAAHN O=c1cc2c(n[nH]1)CCNC2 8700316 518203629 /nfs/dbraw/zinc/20/36/29/518203629.db2.gz IIIDPTXDTHOYRK-UHFFFAOYSA-N 0 3 151.169 -0.172 50 0 in-vitro ABAAHN CC(C)n1cc(CN)c(=O)[nH]c1=O 257871503 519947894 /nfs/dbraw/zinc/94/78/94/519947894.db2.gz IISNKJLQUOTNRW-UHFFFAOYSA-N 0 3 183.211 -0.012 50 0 ABAAHN CCON(C)C(=O)CN 306462590 520226506 /nfs/dbraw/zinc/22/65/06/520226506.db2.gz AFZAZYSSWVHYEL-UHFFFAOYSA-N 0 3 132.163 -0.645 50 0 ABAAHN CNC(=O)c1ccc(CN)cn1 82563789 521809041 /nfs/dbraw/zinc/80/90/41/521809041.db2.gz DILRSYOBQDTVPT-UHFFFAOYSA-N 0 3 165.196 -0.100 50 0 ABAAHN COCCn1cc(CN)c(=O)[nH]c1=O 257931839 522085678 /nfs/dbraw/zinc/08/56/78/522085678.db2.gz PXBFNXNYWYVGHK-UHFFFAOYSA-N 0 3 199.210 -0.946 50 0 ABAAHN CCn1cc(CN)c(=O)[nH]c1=O 257882833 523369055 /nfs/dbraw/zinc/36/90/55/523369055.db2.gz KAGYRNLBYANLME-UHFFFAOYSA-N 0 3 169.184 -0.573 50 0 ABAAHN Cc1nc([C@H](N)C2(O)CNC2)cn1C 958528638 630063415 /nfs/dbraw/zinc/06/34/15/630063415.db2.gz XXLHKTSUKRRMRM-QMMMGPOBSA-N 0 3 196.254 -0.937 50 0 ABAAHN Cc1nc([C@@H](N)C2(O)CNC2)cn1C 958528637 630065202 /nfs/dbraw/zinc/06/52/02/630065202.db2.gz XXLHKTSUKRRMRM-MRVPVSSYSA-N 0 3 196.254 -0.937 50 0 ABAAHN O=c1ccnc(C2C[NH2+]C2)[n-]1 211864022 630384119 /nfs/dbraw/zinc/38/41/19/630384119.db2.gz BXAHLENADHQHHK-UHFFFAOYSA-N 0 3 151.169 -0.543 50 0 ABAAHN NCc1cc(C(N)=O)c2n1CCOC2 950756199 631156024 /nfs/dbraw/zinc/15/60/24/631156024.db2.gz WFYFEKCWNZIPBQ-UHFFFAOYSA-N 0 3 195.222 -0.424 50 0 ABAAHN N[C@H](c1nccs1)C1(O)CNC1 958527500 631163238 /nfs/dbraw/zinc/16/32/38/631163238.db2.gz AQGMDRYXFPITAV-RXMQYKEDSA-N 0 3 185.252 -0.523 50 0 ABAAHN CCn1cnc([C@H](N)C2(O)CNC2)c1 958528277 631163251 /nfs/dbraw/zinc/16/32/51/631163251.db2.gz PNOBBOIGBYECJE-QMMMGPOBSA-N 0 3 196.254 -0.763 50 0 ABAAHN Cn1cncc1[C@@H](N)C1(O)COC1 958527756 631163618 /nfs/dbraw/zinc/16/36/18/631163618.db2.gz GRCNXTWMBFIVDP-SSDOTTSWSA-N 0 3 183.211 -0.819 50 0 ABAAHN N[C@@H](c1ccns1)C1(O)CNC1 958528284 631163642 /nfs/dbraw/zinc/16/36/42/631163642.db2.gz PVRUMLUNYZQMPK-LURJTMIESA-N 0 3 185.252 -0.523 50 0 ABAAHN CCn1cnc([C@@H](N)C2(O)CNC2)c1 958528276 631163904 /nfs/dbraw/zinc/16/39/04/631163904.db2.gz