smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC[NH2+]Cc1ccccn1 6859293 534996641 /nfs/dbraw/zinc/99/66/41/534996641.db2.gz QITSQALWCOCGRV-UHFFFAOYSA-N 1 0 192.306 2.752 40 0 AFABRO Cc1nc(C[NH2+]C(C)(C)C)sc1C 49811913 537858644 /nfs/dbraw/zinc/85/86/44/537858644.db2.gz CIWQXZYLXPISTH-UHFFFAOYSA-N 1 0 198.335 2.648 40 0 AFABRO CC(C)CC[C@H](C)[NH2+]C1CSC1 379310955 538338341 /nfs/dbraw/zinc/33/83/41/538338341.db2.gz DNMRHAACUQDIFG-VIFPVBQESA-N 1 0 187.352 2.516 40 0 AFABRO CC(C)CC[C@@H](C)[NH2+]C1CSC1 379310954 538339290 /nfs/dbraw/zinc/33/92/90/538339290.db2.gz DNMRHAACUQDIFG-SECBINFHSA-N 1 0 187.352 2.516 40 0 AFABRO CC(C)(C)CCC[NH2+]C1CSC1 379319030 538341479 /nfs/dbraw/zinc/34/14/79/538341479.db2.gz OBBYKUCUDXSTCG-UHFFFAOYSA-N 1 0 187.352 2.518 40 0 AFABRO CCC[NH+](CCC)C[Si](C)(C)C 169794347 541313745 /nfs/dbraw/zinc/31/37/45/541313745.db2.gz OBZGQOSZPUAJEK-UHFFFAOYSA-N 1 0 187.403 2.986 40 0 AFABRO Cc1ccc(C(C)(C)C)cc1C[NH3+] 41200105 571981145 /nfs/dbraw/zinc/98/11/45/571981145.db2.gz JZFPPHPCYYGTKH-UHFFFAOYSA-N 1 0 177.291 2.751 40 0 AFABRO CCCCc1ccc(C2C[NH2+]C2)cc1 71500514 572158070 /nfs/dbraw/zinc/15/80/70/572158070.db2.gz MOPBCZTUUWHTFW-UHFFFAOYSA-N 1 0 189.302 2.716 40 0 AFABRO Cc1cc2c(cc1C)[C@H]([NH3+])CCC2 95786735 573567083 /nfs/dbraw/zinc/56/70/83/573567083.db2.gz GOGRYBOOASLTFR-GFCCVEGCSA-N 1 0 175.275 2.640 40 0 AFABRO [NH3+]C1(c2cccc(Cl)c2F)CCC1 115990429 573235866 /nfs/dbraw/zinc/23/58/66/573235866.db2.gz UQHDACRCZIGKMV-UHFFFAOYSA-N 1 0 199.656 2.817 40 0 AFABRO FC1(F)CC[NH2+][C@H](c2ccccc2)C1 107256740 573452153 /nfs/dbraw/zinc/45/21/53/573452153.db2.gz QHPYSSMVDHZFPF-JTQLQIEISA-N 1 0 197.228 2.746 40 0 AFABRO CCc1cccc(C2CC[NH2+]CC2)c1 86492571 573460645 /nfs/dbraw/zinc/46/06/45/573460645.db2.gz WTAVYOSGASBTEM-UHFFFAOYSA-N 1 0 189.302 2.716 40 0 AFABRO [NH3+]CC1(c2ccc3ccccc3c2)CC1 257896156 573906154 /nfs/dbraw/zinc/90/61/54/573906154.db2.gz YADRRSACJDVQRA-UHFFFAOYSA-N 1 0 197.281 2.830 40 0 AFABRO C[NH2+]CCCCc1ccc(Cl)cc1 19788128 1169059792 /nfs/dbraw/zinc/05/97/92/1169059792.db2.gz QCISWKFZSAKPSG-UHFFFAOYSA-N 1 0 197.709 2.882 40 0 AFABRO CC[C@@H]([NH3+])[C@H]1C=CCc2ccccc21 85345185 1169118584 /nfs/dbraw/zinc/11/85/84/1169118584.db2.gz JBSTWEXKDRCOHB-QWHCGFSZSA-N 1 0 187.286 2.620 40 0 AFABRO CC[C@H]([NH3+])[C@@H]1C=CCc2ccccc21 85345180 1169119614 /nfs/dbraw/zinc/11/96/14/1169119614.db2.gz JBSTWEXKDRCOHB-OLZOCXBDSA-N 1 0 187.286 2.620 40 0 AFABRO CC[C@@H]([NH3+])[C@@H]1C=CCc2ccccc21 85345182 1169119968 /nfs/dbraw/zinc/11/99/68/1169119968.db2.gz JBSTWEXKDRCOHB-CHWSQXEVSA-N 1 0 187.286 2.620 40 0 AFABRO CC[C@H]([NH3+])[C@H]1C=CCc2ccccc21 85345183 1169120231 /nfs/dbraw/zinc/12/02/31/1169120231.db2.gz JBSTWEXKDRCOHB-STQMWFEESA-N 1 0 187.286 2.620 40 0 AFABRO CC[C@H]([NH3+])c1ccc(C)cc1F 95675090 1169130070 /nfs/dbraw/zinc/13/00/70/1169130070.db2.gz NHPJJYXBJGTVAD-JTQLQIEISA-N 1 0 167.227 2.544 40 0 AFABRO CC(C)CC[NH2+][C@@H]1CSC1(C)C 388401770 1169625052 /nfs/dbraw/zinc/62/50/52/1169625052.db2.gz OROAUWSEVHWFEY-SECBINFHSA-N 1 0 187.352 2.516 40 0 AFABRO CC(C)CC[NH2+][C@H]1CSC1(C)C 388401781 1169625149 /nfs/dbraw/zinc/62/51/49/1169625149.db2.gz OROAUWSEVHWFEY-VIFPVBQESA-N 1 0 187.352 2.516 40 0 AFABRO CC(C)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 197556007 566276348 /nfs/dbraw/zinc/27/63/48/566276348.db2.gz NZWIHEGJSLUPGT-DCAQKATOSA-N 1 0 167.296 2.563 40 0 AFABRO CC(C)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1 197556026 566276412 /nfs/dbraw/zinc/27/64/12/566276412.db2.gz NZWIHEGJSLUPGT-VWYCJHECSA-N 1 0 167.296 2.563 40 0 AFABRO CC([NH3+])c1cccc(C(F)(F)F)c1 1560403850 1170662251 /nfs/dbraw/zinc/66/22/51/1170662251.db2.gz UHJKWBVSJBVZFP-UHFFFAOYSA-N 1 0 188.172 2.564 40 0 AFABRO CC([NH3+])c1cccc2ccccc12 1560404612 1170662509 /nfs/dbraw/zinc/66/25/09/1170662509.db2.gz UAXCBAGIYIVXGK-UHFFFAOYSA-N 1 0 170.235 2.698 40 0 AFABRO CC1=C2C=C(Cl)C=CC2CC[NH2+]C1 1560410845 1170662981 /nfs/dbraw/zinc/66/29/81/1170662981.db2.gz RCPUPSMSNAIMLH-UHFFFAOYSA-N 1 0 194.685 2.563 40 0 AFABRO Cc1ccc(C)n1[C@H]1CCCC[C@@H]1[NH3+] 41054505 571971773 /nfs/dbraw/zinc/97/17/73/571971773.db2.gz MVHWBCPGJWWEQG-RYUDHWBXSA-N 1 0 192.306 2.547 40 0 AFABRO C[C@@H]1[NH2+]CCC[C@H]1c1ccccc1 39238488 571999226 /nfs/dbraw/zinc/99/92/26/571999226.db2.gz KSUHZKBRVSSLDY-CMPLNLGQSA-N 1 0 175.275 2.542 40 0 AFABRO CC(C)c1ccc2c(c1)[C@H]([NH3+])[C@@H](C)O2 43641841 572204611 /nfs/dbraw/zinc/20/46/11/572204611.db2.gz IWIDMIHQHQZOTL-PRHODGIISA-N 1 0 191.274 2.591 40 0 AFABRO CC(C)c1ccc2c(c1)[C@H]([NH3+])[C@H](C)O2 43641842 572204960 /nfs/dbraw/zinc/20/49/60/572204960.db2.gz IWIDMIHQHQZOTL-QPUJVOFHSA-N 1 0 191.274 2.591 40 0 AFABRO CC(C)c1ccc2c(c1)[C@@H]([NH3+])[C@@H](C)O2 43641839 572204996 /nfs/dbraw/zinc/20/49/96/572204996.db2.gz IWIDMIHQHQZOTL-PELKAZGASA-N 1 0 191.274 2.591 40 0 AFABRO CC(C)c1ccc2c(c1)[C@@H]([NH3+])[C@H](C)O2 43641840 572205641 /nfs/dbraw/zinc/20/56/41/572205641.db2.gz IWIDMIHQHQZOTL-UFBFGSQYSA-N 1 0 191.274 2.591 40 0 AFABRO Cc1cc(CCC[NH3+])ccc1Cl 44280150 572381616 /nfs/dbraw/zinc/38/16/16/572381616.db2.gz PCKSFLUZMXGJCL-UHFFFAOYSA-N 1 0 183.682 2.540 40 0 AFABRO Cc1ccc(C2C[NH2+]C2)c2ccccc12 238479475 572738477 /nfs/dbraw/zinc/73/84/77/572738477.db2.gz IFUWAUMXQAMQBA-UHFFFAOYSA-N 1 0 197.281 2.835 40 0 AFABRO Cc1ccc2ccccc2c1C1C[NH2+]C1 238529321 572780977 /nfs/dbraw/zinc/78/09/77/572780977.db2.gz CBJRPORAFJDGKK-UHFFFAOYSA-N 1 0 197.281 2.835 40 0 AFABRO CC[C@@H]([NH3+])c1c(F)cccc1Cl 82391538 573017661 /nfs/dbraw/zinc/01/76/61/573017661.db2.gz KNPHOMUTQLDOAF-MRVPVSSYSA-N 1 0 187.645 2.889 40 0 AFABRO C[C@@H]1CC(c2ccccc2)C[C@@H](C)[NH2+]1 114547957 573087817 /nfs/dbraw/zinc/08/78/17/573087817.db2.gz KTXBCBJATYRXIA-GHMZBOCLSA-N 1 0 189.302 2.931 40 0 AFABRO C[C@H]1CC(c2ccccc2)C[C@H](C)[NH2+]1 114547960 573092188 /nfs/dbraw/zinc/09/21/88/573092188.db2.gz KTXBCBJATYRXIA-QWRGUYRKSA-N 1 0 189.302 2.931 40 0 AFABRO Cc1ccc(F)cc1C1(C[NH3+])CCC1 257960420 573175528 /nfs/dbraw/zinc/17/55/28/573175528.db2.gz BVKFRLLPLLZRSC-UHFFFAOYSA-N 1 0 193.265 2.515 40 0 AFABRO Cc1cc(F)cc(C2(C[NH3+])CCC2)c1 258021617 573437519 /nfs/dbraw/zinc/43/75/19/573437519.db2.gz IFTHKNVCSGJJDV-UHFFFAOYSA-N 1 0 193.265 2.515 40 0 AFABRO FC1(F)CC[NH2+][C@@H](c2ccccc2)C1 107256742 573450473 /nfs/dbraw/zinc/45/04/73/573450473.db2.gz QHPYSSMVDHZFPF-SNVBAGLBSA-N 1 0 197.228 2.746 40 0 AFABRO [NH3+][C@H]1CCC(F)(F)c2ccccc21 107270999 573461793 /nfs/dbraw/zinc/46/17/93/573461793.db2.gz WFHLIRLZMYBECO-VIFPVBQESA-N 1 0 183.201 2.572 40 0 AFABRO Cc1ccc([C@H](C)[NH3+])c(Cl)c1 83593032 573564137 /nfs/dbraw/zinc/56/41/37/573564137.db2.gz PJFZTYSTOJIEFB-ZETCQYMHSA-N 1 0 169.655 2.668 40 0 AFABRO Cc1cc(F)cc(C2([NH3+])CCCC2)c1 86692884 573578763 /nfs/dbraw/zinc/57/87/63/573578763.db2.gz WCBVUDUFPLIGGJ-UHFFFAOYSA-N 1 0 193.265 2.862 40 0 AFABRO CC[C@@H](C)C[NH2+][C@H]1CSC1(C)C 388485143 487259613 /nfs/dbraw/zinc/25/96/13/487259613.db2.gz YWRUNARVQAJHHC-BDAKNGLRSA-N 1 0 187.352 2.516 40 0 AFABRO CCC[C@H](C)[NH2+][C@H]1CSC1(C)C 388462063 487259847 /nfs/dbraw/zinc/25/98/47/487259847.db2.gz HBQJGPXJGAKLGT-IUCAKERBSA-N 1 0 187.352 2.659 40 0 AFABRO CC[C@H](C)C[NH2+][C@@H]1CSC1(C)C 388485144 487259853 /nfs/dbraw/zinc/25/98/53/487259853.db2.gz YWRUNARVQAJHHC-DTWKUNHWSA-N 1 0 187.352 2.516 40 0 AFABRO CC[C@H](C)C[NH2+][C@H]1CSC1(C)C 388485145 487259963 /nfs/dbraw/zinc/25/99/63/487259963.db2.gz YWRUNARVQAJHHC-IUCAKERBSA-N 1 0 187.352 2.516 40 0 AFABRO CCC[C@@H](C)[NH2+][C@H]1CSC1(C)C 388462048 487260077 /nfs/dbraw/zinc/26/00/77/487260077.db2.gz HBQJGPXJGAKLGT-BDAKNGLRSA-N 1 0 187.352 2.659 40 0 AFABRO CC[C@@H](C)C[NH2+][C@@H]1CSC1(C)C 388485146 487260096 /nfs/dbraw/zinc/26/00/96/487260096.db2.gz YWRUNARVQAJHHC-RKDXNWHRSA-N 1 0 187.352 2.516 40 0 AFABRO CCC[C@H](C)[NH2+][C@@H]1CSC1(C)C 388462053 487260110 /nfs/dbraw/zinc/26/01/10/487260110.db2.gz HBQJGPXJGAKLGT-DTWKUNHWSA-N 1 0 187.352 2.659 40 0 AFABRO CCC[C@@H](C)[NH2+][C@@H]1CSC1(C)C 388462069 487260119 /nfs/dbraw/zinc/26/01/19/487260119.db2.gz HBQJGPXJGAKLGT-RKDXNWHRSA-N 1 0 187.352 2.659 40 0 AFABRO FC1(F)CCC2(CCC[NH2+]C2)CC1 213403475 583458545 /nfs/dbraw/zinc/45/85/45/583458545.db2.gz KOYPSSSFGXVENP-UHFFFAOYSA-N 1 0 189.249 2.566 40 0 AFABRO Cc1ccc(N2CCCC2=[NH2+])cc1 20368441 1188767291 /nfs/dbraw/zinc/76/72/91/1188767291.db2.gz NVYUVQGRBXCTMX-UHFFFAOYSA-N 1 0 174.247 2.572 40 0 AFABRO Cc1cc(C)c(CC[NH+](C)C)c(C)c1 1555454 342947003 /nfs/dbraw/zinc/94/70/03/342947003.db2.gz WBBMOEMRYWPDKQ-UHFFFAOYSA-N 1 0 191.318 2.716 40 0 AFABRO CCCCCC[C@@H](C)[NH2+]C 1562241 342947508 /nfs/dbraw/zinc/94/75/08/342947508.db2.gz QJJSEMYNBHHRDI-SECBINFHSA-N 1 0 143.274 2.565 40 0 AFABRO CCCC[N@@H+]1CCc2ccccc2C1 1663977 342955181 /nfs/dbraw/zinc/95/51/81/342955181.db2.gz QDRWTFOJAASVDI-UHFFFAOYSA-N 1 0 189.302 2.845 40 0 AFABRO Cc1cc(C)c(C)c(C[NH+](C)C)c1 1664063 342955197 /nfs/dbraw/zinc/95/51/97/342955197.db2.gz DZQRKEUOXFGRJI-UHFFFAOYSA-N 1 0 177.291 2.673 40 0 AFABRO CC(C)[C@H]1CC[C@H](C)CC[N@@H+]1C 1675302 342956768 /nfs/dbraw/zinc/95/67/68/342956768.db2.gz RYTGNQQRMITKOV-WDEREUQCSA-N 1 0 169.312 2.763 40 0 AFABRO CCCC[N@@H+]1C[C@H]2CC=CC[C@H]2C1 1682877 342958126 /nfs/dbraw/zinc/95/81/26/342958126.db2.gz DZWKCGBJDRQHFU-TXEJJXNPSA-N 1 0 179.307 2.685 40 0 AFABRO Cc1cc[n+](CCc2ccccc2)cc1 1668354 342955998 /nfs/dbraw/zinc/95/59/98/342955998.db2.gz VYNDWAKONRLQCY-UHFFFAOYSA-N 1 0 198.289 2.525 40 0 AFABRO Cc1ccc[n+](CCc2ccccc2)c1 1668353 342956015 /nfs/dbraw/zinc/95/60/15/342956015.db2.gz WQMOZOCKYDJCSM-UHFFFAOYSA-N 1 0 198.289 2.525 40 0 AFABRO CCC(=[NH2+])C1CCCCC1 1716850 342961718 /nfs/dbraw/zinc/96/17/18/342961718.db2.gz MHPFBFLLXDQSPP-UHFFFAOYSA-N 1 0 139.242 2.996 40 0 AFABRO Cc1ccc([C@@H]([NH3+])C2CC2)c(C)c1 3739123 342984498 /nfs/dbraw/zinc/98/44/98/342984498.db2.gz MTHDHHKEPLZOAB-LBPRGKRZSA-N 1 0 175.275 2.713 40 0 AFABRO CCc1ccc(NC2=[NH+]CCC2)cc1 3866617 342985439 /nfs/dbraw/zinc/98/54/39/342985439.db2.gz NHNASUWQMTUPGC-UHFFFAOYSA-N 1 0 188.274 2.853 40 0 AFABRO Cc1c(C)c(C)c(CC[NH3+])c(C)c1C 4323626 342990376 /nfs/dbraw/zinc/99/03/76/342990376.db2.gz JFLFQSJPOUSVCM-UHFFFAOYSA-N 1 0 191.318 2.730 40 0 AFABRO CC(C)[C@@H]1CC[C@@H](C)CC[N@@H+]1C 4801977 342995789 /nfs/dbraw/zinc/99/57/89/342995789.db2.gz RYTGNQQRMITKOV-MNOVXSKESA-N 1 0 169.312 2.763 40 0 AFABRO CCc1c(C)[nH]c(C2=[NH+]CCC2)c1C 4934513 342996869 /nfs/dbraw/zinc/99/68/69/342996869.db2.gz HSDSNAURNKPBEI-UHFFFAOYSA-N 1 0 190.290 2.777 40 0 AFABRO CC(C)[C@H](c1ccccc1)[NH+](C)C 5458027 343003157 /nfs/dbraw/zinc/00/31/57/343003157.db2.gz CWZPRYKKVKAJIU-GFCCVEGCSA-N 1 0 177.291 2.945 40 0 AFABRO C[C@H]1CCCC[N@@H+]1CC(C)(C)C 5521583 343004309 /nfs/dbraw/zinc/00/43/09/343004309.db2.gz LJSAUTVFLKRYFD-JTQLQIEISA-N 1 0 169.312 2.907 40 0 AFABRO CC[C@@H](c1ccccc1)[NH+](C)C 5599111 343005545 /nfs/dbraw/zinc/00/55/45/343005545.db2.gz NKNKIKKRCHVEGU-NSHDSACASA-N 1 0 163.264 2.699 40 0 AFABRO Cc1ccc(C)c([C@@H](C)CC[NH3+])c1 11629500 343023520 /nfs/dbraw/zinc/02/35/20/343023520.db2.gz YXPKPYKXPSAHEA-NSHDSACASA-N 1 0 177.291 2.756 40 0 AFABRO Cc1ccc(C)c([C@H](C)CC[NH3+])c1 11629501 343023521 /nfs/dbraw/zinc/02/35/21/343023521.db2.gz YXPKPYKXPSAHEA-LLVKDONJSA-N 1 0 177.291 2.756 40 0 AFABRO Cc1ccc(C)c(CC[C@H](C)[NH3+])c1 11631308 343023569 /nfs/dbraw/zinc/02/35/69/343023569.db2.gz SNYGPUXJAOGZOC-NSHDSACASA-N 1 0 177.291 2.583 40 0 AFABRO CCc1ccc(CC[C@@H](C)[NH2+]C)cc1 11631369 343023570 /nfs/dbraw/zinc/02/35/70/343023570.db2.gz UOFZJCJXBWZUDZ-LLVKDONJSA-N 1 0 191.318 2.790 40 0 AFABRO CCC[NH2+]Cc1ccc2[nH]ccc2c1 15424161 343041782 /nfs/dbraw/zinc/04/17/82/343041782.db2.gz PBXVFKBZXPWWFE-UHFFFAOYSA-N 1 0 188.274 2.668 40 0 AFABRO Cc1nccn1[C@@H](C)c1ccccc1 17022433 343045524 /nfs/dbraw/zinc/04/55/24/343045524.db2.gz CILDGVODBJAMGO-JTQLQIEISA-N 1 0 186.258 2.801 40 0 in-man AFABRO Cc1cc(C)c2c(c1)[C@@H]([NH3+])CCC2 19727398 343059068 /nfs/dbraw/zinc/05/90/68/343059068.db2.gz AFGINELSVWJKHB-LBPRGKRZSA-N 1 0 175.275 2.640 40 0 AFABRO CCC[NH2+]CCCc1ccccc1 20056544 343066704 /nfs/dbraw/zinc/06/67/04/343066704.db2.gz DYERXDHKGZKVGS-UHFFFAOYSA-N 1 0 177.291 2.619 40 0 AFABRO CC[C@H](C)Oc1ccccc1[C@@H](C)[NH3+] 20217288 343069522 /nfs/dbraw/zinc/06/95/22/343069522.db2.gz KZORPINZZLFDLH-VHSXEESVSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@H](C)Oc1cccc([C@H](C)[NH3+])c1 20217302 343069614 /nfs/dbraw/zinc/06/96/14/343069614.db2.gz LAQGCYNHYKZZCX-UWVGGRQHSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@H](C)Oc1ccc([C@H](C)[NH3+])cc1 20217286 343069622 /nfs/dbraw/zinc/06/96/22/343069622.db2.gz QUNLZXAFJPPLDS-UWVGGRQHSA-N 1 0 193.290 2.884 40 0 AFABRO Cc1nc(C[NH2+]CCC(C)C)cs1 20252946 343070520 /nfs/dbraw/zinc/07/05/20/343070520.db2.gz UVBKMNNLJGSGQM-UHFFFAOYSA-N 1 0 198.335 2.587 40 0 AFABRO CC(C)c1ccc([C@@H]2C[C@@H]2[NH3+])cc1 32006838 343095789 /nfs/dbraw/zinc/09/57/89/343095789.db2.gz NPJVJYLURDCJGT-RYUDHWBXSA-N 1 0 175.275 2.625 40 0 AFABRO CC(C)c1ccc([C@H]2C[C@H]2[NH3+])cc1 32006843 343095800 /nfs/dbraw/zinc/09/58/00/343095800.db2.gz NPJVJYLURDCJGT-VXGBXAGGSA-N 1 0 175.275 2.625 40 0 AFABRO C[N@@H+]1CCC[C@H]1c1ccc(F)cc1 28104761 343091889 /nfs/dbraw/zinc/09/18/89/343091889.db2.gz QTNQNWWSYCSLGC-NSHDSACASA-N 1 0 179.238 2.592 40 0 AFABRO C[N@@H+]1CCC[C@@H]1c1ccc(F)cc1 28104755 343092017 /nfs/dbraw/zinc/09/20/17/343092017.db2.gz QTNQNWWSYCSLGC-LLVKDONJSA-N 1 0 179.238 2.592 40 0 AFABRO Cc1ccc([C@@H]([NH3+])C(C)C)cc1C 32007041 343096098 /nfs/dbraw/zinc/09/60/98/343096098.db2.gz VMCHDFJAGYVXSO-LBPRGKRZSA-N 1 0 177.291 2.959 40 0 AFABRO CC[C@H](C)Oc1ccc(C[NH2+]C)cc1 34657443 343124124 /nfs/dbraw/zinc/12/41/24/343124124.db2.gz DJRFORUWPNQAQF-JTQLQIEISA-N 1 0 193.290 2.583 40 0 AFABRO CC[C@H](C)Oc1ccccc1C[NH2+]C 34658383 343124125 /nfs/dbraw/zinc/12/41/25/343124125.db2.gz UHTOFTZCCWSTCL-JTQLQIEISA-N 1 0 193.290 2.583 40 0 AFABRO CC1(C)C[NH2+][C@H](Cc2ccccc2)C1 35882020 343140020 /nfs/dbraw/zinc/14/00/20/343140020.db2.gz XLUMTXJLIZESLW-GFCCVEGCSA-N 1 0 189.302 2.617 40 0 AFABRO Cc1cccc2c1OC(C)(C)C[C@H]2[NH3+] 36720534 343148055 /nfs/dbraw/zinc/14/80/55/343148055.db2.gz NKIUYQISCYKRFH-SNVBAGLBSA-N 1 0 191.274 2.556 40 0 AFABRO C[NH2+][C@H](C)Cc1ccc2ccccc2c1 38130392 343185660 /nfs/dbraw/zinc/18/56/60/343185660.db2.gz BWWWOLYZMKACSB-LLVKDONJSA-N 1 0 199.297 2.990 40 0 in-vitro AFABRO CC[C@@H]([NH3+])c1cccc(F)c1C 39952091 343214436 /nfs/dbraw/zinc/21/44/36/343214436.db2.gz KFGSOMNNVQMJJH-SNVBAGLBSA-N 1 0 167.227 2.544 40 0 AFABRO CC(C)c1ccc([C@H]2C[C@H]2C[NH3+])cc1 41204802 343232083 /nfs/dbraw/zinc/23/20/83/343232083.db2.gz BJPYJVXUECKPKO-QWHCGFSZSA-N 1 0 189.302 2.872 40 0 AFABRO Cc1cc(C)cc(C[C@H]2CCC[NH2+]2)c1 41204872 343232184 /nfs/dbraw/zinc/23/21/84/343232184.db2.gz TWEIFBQCHCOIJP-CYBMUJFWSA-N 1 0 189.302 2.598 40 0 AFABRO Cc1ccc([C@@H]([NH3+])CC(C)C)o1 43609810 343256578 /nfs/dbraw/zinc/25/65/78/343256578.db2.gz RAUCTUXBOPXGQG-VIFPVBQESA-N 1 0 167.252 2.634 40 0 AFABRO CCCCC[C@H]([NH3+])c1ccco1 43607011 343256664 /nfs/dbraw/zinc/25/66/64/343256664.db2.gz SYNIJJMHNCTJAP-VIFPVBQESA-N 1 0 167.252 2.860 40 0 AFABRO Cc1ccc2[nH+]c(C)c(C)c(N)c2c1 50869085 343286138 /nfs/dbraw/zinc/28/61/38/343286138.db2.gz RMEYDCKUSUXFBD-UHFFFAOYSA-N 1 0 186.258 2.742 40 0 AFABRO CC1(C)[NH2+]CC[C@@H]1c1cccc(F)c1 51954816 343296947 /nfs/dbraw/zinc/29/69/47/343296947.db2.gz HIPUXUJIBUVACT-LLVKDONJSA-N 1 0 193.265 2.681 40 0 in-vitro AFABRO CC1(C)[NH2+]CC[C@H]1c1cccc(F)c1 51954814 343296949 /nfs/dbraw/zinc/29/69/49/343296949.db2.gz HIPUXUJIBUVACT-NSHDSACASA-N 1 0 193.265 2.681 40 0 in-vitro AFABRO CCC[C@@H]([NH3+])c1cc(F)ccc1C 52138889 343301461 /nfs/dbraw/zinc/30/14/61/343301461.db2.gz DUJKFDPOORWIHR-LLVKDONJSA-N 1 0 181.254 2.934 40 0 AFABRO CCCC[C@@H]([NH3+])c1cccc(OC)c1 53788606 343316632 /nfs/dbraw/zinc/31/66/32/343316632.db2.gz SHDKSGUSORKGEI-GFCCVEGCSA-N 1 0 193.290 2.885 40 0 AFABRO CC[C@H]([NH3+])c1cc(F)ccc1C 55345982 343336050 /nfs/dbraw/zinc/33/60/50/343336050.db2.gz DOQFVLMRSNRSIZ-JTQLQIEISA-N 1 0 167.227 2.544 40 0 AFABRO Cc1ccc(F)cc1[C@H]([NH3+])C(C)C 55345998 343336125 /nfs/dbraw/zinc/33/61/25/343336125.db2.gz PTISJUUCKRWEEN-LLVKDONJSA-N 1 0 181.254 2.790 40 0 AFABRO Cc1cc([C@@H]2CCC[NH2+]C2)ccc1F 57489084 343337618 /nfs/dbraw/zinc/33/76/18/343337618.db2.gz OBUUFLQPEMEEJU-LLVKDONJSA-N 1 0 193.265 2.601 40 0 AFABRO Cc1ccc(F)cc1C1([NH3+])CCCC1 55193861 343334574 /nfs/dbraw/zinc/33/45/74/343334574.db2.gz PUANAEGEXURVOO-UHFFFAOYSA-N 1 0 193.265 2.862 40 0 AFABRO Cc1cc(F)ccc1[C@@H]([NH3+])C(C)C 55206067 343334853 /nfs/dbraw/zinc/33/48/53/343334853.db2.gz KBECHPXHNDRHEH-NSHDSACASA-N 1 0 181.254 2.790 40 0 AFABRO CC[C@@H]([NH3+])c1cc(C)ccc1F 55206196 343334875 /nfs/dbraw/zinc/33/48/75/343334875.db2.gz PYUUHCSYQDCGEC-SNVBAGLBSA-N 1 0 167.227 2.544 40 0 AFABRO Cc1cc(F)ccc1[C@@H]([NH3+])C1CC1 55222635 343334883 /nfs/dbraw/zinc/33/48/83/343334883.db2.gz LQMWRIYSAFGHPY-NSHDSACASA-N 1 0 179.238 2.544 40 0 AFABRO Cc1cc([C@H]2CCC[NH2+]C2)ccc1F 57489087 343337727 /nfs/dbraw/zinc/33/77/27/343337727.db2.gz OBUUFLQPEMEEJU-NSHDSACASA-N 1 0 193.265 2.601 40 0 AFABRO CC[C@@H]([NH3+])c1cnc(SC)c(C)c1 72221999 343565241 /nfs/dbraw/zinc/56/52/41/343565241.db2.gz GKRUGKISCPOMEB-SECBINFHSA-N 1 0 196.319 2.522 40 0 AFABRO CC(C)[N@@H+]1CCC[C@H]1c1ccco1 72221547 343565294 /nfs/dbraw/zinc/56/52/94/343565294.db2.gz CZZTYWXEPILSHQ-JTQLQIEISA-N 1 0 179.263 2.825 40 0 AFABRO CCC[N@@H+]1CCC[C@@H]1c1ccoc1 72221600 343565350 /nfs/dbraw/zinc/56/53/50/343565350.db2.gz PWGMCRGMQIXHND-LLVKDONJSA-N 1 0 179.263 2.827 40 0 AFABRO C[N@@H+]1CCC[C@H]1c1cccs1 72221639 343565370 /nfs/dbraw/zinc/56/53/70/343565370.db2.gz AGGVOBMIIGKVIE-QMMMGPOBSA-N 1 0 167.277 2.515 40 0 AFABRO CC[C@H]([NH3+])c1cnc(SC)cc1C 72223037 343565676 /nfs/dbraw/zinc/56/56/76/343565676.db2.gz XJKZEKWQFNZDBR-VIFPVBQESA-N 1 0 196.319 2.522 40 0 AFABRO CCCCC[C@H]([NH3+])c1cccc(C)n1 82451522 343604365 /nfs/dbraw/zinc/60/43/65/343604365.db2.gz ZOEXBWGTQWIVJN-NSHDSACASA-N 1 0 192.306 2.970 40 0 AFABRO CCCC[C@@H]([NH3+])c1cccc(C)n1 82451508 343604371 /nfs/dbraw/zinc/60/43/71/343604371.db2.gz ILLLXPYLOQKQTH-SNVBAGLBSA-N 1 0 178.279 2.580 40 0 AFABRO CCCC[NH2+]CC1CC(CC)C1 85392695 343643224 /nfs/dbraw/zinc/64/32/24/343643224.db2.gz YMWBESPDHWYULQ-UHFFFAOYSA-N 1 0 169.312 2.812 40 0 AFABRO CCC[NH2+]Cc1cccc(C)c1OC 95094805 343681476 /nfs/dbraw/zinc/68/14/76/343681476.db2.gz RNZHVWZZVGEUDQ-UHFFFAOYSA-N 1 0 193.290 2.503 40 0 AFABRO Cc1cc(C)c(C[NH3+])c(OC(C)C)c1 96526187 343699075 /nfs/dbraw/zinc/69/90/75/343699075.db2.gz VKJYMQQAQNSXLZ-UHFFFAOYSA-N 1 0 193.290 2.549 40 0 AFABRO CCc1ccc([C@@H]2C[C@H]2[C@H](C)[NH3+])cc1 108021041 343750775 /nfs/dbraw/zinc/75/07/75/343750775.db2.gz MRLDOPQNZJDFKE-XDTLVQLUSA-N 1 0 189.302 2.700 40 0 AFABRO C(=C/[C@H]1CCC[NH2+]C1)\c1ccccc1 29325497 166043342 /nfs/dbraw/zinc/04/33/42/166043342.db2.gz QXTASUKXIQDRJK-MMQHEFTJSA-N 1 0 187.286 2.699 40 0 AFABRO C#[N+]CCCCCC 1726396 166043361 /nfs/dbraw/zinc/04/33/61/166043361.db2.gz AFBFCACGSMERBJ-UHFFFAOYSA-N 1 0 112.196 2.529 40 0 AFABRO C(=C/[n+]1ccccc1)\c1cccs1 1669510 166043399 /nfs/dbraw/zinc/04/33/99/166043399.db2.gz DSCGMPTYLYMFLQ-RMKNXTFCSA-N 1 0 188.275 2.664 40 0 AFABRO C(=C/[C@@H]1CCC[NH2+]C1)\c1ccccc1 29325501 166044166 /nfs/dbraw/zinc/04/41/66/166044166.db2.gz QXTASUKXIQDRJK-XEHSLEBBSA-N 1 0 187.286 2.699 40 0 AFABRO C(=C/[C@H]1CCCC[NH2+]1)\c1ccccc1 72207715 166044175 /nfs/dbraw/zinc/04/41/75/166044175.db2.gz PDFABPZBVCFOSC-WTNCMQEWSA-N 1 0 187.286 2.842 40 0 AFABRO C(=C/[C@@H]1CCCC[NH2+]1)\c1ccccc1 72207714 166044283 /nfs/dbraw/zinc/04/42/83/166044283.db2.gz PDFABPZBVCFOSC-LXKVQUBZSA-N 1 0 187.286 2.842 40 0 AFABRO C(=C/[n+]1ccccc1)\c1ccccc1 1668263 166044373 /nfs/dbraw/zinc/04/43/73/166044373.db2.gz RJQWSGKDKPNQRQ-FMIVXFBMSA-N 1 0 182.246 2.602 40 0 AFABRO C(=C/C1CC[NH2+]CC1)\c1ccccc1 72207760 166044648 /nfs/dbraw/zinc/04/46/48/166044648.db2.gz IRWMAIFLKOUXOD-VOTSOKGWSA-N 1 0 187.286 2.699 40 0 AFABRO C(C[NH2+]CC1CCCC1)CC1CC1 96528624 166046245 /nfs/dbraw/zinc/04/62/45/166046245.db2.gz ADPVOYJADISZNH-UHFFFAOYSA-N 1 0 181.323 2.956 40 0 AFABRO C(=C\[n+]1ccccc1)\c1ccccc1 4777952 166046437 /nfs/dbraw/zinc/04/64/37/166046437.db2.gz RJQWSGKDKPNQRQ-XFXZXTDPSA-N 1 0 182.246 2.602 40 0 AFABRO C(C[NH2+]CC1CCC1)CC1CCC1 96528532 166047351 /nfs/dbraw/zinc/04/73/51/166047351.db2.gz AGOPVPQTQPRNBR-UHFFFAOYSA-N 1 0 181.323 2.956 40 0 AFABRO C(=C\[n+]1ccccc1)\c1cccs1 4783050 166047379 /nfs/dbraw/zinc/04/73/79/166047379.db2.gz DSCGMPTYLYMFLQ-TWGQIWQCSA-N 1 0 188.275 2.664 40 0 AFABRO C(C[NH2+]CC1CCC1)CC1CC1 96528405 166047458 /nfs/dbraw/zinc/04/74/58/166047458.db2.gz HRXWLVABVVBQHK-UHFFFAOYSA-N 1 0 167.296 2.566 40 0 AFABRO C(C[NH2+]C1CCCC1)CC1CC1 78684197 166047844 /nfs/dbraw/zinc/04/78/44/166047844.db2.gz BOLCBXXVOCTMQK-UHFFFAOYSA-N 1 0 167.296 2.709 40 0 AFABRO C/C(=C/c1ccccc1)C1([NH3+])CC1 98044320 166049123 /nfs/dbraw/zinc/04/91/23/166049123.db2.gz YBGPESYKXOKOBJ-KTKRTIGZSA-N 1 0 173.259 2.581 40 0 AFABRO C/C(=C\c1ccccc1)C1([NH3+])CC1 91351697 166051714 /nfs/dbraw/zinc/05/17/14/166051714.db2.gz YBGPESYKXOKOBJ-MDZDMXLPSA-N 1 0 173.259 2.581 40 0 AFABRO C/C=C(\F)C[NH+](C(C)C)C(C)C 95611793 166058835 /nfs/dbraw/zinc/05/88/35/166058835.db2.gz UREPQMPSMXEYOB-POHAHGRESA-N 