PNOBBOIGBYECJE-MRVPVSSYSA-N 0 3 196.254 -0.763 50 0 ABAAHN N[C@@H](c1nccs1)C1(O)CNC1 958527501 631163923 /nfs/dbraw/zinc/16/39/23/631163923.db2.gz AQGMDRYXFPITAV-YFKPBYRVSA-N 0 3 185.252 -0.523 50 0 ABAAHN Cn1cncc1[C@H](N)C1(O)COC1 958527757 631164055 /nfs/dbraw/zinc/16/40/55/631164055.db2.gz GRCNXTWMBFIVDP-ZETCQYMHSA-N 0 3 183.211 -0.819 50 0 ABAAHN N[C@H](c1ccns1)C1(O)CNC1 958528285 631164070 /nfs/dbraw/zinc/16/40/70/631164070.db2.gz PVRUMLUNYZQMPK-ZCFIWIBFSA-N 0 3 185.252 -0.523 50 0 ABAAHN CC12CN3CCN(CC(C3)C1=O)C2 19339883 631172003 /nfs/dbraw/zinc/17/20/03/631172003.db2.gz ATWBKLXZBQLUHM-UHFFFAOYSA-N 0 3 180.251 -0.177 50 0 ABAAHN C[C@H]1NCN(CCN(C)C)C1=O 84443310 525012380 /nfs/dbraw/zinc/01/23/80/525012380.db2.gz QEHUQVCNWYOKPR-SSDOTTSWSA-N 0 3 171.244 -0.674 50 0 ABAAHN C[C@@H]1NCN(CCN(C)C)C1=O 84443312 525552092 /nfs/dbraw/zinc/55/20/92/525552092.db2.gz QEHUQVCNWYOKPR-ZETCQYMHSA-N 0 3 171.244 -0.674 50 0 ABAAHN O[C@H]1CCN(CCn2nccn2)C1 885939051 1224362075 /nfs/dbraw/zinc/36/20/75/1224362075.db2.gz PAUDMKOKVHKVFU-QMMMGPOBSA-N 0 3 182.227 -0.655 50 0 ABAAHN O[C@@H]1CCN(CCn2nccn2)C1 885939050 1224362587 /nfs/dbraw/zinc/36/25/87/1224362587.db2.gz PAUDMKOKVHKVFU-MRVPVSSYSA-N 0 3 182.227 -0.655 50 0 ABAAHN O=c1cc(N2CC[NH2+]CC2)[nH]c(=O)[n-]1 169676209 526334974 /nfs/dbraw/zinc/33/49/74/526334974.db2.gz ZBNRFCSXDQERJN-UHFFFAOYSA-N 0 3 196.210 -0.703 50 0 ABAAHN c1cc(N2CCNCC2)cnn1 90397371 526433321 /nfs/dbraw/zinc/43/33/21/526433321.db2.gz JLZJWSWUUOLXCR-UHFFFAOYSA-N 0 3 164.212 -0.114 50 0 ABAAHN Cc1noc(COC2CNC2)n1 62809742 526623340 /nfs/dbraw/zinc/62/33/40/526623340.db2.gz VMDNBXHKBPSAEK-UHFFFAOYSA-N 0 3 169.184 -0.134 50 0 ABAAHN NC1CN(CC(F)F)C1 82595762 527145518 /nfs/dbraw/zinc/14/55/18/527145518.db2.gz ZPWBDNIETFFTFF-UHFFFAOYSA-N 0 3 136.145 -0.106 50 0 ABAAHN NCCn1cnccc1=O 82598563 527200919 /nfs/dbraw/zinc/20/09/19/527200919.db2.gz BMPXAQFBGWZPTL-UHFFFAOYSA-N 0 3 139.158 -0.798 50 0 ABAAHN O=S1(=O)CC[C@@]2(CCN2)C1 84178825 527310932 /nfs/dbraw/zinc/31/09/32/527310932.db2.gz SGZORFSHPUFKAH-LURJTMIESA-N 0 3 161.226 -0.463 50 0 ABAAHN O=S1(=O)CC[C@]2(CCN2)C1 84178824 527313119 /nfs/dbraw/zinc/31/31/19/527313119.db2.gz