1 0 173.275 2.979 40 0 AFABRO C/C=C/C[NH+](C(C)C)C(C)C 95611797 166062672 /nfs/dbraw/zinc/06/26/72/166062672.db2.gz XVLMMQJCMXGBRO-VOTSOKGWSA-N 1 0 155.285 2.681 40 0 AFABRO C/C=C/C[n+]1cccc2ccccc21 1570014 166065239 /nfs/dbraw/zinc/06/52/39/166065239.db2.gz MYIQEGBNCRSXIV-NSCUHMNNSA-N 1 0 184.262 2.703 40 0 AFABRO C1=C(c2ccc3occc3c2)CC[NH2+]C1 44137671 166071862 /nfs/dbraw/zinc/07/18/62/166071862.db2.gz NWNRRHFMWVLCFX-UHFFFAOYSA-N 1 0 199.253 2.810 40 0 AFABRO C1=C([NH+]2CCCCC2)CCC1 2569835 166072346 /nfs/dbraw/zinc/07/23/46/166072346.db2.gz SWSBEBHRHKHUHH-UHFFFAOYSA-N 1 0 151.253 2.540 40 0 AFABRO C1=C/CC[C@H]2[NH2+][C@H]2C/C=C/CCC/1 5049194 166073796 /nfs/dbraw/zinc/07/37/96/166073796.db2.gz UIYNAADRNXBQOX-HNKATSJCSA-N 1 0 177.291 2.793 40 0 AFABRO C1=CC[C@H]2[NH2+][C@@H](C1)Cc1ccccc12 26496123 166076672 /nfs/dbraw/zinc/07/66/72/166076672.db2.gz JJVLKZUAZXOJSY-WCQYABFASA-N 1 0 185.270 2.592 40 0 AFABRO C1=CC[C@@H]2Cc3ccccc3[C@H](C1)[NH2+]2 26496128 166076748 /nfs/dbraw/zinc/07/67/48/166076748.db2.gz JJVLKZUAZXOJSY-YPMHNXCESA-N 1 0 185.270 2.592 40 0 AFABRO C1=C[C@@H]([NH+]2CCCCC2)CCC1 4900999 166077916 /nfs/dbraw/zinc/07/79/16/166077916.db2.gz GAXJXSFWVZMCDY-LLVKDONJSA-N 1 0 165.280 2.581 40 0 AFABRO C1=C[C@H]([NH+]2CCCCC2)CCC1 2022250 166078519 /nfs/dbraw/zinc/07/85/19/166078519.db2.gz GAXJXSFWVZMCDY-NSHDSACASA-N 1 0 165.280 2.581 40 0 AFABRO C1=C\CC[C@H]2[NH2+][C@H]2C/C=C/CCC/1 8637948 166079275 /nfs/dbraw/zinc/07/92/75/166079275.db2.gz UIYNAADRNXBQOX-VANDSDGXSA-N 1 0 177.291 2.793 40 0 AFABRO C1=C\CC[C@H]2[NH2+][C@H]2C/C=C\CCC/1 38181718 166079664 /nfs/dbraw/zinc/07/96/64/166079664.db2.gz UIYNAADRNXBQOX-YABASSKXSA-N 1 0 177.291 2.793 40 0 AFABRO C1=C[C@H]2CC[C@@H]1[N@H+](Cc1ccccc1)C2 15022503 166079866 /nfs/dbraw/zinc/07/98/66/166079866.db2.gz XIJKPWGJZNKVHS-UONOGXRCSA-N 1 0 199.297 2.837 40 0 AFABRO C1=C[C@H]2CC[C@@H]1C[N@H+]2Cc1ccccc1 2570423 166080060 /nfs/dbraw/zinc/08/00/60/166080060.db2.gz XIJKPWGJZNKVHS-KGLIPLIRSA-N 1 0 199.297 2.837 40 0 AFABRO C1=C\C[C@@H]2[NH2+][C@@H]2CC/C=C/CCC/1 104105974 166080302 /nfs/dbraw/zinc/08/03/02/166080302.db2.gz UIYNAADRNXBQOX-FYGSSRTKSA-N 1 0 177.291 2.793 40 0 AFABRO C1CC2(C1)CC(C[NH2+]CC1CC1)C2 242592194 166085929 /nfs/dbraw/zinc/08/59/29/166085929.db2.gz OLVABDYKDXKAIU-UHFFFAOYSA-N 1 0 179.307 2.566 40 0 AFABRO C1CCC(C[C@H]2CCC[NH2+]C2)CC1 42784223 166086719 /nfs/dbraw/zinc/08/67/19/166086719.db2.gz QFJGECJSZDTSPC-GFCCVEGCSA-N 1 0 181.323 2.956 40 0 AFABRO C1CCC(C[C@@H]2CCC[NH2+]C2)C1 51074275 166086721 /nfs/dbraw/zinc/08/67/21/166086721.db2.gz NYONDMUNEWJWAV-NSHDSACASA-N 1 0 167.296 2.566 40 0 AFABRO C1CCC(C[C@H]2CCC[NH2+]C2)C1 51074276 166087259 /nfs/dbraw/zinc/08/72/59/166087259.db2.gz NYONDMUNEWJWAV-LLVKDONJSA-N 1 0 167.296 2.566 40 0 AFABRO C1CCC(CNC2=[NH+]CCCC2)CC1 86454567 166087299 /nfs/dbraw/zinc/08/72/99/166087299.db2.gz JQFAZUKGQAWXOQ-UHFFFAOYSA-N 1 0 194.322 2.739 40 0 AFABRO C1CCC(C[NH2+]CCC2CC2)C1 83893471 166087497 /nfs/dbraw/zinc/08/74/97/166087497.db2.gz CIKOIQQKEWQDEH-UHFFFAOYSA-N 1 0 167.296 2.566 40 0 AFABRO C1CCC(CC2CC[NH2+]CC2)C1 51074295 166088221 /nfs/dbraw/zinc/08/82/21/166088221.db2.gz RKPWYXBDPSDLAT-UHFFFAOYSA-N 1 0 167.296 2.566 40 0 in-vitro AFABRO C1CCC(C[C@@H]2CCC[NH2+]C2)CC1 42784222 166088419 /nfs/dbraw/zinc/08/84/19/166088419.db2.gz QFJGECJSZDTSPC-LBPRGKRZSA-N 1 0 181.323 2.956 40 0 AFABRO C1CC[C@@H](CC2CCCC2)[NH2+]C1 51074287 166092172 /nfs/dbraw/zinc/09/21/72/166092172.db2.gz WEQAVLHADNPWES-NSHDSACASA-N 1 0 167.296 2.709 40 0 AFABRO C1CC[NH+]=C(N2CCCCCC2)CC1 1675117 166092395 /nfs/dbraw/zinc/09/23/95/166092395.db2.gz FWCBVOXJYYZVQD-UHFFFAOYSA-N 1 0 194.322 2.835 40 0 AFABRO C1CC[C@H](CC2CCCC2)[NH2+]C1 51074288 166093702 /nfs/dbraw/zinc/09/37/02/166093702.db2.gz WEQAVLHADNPWES-LLVKDONJSA-N 1 0 167.296 2.709 40 0 AFABRO C=C(c1ccccc1)[n+]1cccc(C)c1 2570498 166140077 /nfs/dbraw/zinc/14/00/77/166140077.db2.gz SLIVGLGMESSCQK-UHFFFAOYSA-N 1 0 196.273 2.802 40 0 AFABRO C=C/C=C\C[N@@H+](C)Cc1ccccc1 5495701 166141953 /nfs/dbraw/zinc/14/19/53/166141953.db2.gz FKDSCCBKISBSFR-YWEYNIOJSA-N 1 0 187.286 2.861 40 0 AFABRO C=C/C=C/C[N@@H+](C)Cc1ccccc1 1581108 166141969 /nfs/dbraw/zinc/14/19/69/166141969.db2.gz FKDSCCBKISBSFR-XBXARRHUSA-N 1 0 187.286 2.861 40 0 AFABRO C=C[PH+](C=C)C=C 2560549 166212092 /nfs/dbraw/zinc/21/20/92/166212092.db2.gz OZHUWVSXUOMDDU-UHFFFAOYSA-N 1 0 112.112 2.899 40 0 in-vitro AFABRO CC(C)(C)C12CC[NH+](CC1)CC2 5351456 166348410 /nfs/dbraw/zinc/34/84/10/166348410.db2.gz XRKRFBOJYJUTLW-UHFFFAOYSA-N 1 0 167.296 2.518 40 0 AFABRO CC(C)(C)C1CCC2(CC1)C[C@H]2[NH3+] 52126201 166349545 /nfs/dbraw/zinc/34/95/45/166349545.db2.gz BMQFRGPVEGCAHK-SQLBVSGCSA-N 1 0 181.323 2.940 40 0 AFABRO CC(C)(C)C1CCC2(CC1)C[C@@H]2[NH3+] 52126200 166349979 /nfs/dbraw/zinc/34/99/79/166349979.db2.gz BMQFRGPVEGCAHK-YZRBJQDESA-N 1 0 181.323 2.940 40 0 AFABRO CC(C)(C)C[C@H]([NH3+])c1ccco1 43606854 166356126 /nfs/dbraw/zinc/35/61/26/166356126.db2.gz RLDZUHNGAWXJHL-QMMMGPOBSA-N 1 0 167.252 2.716 40 0 AFABRO CC(C)(C)C[C@@H]([NH3+])c1ccco1 43606857 166357609 /nfs/dbraw/zinc/35/76/09/166357609.db2.gz RLDZUHNGAWXJHL-MRVPVSSYSA-N 1 0 167.252 2.716 40 0 AFABRO CC(C)(C)N1Cc2ccccc2C1=[NH2+] 4186631 166360024 /nfs/dbraw/zinc/36/00/24/166360024.db2.gz ZZWYEQQXXTYJJM-UHFFFAOYSA-N 1 0 188.274 2.626 40 0 AFABRO CC(C)(C)[NH2+]CC1CCCC1 1668951 166363484 /nfs/dbraw/zinc/36/34/84/166363484.db2.gz LHRBLZJUKNECDF-UHFFFAOYSA-N 1 0 155.285 2.565 40 0 AFABRO CC(C)(C)c1cc2c[nH+]ccc2[nH]1 39286910 166383987 /nfs/dbraw/zinc/38/39/87/166383987.db2.gz YJYCGUBGGPEOOJ-UHFFFAOYSA-N 1 0 174.247 2.860 40 0 AFABRO CC(C)(C)c1ccc(C2C[NH2+]C2)cc1 71500472 166384016 /nfs/dbraw/zinc/38/40/16/166384016.db2.gz CUQSEEHIAKPTOR-UHFFFAOYSA-N 1 0 189.302 2.671 40 0 AFABRO CC(C)(C[NH3+])Cc1ccccc1Cl 49804179 166393585 /nfs/dbraw/zinc/39/35/85/166393585.db2.gz MIBYBOLUPGAERA-UHFFFAOYSA-N 1 0 197.709 2.867 40 0 AFABRO CC(C)(C[NH3+])SCc1ccccc1 1873109 166394003 /nfs/dbraw/zinc/39/40/03/166394003.db2.gz IISAYOQSSFFIFU-UHFFFAOYSA-N 1 0 195.331 2.657 40 0 in-vitro AFABRO CC(C)(C[NH3+])C1CCCCC1 83824745 166394861 /nfs/dbraw/zinc/39/48/61/166394861.db2.gz FIMBUHZDDIODLB-UHFFFAOYSA-N 1 0 155.285 2.552 40 0 in-vitro AFABRO CC(C)(C[NH3+])Cc1ccc(Cl)cc1 49804178 166395408 /nfs/dbraw/zinc/39/54/08/166395408.db2.gz HAOJGYZMDYLUGQ-UHFFFAOYSA-N 1 0 197.709 2.867 40 0 AFABRO CC(C)([NH3+])Cc1ccccc1Cl 1204 166402633 /nfs/dbraw/zinc/40/26/33/166402633.db2.gz HXCXASJHZQXCKK-UHFFFAOYSA-N 1 0 183.682 2.620 40 0 in-man AFABRO CC(C)C1CCC(C)([NH3+])CC1 54557376 166431515 /nfs/dbraw/zinc/43/15/15/166431515.db2.gz HFNZZHRKMDBPFL-UHFFFAOYSA-N 1 0 155.285 2.550 40 0 AFABRO CC(C)C1CCC2(CC1)C[C@H]2[NH3+] 54557638 166432293 /nfs/dbraw/zinc/43/22/93/166432293.db2.gz WOKAXIDUSGXTGU-HSOILSAZSA-N 1 0 167.296 2.550 40 0 AFABRO CC(C)CC1([NH3+])CCCCC1 37376675 166436043 /nfs/dbraw/zinc/43/60/43/166436043.db2.gz LFMNSOQARGBPRA-UHFFFAOYSA-N 1 0 155.285 2.694 40 0 AFABRO CC(C)CCCC[NH2+]C[C@@H]1CCCO1 72221208 166439306 /nfs/dbraw/zinc/43/93/06/166439306.db2.gz