SGZORFSHPUFKAH-ZCFIWIBFSA-N 0 3 161.226 -0.463 50 0 ABAAHN N[C@@H]1CCCN(c2ncc[nH]c2=O)C1 98096606 527348337 /nfs/dbraw/zinc/34/83/37/527348337.db2.gz UYLGXBDOJZYNTH-SSDOTTSWSA-N 0 3 194.238 -0.303 50 0 ABAAHN N[C@H]1CCCN(c2ncc[nH]c2=O)C1 98096605 527402313 /nfs/dbraw/zinc/40/23/13/527402313.db2.gz UYLGXBDOJZYNTH-ZETCQYMHSA-N 0 3 194.238 -0.303 50 0 ABAAHN O=c1[nH]ccnc1N1CCNCC1 67425349 527446517 /nfs/dbraw/zinc/44/65/17/527446517.db2.gz BBWVWTCMUVBTEQ-UHFFFAOYSA-N 0 3 180.211 -0.821 50 0 ABAAHN O=c1cc(N2CCNCC2)cc[nH]1 83254395 527482119 /nfs/dbraw/zinc/48/21/19/527482119.db2.gz DUBVXODCQGCVJX-UHFFFAOYSA-N 0 3 179.223 -0.216 50 0 ABAAHN CNc1nc(=NN)cc(C)[nH]1 507988 536421658 /nfs/dbraw/zinc/42/16/58/536421658.db2.gz BQDVABPXMCSZED-UHFFFAOYSA-N 0 3 153.189 -0.466 50 0 ABAAHN COc1ccc(N2CCNCC2)nn1 26421425 536704796 /nfs/dbraw/zinc/70/47/96/536704796.db2.gz UHUQMOCHDLJAKS-UHFFFAOYSA-N 0 3 194.238 -0.105 50 0 in-vitro ABAAHN COc1cnc(N2CCNCC2)nc1 26898764 537122355 /nfs/dbraw/zinc/12/23/55/537122355.db2.gz VQPUHMKNLJMEIB-UHFFFAOYSA-N 0 3 194.238 -0.105 50 0 ABAAHN O=C1NCCC2(CNC2)O1 685939376 537812887 /nfs/dbraw/zinc/81/28/87/537812887.db2.gz BIDDAHMNEKGQJD-UHFFFAOYSA-N 0 3 142.158 -0.542 50 0 ABAAHN NCc1cn(C2COC2)nn1 685945543 537814458 /nfs/dbraw/zinc/81/44/58/537814458.db2.gz PPZGGCLNWHBBNV-UHFFFAOYSA-N 0 3 154.173 -0.692 50 0 ABAAHN CN(C)C[C@H]1COCC1=O 685945705 537815823 /nfs/dbraw/zinc/81/58/23/537815823.db2.gz OXTVYRDTESDMTI-LURJTMIESA-N 0 3 143.186 -0.237 50 0 ABAAHN CN(C)C[C@@H]1COCC1=O 685945706 537816150 /nfs/dbraw/zinc/81/61/50/537816150.db2.gz OXTVYRDTESDMTI-ZCFIWIBFSA-N 0 3 143.186 -0.237 50 0 ABAAHN CNC(=O)[C@@H](CN)C(F)(F)F 685946825 537819080 /nfs/dbraw/zinc/81/90/80/537819080.db2.gz ODCLAEDJVNRTMA-GSVOUGTGSA-N 0 3 170.134 -0.130 50 0 ABAAHN CNC(=O)[C@H](CN)C(F)(F)F 685946827 537819238 /nfs/dbraw/zinc/81/92/38/537819238.db2.gz ODCLAEDJVNRTMA-VKHMYHEASA-N 0 3 170.134 -0.130 50 0 ABAAHN Cc1cc(=O)[n-]c(N2CC[C@@H]([NH3+])C2)n1 45946844 537858400 /nfs/dbraw/zinc/85/84/00/537858400.db2.gz QPLJBIPDUZFCJT-SSDOTTSWSA-N 0 3 194.238 -0.384 50 0 ABAAHN Cc1cc(=O)[n-]c(N2CC[C@H]([NH3+])C2)n1 45946841 537860976 /nfs/dbraw/zinc/86/09/76/537860976.db2.gz QPLJBIPDUZFCJT-ZETCQYMHSA-N 0 3 194.238 -0.384 50 0 ABAAHN CN1CCNC[C@@H]1CF 79424894 537876567 /nfs/dbraw/zinc/87/65/67/537876567.db2.gz FNZZDRCKDGOFLN-LURJTMIESA-N 0 3 132.182 -0.141 50 0 ABAAHN CN1CCNC[C@H]1CF 79424896 537876802 /nfs/dbraw/zinc/87/68/02/537876802.db2.gz FNZZDRCKDGOFLN-ZCFIWIBFSA-N 0 3 132.182 -0.141 50 0 ABAAHN Cn1nc2c(c1N)CNCC2 84309539 537906728 /nfs/dbraw/zinc/90/67/28/537906728.db2.gz ZEMXZEBXDXJJHY-UHFFFAOYSA-N 0 3 152.201 -0.352 50 0 ABAAHN CO[C@@]1(CN)CCS(=O)(=O)C1 85100175 537912645 /nfs/dbraw/zinc/91/26/45/537912645.db2.gz BVJYFWHUCYNCFL-ZCFIWIBFSA-N 0 3 179.241 -0.851 50 0 ABAAHN CO[C@]1(CN)CCS(=O)(=O)C1 85100173 537913499 /nfs/dbraw/zinc/91/34/99/537913499.db2.gz BVJYFWHUCYNCFL-LURJTMIESA-N 0 3 179.241 -0.851 50 0 ABAAHN COCCO[C@H]1COC[C@@H]1N 725255293 537916924 /nfs/dbraw/zinc/91/69/24/537916924.db2.gz KDZMMKXRTGHOCT-BQBZGAKWSA-N 0 3 161.201 -0.625 50 0 ABAAHN COCCO[C@H]1COC[C@H]1N 725255301 537918463 /nfs/dbraw/zinc/91/84/63/537918463.db2.gz KDZMMKXRTGHOCT-RQJHMYQMSA-N 0 3 161.201 -0.625 50 0 ABAAHN COCCO[C@@H]1COC[C@H]1N 725255297 537918511 /nfs/dbraw/zinc/91/85/11/537918511.db2.gz KDZMMKXRTGHOCT-RNFRBKRXSA-N 0 3 161.201 -0.625 50 0 ABAAHN COCCO[C@@H]1COC[C@@H]1N 725255295 537920305 /nfs/dbraw/zinc/92/03/05/537920305.db2.gz KDZMMKXRTGHOCT-NKWVEPMBSA-N 0 3 161.201 -0.625 50 0 ABAAHN Cn1nccc1-c1n[nH]nc1CN 725257188 537921531 /nfs/dbraw/zinc/92/15/31/537921531.db2.gz IMRMLUVCWSMOIZ-UHFFFAOYSA-N 0 3 178.199 -0.336 50 0 ABAAHN CN1C(C)(C)[C@H](N)CS1(=O)=O 725266691 537928746 /nfs/dbraw/zinc/92/87/46/537928746.db2.gz JNEXZHZDSFCKPS-RXMQYKEDSA-N 0 3 178.257 -0.633 50 0 ABAAHN CN1C(C)(C)[C@@H](N)CS1(=O)=O 725266692 537929701 /nfs/dbraw/zinc/92/97/01/537929701.db2.gz JNEXZHZDSFCKPS-YFKPBYRVSA-N 0 3 178.257 -0.633 50 0 ABAAHN NC(=O)[C@]12C[C@H]1CCCN2 140380008 537993219 /nfs/dbraw/zinc/99/32/19/537993219.db2.gz AKHNEDGQGKATTE-VDTYLAMSSA-N 0 3 140.186 -0.386 50 0 ABAAHN O=C1CCCN1N1CCNCC1 149797487 538006660 /nfs/dbraw/zinc/00/66/60/538006660.db2.gz GNPSSNHHJJHBSZ-UHFFFAOYSA-N 0 3 169.228 -0.571 50 0 ABAAHN NC[C@@H](C(N)=O)C(F)(F)F 215235363 541316437 /nfs/dbraw/zinc/31/64/37/541316437.db2.gz OXKKWMVWRRYETM-REOHCLBHSA-N 0 3 156.107 -0.391 50 0 ABAAHN NC[C@H](C(N)=O)C(F)(F)F 215235413 541316839 /nfs/dbraw/zinc/31/68/39/541316839.db2.gz OXKKWMVWRRYETM-UWTATZPHSA-N 0 3 156.107 -0.391 50 0 ABAAHN COC(=O)c1nc2c([nH]1)CNCC2 238421063 541325661 /nfs/dbraw/zinc/32/56/61/541325661.db2.gz VWUKGOXSABNAEC-UHFFFAOYSA-N 0 3 181.195 -0.158 50 0 ABAAHN CN1CC(C)(CO)C1 144236996 573445127 /nfs/dbraw/zinc/44/51/27/573445127.db2.gz UADFQHVHTJXUKB-UHFFFAOYSA-N 0 3 115.176 -0.070 50 0 ABAAHN CN1CCc2nc(CN)ncc2C1 107459269 573621500 /nfs/dbraw/zinc/62/15/00/573621500.db2.gz KIQLOMPHBLONMJ-UHFFFAOYSA-N 0 3 178.239 -0.077 50 0 ABAAHN CCOC(=O)[C@H]1CNCC[C@@H]1O 142951871 573725173 /nfs/dbraw/zinc/72/51/73/573725173.db2.gz FCPPZCUHDJKYJM-BQBZGAKWSA-N 0 3 173.212 -0.480 50 0 ABAAHN OC1(c2cccnc2)CNC1 84328151 573830157 /nfs/dbraw/zinc/83/01/57/573830157.db2.gz XIFGIMFELKZYKE-UHFFFAOYSA-N 0 3 150.181 -0.128 50 0 ABAAHN CCC(=O)N1CC(N[C@H]2CCOC2)C1 1157007413 760709771 /nfs/dbraw/zinc/70/97/71/760709771.db2.gz XCVUXNHCNSKJKH-QMMMGPOBSA-N 0 3 198.266 -0.014 50 0 ABAAHN CCC(=O)N1CC(N[C@@H]2CCOC2)C1 1157007412 760714431 /nfs/dbraw/zinc/71/44/31/760714431.db2.gz XCVUXNHCNSKJKH-MRVPVSSYSA-N 0 3 198.266 -0.014 50 0 ABAAHN OC[C@@H]1C[C@@H]2NCCO[C@H]2C1 91305773 1169126829 /nfs/dbraw/zinc/12/68/29/1169126829.db2.gz QPULIRHEUKZFAT-CSMHCCOUSA-N 0 3 157.213 -0.254 50 0 ABAAHN OC[C@@H]1C[C@H]2NCCO[C@@H]2C1 109163912 1169145401 /nfs/dbraw/zinc/14/54/01/1169145401.db2.gz QPULIRHEUKZFAT-BWZBUEFSSA-N 0 3 157.213 -0.254 50 0 ABAAHN OC[C@H]1C[C@@H]2OCCN[C@@H]2C1 109163917 1169146004 /nfs/dbraw/zinc/14/60/04/1169146004.db2.gz QPULIRHEUKZFAT-PRJMDXOYSA-N 0 3 157.213 -0.254 50 0 ABAAHN NCc1ccsc1S(N)(=O)=O 713583463 674014424 /nfs/dbraw/zinc/01/44/24/674014424.db2.gz DCWPOCAECDVEOW-UHFFFAOYSA-N 0 3 192.265 -0.146 50 0 ABAAHN COC(=O)[C@H]1CN(C)CC[C@@H]1O 163742776 1169270305 /nfs/dbraw/zinc/27/03/05/1169270305.db2.gz NNCYQJJMEIPJOH-BQBZGAKWSA-N 0 3 173.212 -0.528 50 0 ABAAHN COC(=O)[C@H]1CN(C)CC[C@H]1O 163742640 1169270784 /nfs/dbraw/zinc/27/07/84/1169270784.db2.gz NNCYQJJMEIPJOH-NKWVEPMBSA-N 0 3 173.212 -0.528 50 0 ABAAHN COCC(N)(COC)COC 39136137 571787649 /nfs/dbraw/zinc/78/76/49/571787649.db2.gz XBKZIQVDCOXXNK-UHFFFAOYSA-N 0 3 163.217 -0.377 50 0 ABAAHN C[C@H](N)CS(=O)(=O)N(C)C 41168083 571979220 /nfs/dbraw/zinc/97/92/20/571979220.db2.gz HNXKPJCKCHQTRU-YFKPBYRVSA-N 0 3 166.246 -0.775 50 0 ABAAHN CCN1C(=O)N=NC1CN 17811216 572117946 /nfs/dbraw/zinc/11/79/46/572117946.db2.gz MGQMRDFAJTVBIB-UHFFFAOYSA-N 0 3 142.162 -0.538 50 0 ABAAHN O=S1(=O)N=C2CCNCC2=CN1 725343537 572244819 /nfs/dbraw/zinc/24/48/19/572244819.db2.gz WWBGKXSDIZLAHZ-UHFFFAOYSA-N 0 3 187.224 -0.847 50 0 ABAAHN CC(C)(C)OC(=O)CN1CC(N)C1 83635866 572357416 /nfs/dbraw/zinc/35/74/16/572357416.db2.gz RISBMFPMWCRDQI-UHFFFAOYSA-N 0 3 186.255 -0.029 50 0 ABAAHN CCOC(=O)c1nnc(C2C[NH2+]C2)[n-]1 86194564 572885521 /nfs/dbraw/zinc/88/55/21/572885521.db2.gz UDIQGFZHALFBFA-UHFFFAOYSA-N 0 3 196.210 -0.332 50 0 ABAAHN COCCC[C@H](N)C(=O)N(C)C 88002478 572917671 /nfs/dbraw/zinc/91/76/71/572917671.db2.gz XFBINILEKSPZET-ZETCQYMHSA-N 0 3 174.244 -0.172 50 0 ABAAHN CNC[C@@H]1CCCS1(=O)=O 87971720 573032307 /nfs/dbraw/zinc/03/23/07/573032307.db2.gz GHYYKQBBQATLQQ-LURJTMIESA-N 0 3 163.242 -0.217 50 0 ABAAHN CNC[C@H]1CCCS1(=O)=O 87971722 573033624 /nfs/dbraw/zinc/03/36/24/573033624.db2.gz GHYYKQBBQATLQQ-ZCFIWIBFSA-N 0 3 163.242 -0.217 50 0 ABAAHN COCCC[C@@H](N)C(=O)N(C)C 88002477 573038714 /nfs/dbraw/zinc/03/87/14/573038714.db2.gz XFBINILEKSPZET-SSDOTTSWSA-N 0 3 174.244 -0.172 50 0 ABAAHN NC1(c2nc[nH]n2)CC1 104599167 573060000 /nfs/dbraw/zinc/06/00/00/573060000.db2.gz CEUPVKNOTXCHDD-UHFFFAOYSA-N 0 3 124.147 -0.248 50 0 ABAAHN NC1(c2nnc[nH]2)CC1 104599167 573060004 /nfs/dbraw/zinc/06/00/04/573060004.db2.gz CEUPVKNOTXCHDD-UHFFFAOYSA-N 0 3 124.147 -0.248 50 0 ABAAHN OCCCNC1COC1 82488021 573075075 /nfs/dbraw/zinc/07/50/75/573075075.db2.gz DFKLSCWEZOSLMI-UHFFFAOYSA-N 0 3 131.175 -0.643 50 0 ABAAHN C[C@H]1CN(C)CCC(=O)N1 104619908 573077336 /nfs/dbraw/zinc/07/73/36/573077336.db2.gz DVSHPMIXMXSGQT-LURJTMIESA-N 0 3 142.202 -0.173 50 0 ABAAHN C[C@@H]1CN(C)CCC(=O)N1 104619904 573078940 /nfs/dbraw/zinc/07/89/40/573078940.db2.gz DVSHPMIXMXSGQT-ZCFIWIBFSA-N 0 3 142.202 -0.173 50 0 ABAAHN C[C@H]1NC(=O)OC12CNC2 