QDVRTFJDWOGMRG-LBPRGKRZSA-N 1 0 199.338 2.581 40 0 AFABRO CC(C)CC[NH2+][C@H]1CCCSC1 61571043 166446665 /nfs/dbraw/zinc/44/66/65/166446665.db2.gz POTARSDVLPDECC-JTQLQIEISA-N 1 0 187.352 2.518 40 0 AFABRO CC(C)CC[C@@H]([NH3+])c1cccnc1 43374364 166451011 /nfs/dbraw/zinc/45/10/11/166451011.db2.gz DXZNKCCYYNZNOL-LLVKDONJSA-N 1 0 178.279 2.518 40 0 AFABRO CC(C)CC[C@H]1CCCC[NH2+]1 51074290 166452724 /nfs/dbraw/zinc/45/27/24/166452724.db2.gz XUXJCYKPWWUNNV-SNVBAGLBSA-N 1 0 155.285 2.565 40 0 in-vitro AFABRO CC(C)C[NH+](C(C)C)C(C)C 2565890 166456572 /nfs/dbraw/zinc/45/65/72/166456572.db2.gz GGAIWRNUQIHLRE-UHFFFAOYSA-N 1 0 157.301 2.761 40 0 AFABRO CC(C)C[NH+]1C[C@@H](C)C[C@H](C)C1 41363103 166465085 /nfs/dbraw/zinc/46/50/85/166465085.db2.gz WXVCGKNYQHTBFW-QWRGUYRKSA-N 1 0 169.312 2.620 40 0 AFABRO CC(C)C[NH2+]Cc1cccn1C(C)C 113704372 166470639 /nfs/dbraw/zinc/47/06/39/166470639.db2.gz CFEVDHZMCVLOIG-UHFFFAOYSA-N 1 0 194.322 2.815 40 0 AFABRO CC(C)C[NH2+]CCCc1ccccc1 20036830 166471478 /nfs/dbraw/zinc/47/14/78/166471478.db2.gz XUHQVMSAXOWBEL-UHFFFAOYSA-N 1 0 191.318 2.865 40 0 AFABRO CC(C)C[NH2+][C@@H](C)c1ccccc1N 95097484 166474786 /nfs/dbraw/zinc/47/47/86/166474786.db2.gz GEBZLGBZGOKZDT-JTQLQIEISA-N 1 0 192.306 2.575 40 0 AFABRO CC(C)C[C@](C)([NH3+])C(C)(C)C 17413480 166498827 /nfs/dbraw/zinc/49/88/27/166498827.db2.gz IJANYUKWXBIPQL-JTQLQIEISA-N 1 0 157.301 2.796 40 0 AFABRO CC(C)[NH2+][C@@H](C)Cc1ccccc1 1671503 166546767 /nfs/dbraw/zinc/54/67/67/166546767.db2.gz PJXXJRMRHFYMEY-NSHDSACASA-N 1 0 177.291 2.616 40 0 AFABRO CC(C)[NH2+][C@H](C)Cc1ccccc1 3610606 166547530 /nfs/dbraw/zinc/54/75/30/166547530.db2.gz PJXXJRMRHFYMEY-LLVKDONJSA-N 1 0 177.291 2.616 40 0 AFABRO CC(C)[C@@H]([NH3+])/C=C/c1ccccc1 72207653 166578450 /nfs/dbraw/zinc/57/84/50/166578450.db2.gz SXKPXNISVSYXMX-BCPZQOPPSA-N 1 0 175.275 2.683 40 0 AFABRO CC(C)[C@H]1[NH2+]CCc2sccc21 41201832 166620512 /nfs/dbraw/zinc/62/05/12/166620512.db2.gz OENBULSQOKUKMS-SNVBAGLBSA-N 1 0 181.304 2.591 40 0 AFABRO CC(C)c1ccc([C@@H]2C[C@H]2C[NH3+])cc1 41204800 166632384 /nfs/dbraw/zinc/63/23/84/166632384.db2.gz BJPYJVXUECKPKO-STQMWFEESA-N 1 0 189.302 2.872 40 0 AFABRO CC(C)c1ccc([C@H]2C[C@@H]2[NH3+])cc1 32006840 166634597 /nfs/dbraw/zinc/63/45/97/166634597.db2.gz NPJVJYLURDCJGT-NEPJUHHUSA-N 1 0 175.275 2.625 40 0 AFABRO CC(C)c1csc(C2([NH3+])CCC2)n1 41060065 166635648 /nfs/dbraw/zinc/63/56/48/166635648.db2.gz HVHALQGQTJEZDZ-UHFFFAOYSA-N 1 0 196.319 2.604 40 0 AFABRO CC1(C)C[NH2+][C@@H](Cc2ccccc2)C1 35882018 166683083 /nfs/dbraw/zinc/68/30/83/166683083.db2.gz XLUMTXJLIZESLW-LBPRGKRZSA-N 1 0 189.302 2.617 40 0 AFABRO CC1CC(C[NH2+]C2CCCCC2)C1 85393026 166742178 /nfs/dbraw/zinc/74/21/78/166742178.db2.gz XYGFKNCJSRLZED-UHFFFAOYSA-N 1 0 181.323 2.955 40 0 AFABRO CC1CCC2(CC[NH2+]CC2)CC1 1698137 166748821 /nfs/dbraw/zinc/74/88/21/166748821.db2.gz PBGFUFGXIARTRP-UHFFFAOYSA-N 1 0 167.296 2.566 40 0 AFABRO CCC([NH3+])(CC)CC(C)C 37380397 166800675 /nfs/dbraw/zinc/80/06/75/166800675.db2.gz JXMDAJHGLLVXQW-UHFFFAOYSA-N 1 0 143.274 2.550 40 0 AFABRO CCCC(CCC)CC[NH3+] 8728857 166835741 /nfs/dbraw/zinc/83/57/41/166835741.db2.gz QFJGMHKALNYMPI-UHFFFAOYSA-N 1 0 143.274 2.552 40 0 AFABRO CCCC1(CCC)[NH2+][C@@H](CC)CO1 1716866 166837953 /nfs/dbraw/zinc/83/79/53/166837953.db2.gz SLQQYOPXJCAMIW-JTQLQIEISA-N 1 0 185.311 2.681 40 0 AFABRO CCCC1(CCC)CC[NH2+]C1 51955073 166838251 /nfs/dbraw/zinc/83/82/51/166838251.db2.gz JZBABYZICOLAPD-UHFFFAOYSA-N 1 0 155.285 2.566 40 0 AFABRO CCCC1(CCC)[NH2+][C@H](CC)CO1 5083105 166838354 /nfs/dbraw/zinc/83/83/54/166838354.db2.gz SLQQYOPXJCAMIW-SNVBAGLBSA-N 1 0 185.311 2.681 40 0 AFABRO CCCCCC1([C@@H](C)[NH3+])CC1 96509234 166848223 /nfs/dbraw/zinc/84/82/23/166848223.db2.gz KSIIEHRWCOWFGS-SECBINFHSA-N 1 0 155.285 2.694 40 0 AFABRO CCCCCC1([NH3+])CC(C)C1 96509233 166848459 /nfs/dbraw/zinc/84/84/59/166848459.db2.gz WOIWQBKMHHUKGW-UHFFFAOYSA-N 1 0 155.285 2.694 40 0 AFABRO CCCCC[NH2+]Cc1csc(C)n1 20252839 166865662 /nfs/dbraw/zinc/86/56/62/166865662.db2.gz KIYVZRJYTSVMTQ-UHFFFAOYSA-N 1 0 198.335 2.731 40 0 AFABRO CCCCC[NH2+][C@H]1C=CCCC1 5524394 166866307 /nfs/dbraw/zinc/86/63/07/166866307.db2.gz ADYLNSOBDPSDOL-NSHDSACASA-N 1 0 167.296 2.875 40 0 AFABRO CCCCC[NH2+][C@@H]1C=CCCC1 4901000 166866416 /nfs/dbraw/zinc/86/64/16/166866416.db2.gz ADYLNSOBDPSDOL-LLVKDONJSA-N 1 0 167.296 2.875 40 0 AFABRO CCCCC[NH2+]CC1(COC)CCC1 96515653 166866462 /nfs/dbraw/zinc/86/64/62/166866462.db2.gz IJUJMJRQGGWYKX-UHFFFAOYSA-N 1 0 199.338 2.583 40 0 AFABRO CCCCC[NH2+]CCC1CC1 83893911 166867213 /nfs/dbraw/zinc/86/72/13/166867213.db2.gz BSTLFVVBZJVYFF-UHFFFAOYSA-N 1 0 155.285 2.566 40 0 AFABRO CCCCCOc1ccc(C[NH3+])cc1 2524631 166868855 /nfs/dbraw/zinc/86/88/55/166868855.db2.gz ASOHLDLYLKCPDZ-UHFFFAOYSA-N 1 0 193.290 2.714 40 0 AFABRO CCCCC[C@@H]([NH3+])c1cccnc1 53817073 166870154 /nfs/dbraw/zinc/87/01/54/166870154.db2.gz VGGHYIGCVFOYGH-LLVKDONJSA-N 1 0 178.279 2.662 40 0 AFABRO CCCCC[C@]1(C)[NH2+]C(C)(C)CO1 5083113 166876837 /nfs/dbraw/zinc/87/68/37/166876837.db2.gz HLNRSYPKQGPZNK-LLVKDONJSA-N 1 0 185.311 2.681 40 0 AFABRO CCCC[NH+]1C[C@H]2CCCC[C@@H]2C1 1676224 166891551 /nfs/dbraw/zinc/89/15/51/166891551.db2.gz FASTYWSDJVGAGL-VXGBXAGGSA-N 1 0 181.323 2.909 40 0 AFABRO CCCC[NH+]1Cc2ccccc2C1 26806105 166893170 /nfs/dbraw/zinc/89/31/70/166893170.db2.gz OBITYBCMSIQXKS-UHFFFAOYSA-N 1 0 175.275 2.802 40 0 AFABRO CCCC[NH2+]CCc1ccccc1 5309264 166898415 /nfs/dbraw/zinc/89/84/15/166898415.db2.gz WDMJWWMDMSQIGM-UHFFFAOYSA-N 1 0 177.291 2.619 40 0 AFABRO CCCC[NH2+]Cc1cc(C)n(C)c1C 52789546 166898857 /nfs/dbraw/zinc/89/88/57/166898857.db2.gz KTMJDYCXZVFWOA-UHFFFAOYSA-N 1 0 194.322 2.532 40 0 AFABRO CCCC[NH2+]Cc1ccn(C(C)C)c1 223692086 166901151 /nfs/dbraw/zinc/90/11/51/166901151.db2.gz LBEXCBIKVOLLRS-UHFFFAOYSA-N 1 0 194.322 2.959 40 0 AFABRO CCCC[NH2+][C@@H](C)c1ccn(CC)c1 78406048 166901429 /nfs/dbraw/zinc/90/14/29/166901429.db2.gz UIXBYUKBUPIUPK-NSHDSACASA-N 1 0 194.322 2.959 40 0 AFABRO CCCC[NH2+]Cc1cccc(C)c1 5973581 166901915 /nfs/dbraw/zinc/90/19/15/166901915.db2.gz WCFIZXRUMMCIQK-UHFFFAOYSA-N 1 0 177.291 2.885 40 0 AFABRO CCCCO[C@@H]1C[NH2+][C@@H](CCCC)C1 217853883 166908470 /nfs/dbraw/zinc/90/84/70/166908470.db2.gz QSJQWJAOPJHBAZ-RYUDHWBXSA-N 1 0 199.338 2.724 40 0 AFABRO CCCCO[C@H]1C[NH2+][C@H](CCCC)C1 217854107 166909673 /nfs/dbraw/zinc/90/96/73/166909673.db2.gz QSJQWJAOPJHBAZ-VXGBXAGGSA-N 1 0 199.338 2.724 40 0 AFABRO CCCC[C@@H]1C[C@H](OCC(C)C)C[NH2+]1 217857843 166919792 /nfs/dbraw/zinc/91/97/92/166919792.db2.gz ODOYSLIYVYKESC-NEPJUHHUSA-N 1 0 199.338 2.580 40 0 AFABRO CCCC[C@H]([NH3+])c1ccccc1OC 53788135 166926152 /nfs/dbraw/zinc/92/61/52/166926152.db2.gz KOULXVRHOPXTBJ-NSHDSACASA-N 1 0 193.290 2.885 40 0 AFABRO CCCC[C@H]1C[C@H](OCC(C)C)C[NH2+]1 217857920 166928887 /nfs/dbraw/zinc/92/88/87/166928887.db2.gz ODOYSLIYVYKESC-RYUDHWBXSA-N 1 0 199.338 2.580 40 0 AFABRO CCCC[C@H]1C[C@@H](OCC(C)C)C[NH2+]1 217858074 166930006 /nfs/dbraw/zinc/93/00/06/166930006.db2.gz ODOYSLIYVYKESC-NWDGAFQWSA-N 1 0 199.338 2.580 40 0 AFABRO