104631245 573095840 /nfs/dbraw/zinc/09/58/40/573095840.db2.gz KZJNHBYSDHVIIL-SCSAIBSYSA-N 0 3 142.158 -0.543 50 0 ABAAHN CC(C)[C@@H]1NC(=O)C[C@H]1N 76575574 573882901 /nfs/dbraw/zinc/88/29/01/573882901.db2.gz AEPSAOLIERMLCO-VDTYLAMSSA-N 0 3 142.202 -0.142 50 0 ABAAHN CO[C@@]1(CN)CCCS(=O)(=O)C1 85100049 573981167 /nfs/dbraw/zinc/98/11/67/573981167.db2.gz GFSFSHPUXQHPLV-SSDOTTSWSA-N 0 3 193.268 -0.461 50 0 ABAAHN CO[C@]1(CN)CCCS(=O)(=O)C1 85100047 573981924 /nfs/dbraw/zinc/98/19/24/573981924.db2.gz GFSFSHPUXQHPLV-ZETCQYMHSA-N 0 3 193.268 -0.461 50 0 ABAAHN CC(C)NC(=O)[C@@H](C)N 19518617 486713122 /nfs/dbraw/zinc/71/31/22/486713122.db2.gz QIVCLSJTIRCGKW-RXMQYKEDSA-N 0 3 130.191 -0.142 50 0 in-vitro ABAAHN C[C@](N)(Cn1cccn1)C(N)=O 45434991 486730573 /nfs/dbraw/zinc/73/05/73/486730573.db2.gz OXWOLNHCKIZWHK-ZETCQYMHSA-N 0 3 168.200 -0.914 50 0 ABAAHN N[C@@H](CC1(CC[NH3+])N=N1)C(=O)[O-] 669679115 486730894 /nfs/dbraw/zinc/73/08/94/486730894.db2.gz CQTOOIGELCPQPJ-BYPYZUCNSA-N 0 3 172.188 -0.701 50 0 ABAAHN C[C@@](N)(Cn1cccn1)C(N)=O 45434988 486731200 /nfs/dbraw/zinc/73/12/00/486731200.db2.gz OXWOLNHCKIZWHK-SSDOTTSWSA-N 0 3 168.200 -0.914 50 0 ABAAHN OC[C@@H](O)CNCCC(F)(F)F 63100194 486769287 /nfs/dbraw/zinc/76/92/87/486769287.db2.gz XVHRUYSKNBDAKC-YFKPBYRVSA-N 0 3 187.161 -0.118 50 0 in-vitro ABAAHN NC(=O)C(N)C(F)(F)F 78412136 486803031 /nfs/dbraw/zinc/80/30/31/486803031.db2.gz ZHRQXSXRGWVBMS-SFOWXEAESA-N 0 3 142.080 -0.639 50 0 ABAAHN NC(=O)C(N)C(F)(F)F 78412137 486803342 /nfs/dbraw/zinc/80/33/42/486803342.db2.gz ZHRQXSXRGWVBMS-PVQJCKRUSA-N 0 3 142.080 -0.639 50 0 ABAAHN C[C@H](N)c1cn(C)nn1 82848152 486827650 /nfs/dbraw/zinc/82/76/50/486827650.db2.gz CPIUETQFTNIZMQ-BYPYZUCNSA-N 0 3 126.163 -0.165 50 0 ABAAHN CNC(=O)C1(N)CCOCC1 116410518 486926703 /nfs/dbraw/zinc/92/67/03/486926703.db2.gz NLTKNSYKTHFFMK-UHFFFAOYSA-N 0 3 158.201 -0.760 50 0 ABAAHN OCCNC[C@@H](O)c1cccnc1 238705140 487110427 /nfs/dbraw/zinc/11/04/27/487110427.db2.gz ZTYSDWLGFVSSBW-SECBINFHSA-N 0 3 182.223 -0.303 50 0 ABAAHN OCCNC[C@H](O)c1cccnc1 238705419 487110439 /nfs/dbraw/zinc/11/04/39/487110439.db2.gz ZTYSDWLGFVSSBW-VIFPVBQESA-N 0 3 182.223 -0.303 50 0 ABAAHN