CCCC[N+]1=C[C@H](C)C[C@H](C)C1 1662162 166930636 /nfs/dbraw/zinc/93/06/36/166930636.db2.gz JGQIRXQQSWOMCF-MNOVXSKESA-N 1 0 168.304 2.546 40 0 AFABRO CCC[NH2+]CC[C@H]1CCCC[C@H]1OC 85396289 166988353 /nfs/dbraw/zinc/98/83/53/166988353.db2.gz AUCMTFCUYMMYEM-VXGBXAGGSA-N 1 0 199.338 2.581 40 0 AFABRO CCC[NH2+]Cc1ccn([C@@H](C)CC)c1 223692791 166990660 /nfs/dbraw/zinc/99/06/60/166990660.db2.gz CTIQYFGJBSVIDU-NSHDSACASA-N 1 0 194.322 2.959 40 0 AFABRO CCC[NH2+]Cc1cccn1[C@H](C)CC 223689393 166991137 /nfs/dbraw/zinc/99/11/37/166991137.db2.gz FNSWHMRUOJCFEH-LLVKDONJSA-N 1 0 194.322 2.959 40 0 AFABRO CCC[NH2+]Cc1cc(C)n(CC)c1C 86592035 166991799 /nfs/dbraw/zinc/99/17/99/166991799.db2.gz PQYCFPKWGMYTED-UHFFFAOYSA-N 1 0 194.322 2.624 40 0 AFABRO CCC[NH2+][C@H](C)c1ccn(CC)c1 78405929 167001099 /nfs/dbraw/zinc/00/10/99/167001099.db2.gz PCAGJNCZQHDHDS-SNVBAGLBSA-N 1 0 180.295 2.569 40 0 AFABRO CCC[NH2+][C@H](C)c1ccn(CCC)c1 78405938 167001407 /nfs/dbraw/zinc/00/14/07/167001407.db2.gz KTLJXEWRFYKSPD-LLVKDONJSA-N 1 0 194.322 2.959 40 0 AFABRO CCCNc1ccc([N+]#N)cc1 4823629 167005993 /nfs/dbraw/zinc/00/59/93/167005993.db2.gz VQBCCCVFGDPKDU-UHFFFAOYSA-N 1 0 162.216 2.993 40 0 AFABRO CCCOc1cc(C)cc(C)c1C[NH3+] 96526190 167016053 /nfs/dbraw/zinc/01/60/53/167016053.db2.gz ORWSKKUZSUPKLA-UHFFFAOYSA-N 1 0 193.290 2.551 40 0 AFABRO CCCOc1c(C)cccc1C[NH2+]C 95094861 167016658 /nfs/dbraw/zinc/01/66/58/167016658.db2.gz KMLATKBSBBRNLO-UHFFFAOYSA-N 1 0 193.290 2.503 40 0 AFABRO CCCOc1ccc([C@@H](C)[NH3+])cc1C 36720566 167018184 /nfs/dbraw/zinc/01/81/84/167018184.db2.gz RFFNZCXWIOSKBI-SNVBAGLBSA-N 1 0 193.290 2.804 40 0 AFABRO CCCOc1ccc([C@H](C)[NH3+])cc1C 36720568 167020118 /nfs/dbraw/zinc/02/01/18/167020118.db2.gz RFFNZCXWIOSKBI-JTQLQIEISA-N 1 0 193.290 2.804 40 0 AFABRO CCCOc1ccc([C@H](C)[NH2+]C)cc1 22143886 167020127 /nfs/dbraw/zinc/02/01/27/167020127.db2.gz OTBGTHWNBVWGHB-JTQLQIEISA-N 1 0 193.290 2.756 40 0 AFABRO CCCOc1ccc([C@@H](C)[NH2+]C)cc1 22143883 167020193 /nfs/dbraw/zinc/02/01/93/167020193.db2.gz OTBGTHWNBVWGHB-SNVBAGLBSA-N 1 0 193.290 2.756 40 0 AFABRO CCCOc1cccc([C@@H](C)[NH2+]C)c1 34822179 167020618 /nfs/dbraw/zinc/02/06/18/167020618.db2.gz YILLLQAJKQKNRZ-SNVBAGLBSA-N 1 0 193.290 2.756 40 0 AFABRO CCCOc1cccc([C@H](C)[NH2+]C)c1 34822180 167021859 /nfs/dbraw/zinc/02/18/59/167021859.db2.gz YILLLQAJKQKNRZ-JTQLQIEISA-N 1 0 193.290 2.756 40 0 AFABRO CCCOc1ccccc1[C@@H](C)[NH2+]C 34820679 167022109 /nfs/dbraw/zinc/02/21/09/167022109.db2.gz FVEWLXQIGDVEBF-SNVBAGLBSA-N 1 0 193.290 2.756 40 0 AFABRO CCCOc1ccccc1[C@H](C)[NH2+]C 34820681 167022496 /nfs/dbraw/zinc/02/24/96/167022496.db2.gz FVEWLXQIGDVEBF-JTQLQIEISA-N 1 0 193.290 2.756 40 0 AFABRO CCC[C@@H](C)C[NH2+]Cc1cccnc1 20141314 167030163 /nfs/dbraw/zinc/03/01/63/167030163.db2.gz QDHKPDSVXGGAQU-LLVKDONJSA-N 1 0 192.306 2.607 40 0 AFABRO CCC[C@@H](CC)C[NH2+]C(C)C 1646213 167038064 /nfs/dbraw/zinc/03/80/64/167038064.db2.gz KYRABQRGFKAFJE-SNVBAGLBSA-N 1 0 157.301 2.811 40 0 AFABRO CCC[C@@H](C[NH3+])c1cccs1 41168279 167041538 /nfs/dbraw/zinc/04/15/38/167041538.db2.gz WYCHGKDXPNJODT-QMMMGPOBSA-N 1 0 169.293 2.591 40 0 AFABRO CCC[C@@H](CCC[NH2+]CC1CC1)OC 85396322 167042034 /nfs/dbraw/zinc/04/20/34/167042034.db2.gz HDMQEWFDBDKDPR-LBPRGKRZSA-N 1 0 199.338 2.581 40 0 AFABRO CCC[C@@H](CCC[NH2+]C(C)C)OC 85396427 167042613 /nfs/dbraw/zinc/04/26/13/167042613.db2.gz AEMREHZGDJTTBV-NSHDSACASA-N 1 0 187.327 2.580 40 0 AFABRO CCC[C@@H]([NH2+]C)c1ccc(OC)cc1 35465606 167046347 /nfs/dbraw/zinc/04/63/47/167046347.db2.gz UZLOSARPDOEUSI-GFCCVEGCSA-N 1 0 193.290 2.756 40 0 AFABRO CCC[C@@H]([NH3+])c1sccc1C 44415620 167047406 /nfs/dbraw/zinc/04/74/06/167047406.db2.gz QCDUHGHJNBLUJK-MRVPVSSYSA-N 1 0 169.293 2.856 40 0 AFABRO CCC[C@@H]([NH3+])c1ccc(OC)c(C)c1 36156858 167048975 /nfs/dbraw/zinc/04/89/75/167048975.db2.gz ZYOJCCBUHPDHCL-LLVKDONJSA-N 1 0 193.290 2.804 40 0 AFABRO CCC[C@@H]([NH2+]C)c1ccc(F)cc1 15922167 167049134 /nfs/dbraw/zinc/04/91/34/167049134.db2.gz ZYEDAUQNAGRRCW-LLVKDONJSA-N 1 0 181.254 2.886 40 0 AFABRO CCC[C@@H](OC)c1ccc(C[NH3+])cc1 85391602 167050930 /nfs/dbraw/zinc/05/09/30/167050930.db2.gz YWOLGDIMQCBGJX-GFCCVEGCSA-N 1 0 193.290 2.633 40 0 AFABRO CCC[C@@H]1c2cc[nH]c2CC[N@H+]1CC 223710090 167055148 /nfs/dbraw/zinc/05/51/48/167055148.db2.gz KWQGKKJIIGWIOW-GFCCVEGCSA-N 1 0 192.306 2.734 40 0 AFABRO CCC[C@@H]1C[C@@H](OCCC(C)C)C[NH2+]1 217859705 167055575 /nfs/dbraw/zinc/05/55/75/167055575.db2.gz ZXXMQBRASDRNED-VXGBXAGGSA-N 1 0 199.338 2.580 40 0 AFABRO CCC[C@@H]1c2cc[nH]c2C[C@@H](C)[N@H+]1C 223711192 167055672 /nfs/dbraw/zinc/05/56/72/167055672.db2.gz FPZJRYOFJIOFTI-BXKDBHETSA-N 1 0 192.306 2.732 40 0 AFABRO CCC[C@@H]1[NH2+]CCc2sccc21 41201829 167056262 /nfs/dbraw/zinc/05/62/62/167056262.db2.gz PEZBJUFLHSSYAC-VIFPVBQESA-N 1 0 181.304 2.735 40 0 AFABRO CCC[C@@H]1[NH2+][C@H](CC)Cc2[nH]ccc21 223713720 167056279 /nfs/dbraw/zinc/05/62/79/167056279.db2.gz SIILOGZEUWWECR-KOLCDFICSA-N 1 0 192.306 2.780 40 0 AFABRO CCC[C@@H]1[NH2+][C@@H](CC)Cc2[nH]ccc21 223713624 167056301 /nfs/dbraw/zinc/05/63/01/167056301.db2.gz SIILOGZEUWWECR-ONGXEEELSA-N 1 0 192.306 2.780 40 0 AFABRO CCC[C@@](C)([NH3+])C(C)(C)C 223100273 167059512 /nfs/dbraw/zinc/05/95/12/167059512.db2.gz PHLYUBYGFWTGOW-SECBINFHSA-N 1 0 143.274 2.550 40 0 AFABRO CCC[C@H](C)C[NH2+]Cc1cccnc1 20141317 167065680 /nfs/dbraw/zinc/06/56/80/167065680.db2.gz QDHKPDSVXGGAQU-NSHDSACASA-N 1 0 192.306 2.607 40 0 AFABRO CCC[C@H](CCC[NH2+]C(C)C)OC 85396430 167075847 /nfs/dbraw/zinc/07/58/47/167075847.db2.gz AEMREHZGDJTTBV-LLVKDONJSA-N 1 0 187.327 2.580 40 0 AFABRO CCC[C@H](CC)C[NH2+]C(C)C 2048732 167076044 /nfs/dbraw/zinc/07/60/44/167076044.db2.gz KYRABQRGFKAFJE-JTQLQIEISA-N 1 0 157.301 2.811 40 0 AFABRO CCC[C@H](CCC[NH2+]CC1CC1)OC 85396325 167077250 /nfs/dbraw/zinc/07/72/50/167077250.db2.gz HDMQEWFDBDKDPR-GFCCVEGCSA-N 1 0 199.338 2.581 40 0 AFABRO CCC[C@H](C[NH3+])c1cccs1 41168281 167078160 /nfs/dbraw/zinc/07/81/60/167078160.db2.gz WYCHGKDXPNJODT-MRVPVSSYSA-N 1 0 169.293 2.591 40 0 AFABRO CCC[C@H]([NH2+]C)c1ccc(OC)cc1 35465604 167081204 /nfs/dbraw/zinc/08/12/04/167081204.db2.gz UZLOSARPDOEUSI-LBPRGKRZSA-N 1 0 193.290 2.756 40 0 AFABRO CCC[C@H]([NH3+])c1ccc(OC)c(C)c1 36156857 167082187 /nfs/dbraw/zinc/08/21/87/167082187.db2.gz ZYOJCCBUHPDHCL-NSHDSACASA-N 1 0 193.290 2.804 40 0 AFABRO CCC[C@H]([NH2+]C)c1ccc(F)cc1 15922168 167082907 /nfs/dbraw/zinc/08/29/07/167082907.db2.gz ZYEDAUQNAGRRCW-NSHDSACASA-N 1 0 181.254 2.886 40 0 AFABRO CCC[C@H]([NH3+])c1sccc1C 44415619 167082957 /nfs/dbraw/zinc/08/29/57/167082957.db2.gz QCDUHGHJNBLUJK-QMMMGPOBSA-N 1 0 169.293 2.856 40 0 AFABRO CCC[C@H](OC)c1ccc(C[NH3+])cc1 85391598 167087624 /nfs/dbraw/zinc/08/76/24/167087624.db2.gz YWOLGDIMQCBGJX-LBPRGKRZSA-N 1 0 193.290 2.633 40 0 AFABRO CCC[C@H]1[NH2+][C@@H](CC)Cc2[nH]ccc21 223713673 167089977 /nfs/dbraw/zinc/08/99/77/167089977.db2.gz SIILOGZEUWWECR-GXSJLCMTSA-N 1 0 192.306 2.780 40 0 AFABRO CCC[C@H]1C[C@H](OCCC(C)C)C[NH2+]1 217859643 167090820 /nfs/dbraw/zinc/09/08/20/167090820.db2.gz ZXXMQBRASDRNED-RYUDHWBXSA-N 1 0 199.338 2.580 40 0 AFABRO CCC[C@H]1[NH2+]CCc2sccc21 41201826 167090910 /nfs/dbraw/zinc/09/09/10/167090910.db2.gz PEZBJUFLHSSYAC-SECBINFHSA-N 1 0 181.304 2.735 40 0 AFABRO CCC[C@H]1c2cc[nH]c2C[C@@H](C)[N@H+]1C 223711252 167090988 /nfs/dbraw/zinc/09/09/88/167090988.db2.gz FPZJRYOFJIOFTI-SKDRFNHKSA-N 1 0 192.306 2.732 40 0 AFABRO CCC[C@H]1[NH2+][C@H](CC)Cc2[nH]ccc21 223713768 167091323 /nfs/dbraw/zinc/09/13/23/167091323.db2.gz SIILOGZEUWWECR-MWLCHTKSSA-N 1 0 192.306 2.780 40 0 AFABRO CCC[C@H]1c2cc[nH]c2CC[N@H+]1CC 223710144 167091614 /nfs/dbraw/zinc/09/16/14/167091614.db2.gz KWQGKKJIIGWIOW-LBPRGKRZSA-N 1 0 192.306 2.734 40 0 AFABRO CCC[C@](C)([NH3+])C(C)(C)C 223100220 167092761 /nfs/dbraw/zinc/09/27/61/167092761.db2.gz PHLYUBYGFWTGOW-VIFPVBQESA-N 1 0 143.274 2.550 40 0 AFABRO CCC[n+]1cccc2ccccc21 1718559 167095705 /nfs/dbraw/zinc/09/57/05/167095705.db2.gz HJLJXUSVKKDAJT-UHFFFAOYSA-N 1 0 172.251 2.537 40 0 AFABRO CCC[n+]1ccc2ccccc2c1 2517102 167097741 /nfs/dbraw/zinc/09/77/41/167097741.db2.gz NODRFQNUEKRXRF-UHFFFAOYSA-N 1 0 172.251 2.537 40 0 AFABRO CCCc1ccc(C[NH2+]CC)n1CC 226020843 167103314 /nfs/dbraw/zinc/10/33/14/167103314.db2.gz QXEDRBWIEWFIGB-UHFFFAOYSA-N 1 0 194.322 2.570 40 0 AFABRO CCCc1ccc(C[NH2+]CC(C)C)[nH]1 226020504 167103443 /nfs/dbraw/zinc/10/34/43/167103443.db2.gz IVPZUTTZTMMZAX-UHFFFAOYSA-N 1 0 194.322 2.713 40 0 AFABRO CCC[NH2+][C@H]1CCc2ccc(C)cc21 42405464 167002875 /nfs/dbraw/zinc/00/28/75/167002875.db2.gz FQQMDQLRQAIUOL-ZDUSSCGKSA-N 1 0 189.302 2.982 40 0 AFABRO CCCc1[nH+]c(C)cc2[nH]ccc12 223716829 167110481 /nfs/dbraw/zinc/11/04/81/167110481.db2.gz XYWGESDECVPFCL-UHFFFAOYSA-N 1 0 174.247 2.824 40 0 AFABRO CCCn1c(C)cc(C[NH2+]CC)c1C 223658953 167117871 /nfs/dbraw/zinc/11/78/71/167117871.db2.gz MKQGUSZSUHEDHF-UHFFFAOYSA-N 1 0 194.322 2.624 40 0 AFABRO CCCn1ccc([C@H](C)[NH2+]CC)c1 78405886 167121061 /nfs/dbraw/zinc/12/10/61/167121061.db2.gz NIHKQGPSLWQDOH-JTQLQIEISA-N 1 0 180.295 2.569 40 0 AFABRO CCCn1ccc([C@@H](C)[NH2+]CC)c1 78405881 167121277 /nfs/dbraw/zinc/12/12/77/167121277.db2.gz NIHKQGPSLWQDOH-SNVBAGLBSA-N 1 0 180.295 2.569 40 0 AFABRO CCCn1ccc([C@H](C)[NH2+]C(C)C)c1 78406001 167121396 /nfs/dbraw/zinc/12/13/96/167121396.db2.gz LAEXCMNDWLKIQO-NSHDSACASA-N 1 0 194.322 2.957 40 0 AFABRO CCCn1cccc1C[NH2+]CC(C)C 85584193 167122053 /nfs/dbraw/zinc/12/20/53/167122053.db2.gz APKYCYUIRCBRSK-UHFFFAOYSA-N 1 0 194.322 2.644 40 0 AFABRO CCCn1cccc1C[NH+](CC)CC 225308645 167122135 /nfs/dbraw/zinc/12/21/35/167122135.db2.gz LPPXRZJNBKLUDZ-UHFFFAOYSA-N 1 0 194.322 2.740 40 0 AFABRO CCCn1ccc([C@@H](C)[NH2+]C(C)C)c1 78405996 167122141 /nfs/dbraw/zinc/12/21/41/167122141.db2.gz LAEXCMNDWLKIQO-LLVKDONJSA-N 1 0 194.322 2.957 40 0 AFABRO CCN(C(C)=[NH2+])c1ccccc1 1625185 167131023 /nfs/dbraw/zinc/13/10/23/167131023.db2.gz LHHGNFDTLLPZPI-UHFFFAOYSA-N 1 0 162.236 2.510 40 0 AFABRO CC[NH+](CC)CCC1CCCC1 1670943 167167949 /nfs/dbraw/zinc/16/79/49/167167949.db2.gz OYVYRNDMWLSZAD-UHFFFAOYSA-N 1 0 169.312 2.909 40 0 AFABRO CC[NH+](CC)Cc1cccn1C1CC1 225308747 167168843 /nfs/dbraw/zinc/16/88/43/167168843.db2.gz FRGQEMOQTJLVGH-UHFFFAOYSA-N 1 0 192.306 2.665 40 0 AFABRO CC[NH+](CC)Cc1ccc(Cl)nc1 19389732 167171279 /nfs/dbraw/zinc/17/12/79/167171279.db2.gz BCJJSACHPXGBEZ-UHFFFAOYSA-N 1 0 198.697 2.577 40 0 AFABRO CC[NH+](CC)Cc1ccc(OC)cc1 3613376 167171297 /nfs/dbraw/zinc/17/12/97/167171297.db2.gz SGWVMJQOZQJACY-UHFFFAOYSA-N 1 0 193.290 2.537 40 0 AFABRO CC[NH+](CC)c1cc(C)c(N)cc1C 5544043 167172610 /nfs/dbraw/zinc/17/26/10/167172610.db2.gz VSXMMRWKKMCSEP-UHFFFAOYSA-N 1 0 192.306 2.732 40 0 AFABRO CC[NH+](CC)c1cc(C)c(N)c(C)c1 34355394 167173309 /nfs/dbraw/zinc/17/33/09/167173309.db2.gz YTEPJDDAQWIJEP-UHFFFAOYSA-N 1 0 192.306 2.732 40 0 AFABRO CC[NH+](CC)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@@]23CC 1240808 167174246 /nfs/dbraw/zinc/17/42/46/167174246.db2.gz WSNIIOHKULYGRI-SYLRKERUSA-N 1 0 193.334 2.763 40 0 AFABRO CC[N@@H+]1CCCC[C@@H]1c1ccoc1 72221612 167200843 /nfs/dbraw/zinc/20/08/43/167200843.db2.gz AKQVHHXYOGEIOX-LLVKDONJSA-N 1 0 179.263 2.827 40 0 AFABRO CC[N@@H+]1CCCC[C@H]1c1ccccn1 72210983 167201047 /nfs/dbraw/zinc/20/10/47/167201047.db2.gz WDVWXEBYXBYDKI-LBPRGKRZSA-N 1 0 190.290 2.629 40 0 AFABRO CC[N@@H+]1CCCC[C@H]1c1ccncc1 72211040 167201856 /nfs/dbraw/zinc/20/18/56/167201856.db2.gz BKXWBLMBEXDYKG-LBPRGKRZSA-N 1 0 190.290 2.629 40 0 AFABRO CC[N@@H+]1CCCC[C@H]1c1ccco1 60261874 167202507 /nfs/dbraw/zinc/20/25/07/167202507.db2.gz XGYSLOUFQZVULX-JTQLQIEISA-N 1 0 179.263 2.827 40 0 AFABRO CC[N@@H+]1CCCC[C@@H]1c1ccncc1 72211039 167202755 /nfs/dbraw/zinc/20/27/55/167202755.db2.gz BKXWBLMBEXDYKG-GFCCVEGCSA-N 1 0 190.290 2.629 40 0 AFABRO CC[N@@H+]1CCCC[C@@H]1c1cccnc1 72211008 167202845 /nfs/dbraw/zinc/20/28/45/167202845.db2.gz CYNLOZKJYHZTHH-GFCCVEGCSA-N 1 0 190.290 2.629 40 0 AFABRO CC[N@@H+]1CCCC[C@@H]1c1ccccn1 72210982 167203389 /nfs/dbraw/zinc/20/33/89/167203389.db2.gz WDVWXEBYXBYDKI-GFCCVEGCSA-N 1 0 190.290 2.629 40 0 AFABRO CC[N@@H+]1CCCC[C@H]1c1ccoc1 72221613 167203825 /nfs/dbraw/zinc/20/38/25/167203825.db2.gz AKQVHHXYOGEIOX-NSHDSACASA-N 1 0 179.263 2.827 40 0 AFABRO CC[N@@H+]1CCCC[C@H]1c1cccnc1 72211009 167203893 /nfs/dbraw/zinc/20/38/93/167203893.db2.gz CYNLOZKJYHZTHH-LBPRGKRZSA-N 1 0 190.290 2.629 40 0 AFABRO CC[N@@H+]1CCCC[C@@H]1c1ccco1 60261871 167204227 /nfs/dbraw/zinc/20/42/27/167204227.db2.gz XGYSLOUFQZVULX-SNVBAGLBSA-N 1 0 179.263 2.827 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1cc(C)ccn1 72211178 167205267 /nfs/dbraw/zinc/20/52/67/167205267.db2.gz UGYJPZQYMRAWTG-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1ncccc1C 72211124 167205325 /nfs/dbraw/zinc/20/53/25/167205325.db2.gz QSYLOIFKXQIZDU-NSHDSACASA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1cc(C)ccn1 72211177 167205558 /nfs/dbraw/zinc/20/55/58/167205558.db2.gz UGYJPZQYMRAWTG-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1ccc(F)cc1 72221833 167205593 /nfs/dbraw/zinc/20/55/93/167205593.db2.gz UGGMKFUTGDZGSR-GFCCVEGCSA-N 1 0 193.265 2.983 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1ccncc1C 72219505 167205747 /nfs/dbraw/zinc/20/57/47/167205747.db2.gz JTIJCXXKDJPGSE-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1cnccc1C 72211390 167205784 /nfs/dbraw/zinc/20/57/84/167205784.db2.gz SKPCHTWRDBMVAZ-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1cccc(C)n1 72211070 167206520 /nfs/dbraw/zinc/20/65/20/167206520.db2.gz WJOLKLWVYFAKIQ-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1cccnc1C 72211282 167206559 /nfs/dbraw/zinc/20/65/59/167206559.db2.gz NLHLRXFUVYFMBK-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1cncc(C)c1 72211334 167206675 /nfs/dbraw/zinc/20/66/75/167206675.db2.gz VXQLDCBDULJVKR-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1ccsc1 72221678 167207908 /nfs/dbraw/zinc/20/79/08/167207908.db2.gz OVALORDPRQKRAU-JTQLQIEISA-N 1 0 181.304 2.905 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1cccs1 71856398 167208249 /nfs/dbraw/zinc/20/82/49/167208249.db2.gz JSTZUIGZRCCPMS-SECBINFHSA-N 1 0 181.304 2.905 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1ccsc1 72221677 167208341 /nfs/dbraw/zinc/20/83/41/167208341.db2.gz OVALORDPRQKRAU-SNVBAGLBSA-N 1 0 181.304 2.905 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1cccnc1C 72211283 167208372 /nfs/dbraw/zinc/20/83/72/167208372.db2.gz NLHLRXFUVYFMBK-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1cccc(C)n1 72211069 167208489 /nfs/dbraw/zinc/20/84/89/167208489.db2.gz WJOLKLWVYFAKIQ-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1ccc(C)nc1 72211231 167209628 /nfs/dbraw/zinc/20/96/28/167209628.db2.gz XLIYSBRASVBQFS-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1ccc(F)cc1 72221834 167209720 /nfs/dbraw/zinc/20/97/20/167209720.db2.gz UGGMKFUTGDZGSR-LBPRGKRZSA-N 1 0 193.265 2.983 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1ccnc(C)c1 72219450 167209778 /nfs/dbraw/zinc/20/97/78/167209778.db2.gz CMELISBTKBIUEW-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1ccc(C)nc1 72211230 167210704 /nfs/dbraw/zinc/21/07/04/167210704.db2.gz XLIYSBRASVBQFS-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCc2[nH]ccc2[C@@H]1C(C)C 223710219 167221863 /nfs/dbraw/zinc/22/18/63/167221863.db2.gz QCGGDCVQQJPXCE-LBPRGKRZSA-N 1 0 192.306 2.590 40 0 AFABRO CC[NH2+]CCC1CCC(C)CC1 1604305 167261816 /nfs/dbraw/zinc/26/18/16/167261816.db2.gz VZROUZZXULTHGV-UHFFFAOYSA-N 1 0 169.312 2.812 40 0 AFABRO CC[NH2+]CCSc1ccc(F)cc1 42222149 167267721 /nfs/dbraw/zinc/26/77/21/167267721.db2.gz SRAWXWICZQNEGK-UHFFFAOYSA-N 1 0 199.294 2.527 40 0 AFABRO CC[NH2+]Cc1ccc(OC(C)C)cc1 34657795 167273460 /nfs/dbraw/zinc/27/34/60/167273460.db2.gz SLHHNHXTTNGROL-UHFFFAOYSA-N 1 0 193.290 2.583 40 0 AFABRO CC[NH2+]Cc1cc(C)n(C(C)C)c1C 82588869 167273926 /nfs/dbraw/zinc/27/39/26/167273926.db2.gz URESOVGVXSAHAV-UHFFFAOYSA-N 1 0 194.322 2.795 40 0 AFABRO CC[NH2+]Cc1cc(C)ccc1OCC 71403810 167275630 /nfs/dbraw/zinc/27/56/30/167275630.db2.gz CGEFDKFIVYODNY-UHFFFAOYSA-N 1 0 193.290 2.503 40 0 AFABRO CC[NH2+]Cc1ccc(F)c(Cl)c1 53149964 167275957 /nfs/dbraw/zinc/27/59/57/167275957.db2.gz NZESHMHIHLMUFX-UHFFFAOYSA-N 1 0 187.645 2.589 40 0 AFABRO CC[NH2+]Cc1cccn1[C@@H](C)CC 223689211 167276197 /nfs/dbraw/zinc/27/61/97/167276197.db2.gz KFAXUQBOCVTULR-JTQLQIEISA-N 1 0 180.295 2.569 40 0 AFABRO CC[NH2+]Cc1cccc(C)c1OCC 95094830 167277202 /nfs/dbraw/zinc/27/72/02/167277202.db2.gz ROIUWARDNRXXKT-UHFFFAOYSA-N 1 0 193.290 2.503 40 0 AFABRO CC[NH2+]Cc1ccn([C@H](C)CC)c1 223692704 167277641 /nfs/dbraw/zinc/27/76/41/167277641.db2.gz BSVWTMXLQNWFTC-SNVBAGLBSA-N 1 0 180.295 2.569 40 0 AFABRO CC[NH2+]Cc1ccn([C@@H](C)CC)c1 223692656 167277746 /nfs/dbraw/zinc/27/77/46/167277746.db2.gz BSVWTMXLQNWFTC-JTQLQIEISA-N 1 0 180.295 2.569 40 0 AFABRO CC[NH2+]Cc1csc2c1CCCC2 85396378 167278417 /nfs/dbraw/zinc/27/84/17/167278417.db2.gz STAXDPKQSDMZJI-UHFFFAOYSA-N 1 0 195.331 2.736 40 0 AFABRO CC[NH2+]Cc1cccn1[C@H](C)CC 223689258 167279132 /nfs/dbraw/zinc/27/91/32/167279132.db2.gz KFAXUQBOCVTULR-SNVBAGLBSA-N 1 0 180.295 2.569 40 0 AFABRO CC[NH2+][C@@H](C)c1ccccc1OCC 19476172 167283617 /nfs/dbraw/zinc/28/36/17/167283617.db2.gz DGNNPHRJEVAJTI-JTQLQIEISA-N 1 0 193.290 2.756 40 0 AFABRO CC[NH2+][C@@H](C)c1cccc(OCC)c1 34822231 167284828 /nfs/dbraw/zinc/28/48/28/167284828.db2.gz ONYHIRVBPSYUPB-JTQLQIEISA-N 1 0 193.290 2.756 40 0 AFABRO CC[NH2+][C@@H](C)c1ccn(C(C)C)c1 78405889 167285039 /nfs/dbraw/zinc/28/50/39/167285039.db2.gz YNIPQLTWXDMLTF-JTQLQIEISA-N 1 0 180.295 2.740 40 0 AFABRO CC[NH2+][C@@H](C)c1ccc(OCC)cc1 19512904 167285325 /nfs/dbraw/zinc/28/53/25/167285325.db2.gz CDUJETMFZFXYRV-JTQLQIEISA-N 1 0 193.290 2.756 40 0 AFABRO CC[NH2+][C@@H]1CCCCC[C@H]1OC(C)C 49894756 167290137 /nfs/dbraw/zinc/29/01/37/167290137.db2.gz JQIHWSHQNPGZCQ-VXGBXAGGSA-N 1 0 199.338 2.722 40 0 AFABRO CC[NH2+][C@@H]1CCCCCC[C@@H]1OCC 44045634 167291183 /nfs/dbraw/zinc/29/11/83/167291183.db2.gz PKACCBJMYOZDFL-NEPJUHHUSA-N 1 0 199.338 2.724 40 0 AFABRO CC[NH2+][C@@H]1CCCCC[C@@H]1OC(C)C 49894752 167291401 /nfs/dbraw/zinc/29/14/01/167291401.db2.gz JQIHWSHQNPGZCQ-NEPJUHHUSA-N 1 0 199.338 2.722 40 0 AFABRO CC[NH2+][C@@H]1CCCCCC[C@H]1OCC 44045642 167291682 /nfs/dbraw/zinc/29/16/82/167291682.db2.gz PKACCBJMYOZDFL-VXGBXAGGSA-N 1 0 199.338 2.724 40 0 AFABRO CC[NH2+][C@H](C)c1ccc(OCC)cc1 19512906 167296405 /nfs/dbraw/zinc/29/64/05/167296405.db2.gz CDUJETMFZFXYRV-SNVBAGLBSA-N 1 0 193.290 2.756 40 0 AFABRO CC[NH2+][C@H](C)c1ccn(C(C)C)c1 78405892 167298040 /nfs/dbraw/zinc/29/80/40/167298040.db2.gz YNIPQLTWXDMLTF-SNVBAGLBSA-N 1 0 180.295 2.740 40 0 AFABRO CC[NH2+][C@H](C)c1cccc(OCC)c1 34822232 167298376 /nfs/dbraw/zinc/29/83/76/167298376.db2.gz ONYHIRVBPSYUPB-SNVBAGLBSA-N 1 0 193.290 2.756 40 0 AFABRO CC[NH2+][C@H](C)c1ccccc1OCC 19476173 167299037 /nfs/dbraw/zinc/29/90/37/167299037.db2.gz DGNNPHRJEVAJTI-SNVBAGLBSA-N 1 0 193.290 2.756 40 0 AFABRO CC[NH2+][C@H]1CCCCCC[C@@H]1OCC 44045638 167301439 /nfs/dbraw/zinc/30/14/39/167301439.db2.gz PKACCBJMYOZDFL-RYUDHWBXSA-N 1 0 199.338 2.724 40 0 AFABRO CC[NH2+][C@H]1CCCCCC[C@H]1OCC 44045645 167301768 /nfs/dbraw/zinc/30/17/68/167301768.db2.gz PKACCBJMYOZDFL-NWDGAFQWSA-N 1 0 199.338 2.724 40 0 AFABRO CC[NH2+][C@H]1CCCCC[C@@H]1OC(C)C 49894754 167302541 /nfs/dbraw/zinc/30/25/41/167302541.db2.gz JQIHWSHQNPGZCQ-RYUDHWBXSA-N 1 0 199.338 2.722 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1cncc(C)c1 72211335 167208794 /nfs/dbraw/zinc/20/87/94/167208794.db2.gz VXQLDCBDULJVKR-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1ccncc1C 72219506 167208960 /nfs/dbraw/zinc/20/89/60/167208960.db2.gz JTIJCXXKDJPGSE-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1ccnc(C)c1 72219449 167209162 /nfs/dbraw/zinc/20/91/62/167209162.db2.gz CMELISBTKBIUEW-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1cnccc1C 72211389 167209185 /nfs/dbraw/zinc/20/91/85/167209185.db2.gz SKPCHTWRDBMVAZ-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@@H]1c1ncccc1C 72211123 167209337 /nfs/dbraw/zinc/20/93/37/167209337.db2.gz QSYLOIFKXQIZDU-LLVKDONJSA-N 1 0 190.290 2.547 40 0 AFABRO CC[N@@H+]1CCC[C@H]1c1cccs1 71856399 167209504 /nfs/dbraw/zinc/20/95/04/167209504.db2.gz JSTZUIGZRCCPMS-VIFPVBQESA-N 1 0 181.304 2.905 40 0 AFABRO CCO[C@H](C[C@H]1CCCC[NH2+]1)C(C)C 96530066 167407698 /nfs/dbraw/zinc/40/76/98/167407698.db2.gz UXLPEJGILKKKPK-VXGBXAGGSA-N 1 0 199.338 2.580 40 0 AFABRO CCOc1ccc([C@H]([NH3+])C(C)C)cc1 15014409 167423270 /nfs/dbraw/zinc/42/32/70/167423270.db2.gz AGBMLKBCMNVDCZ-GFCCVEGCSA-N 1 0 193.290 2.741 40 0 AFABRO CC[C@@H](C)[NH2+]Cc1ccc(F)s1 256052241 167475143 /nfs/dbraw/zinc/47/51/43/167475143.db2.gz MNHOCPGZRQSKMH-SSDOTTSWSA-N 1 0 187.283 2.775 40 0 AFABRO CC[C@@H]([NH3+])c1cc(F)ccc1C 55345985 167526251 /nfs/dbraw/zinc/52/62/51/167526251.db2.gz DOQFVLMRSNRSIZ-SNVBAGLBSA-N 1 0 167.227 2.544 40 0 AFABRO CC[C@H](C)c1ccc(C[NH3+])cc1 41167796 167633731 /nfs/dbraw/zinc/63/37/31/167633731.db2.gz XFIMXGNMAFZZRU-VIFPVBQESA-N 1 0 163.264 2.659 40 0 AFABRO CC[C@H](CCOC)C[NH2+]C1CCCC1 85396313 167641306 /nfs/dbraw/zinc/64/13/06/167641306.db2.gz DNZGCYKCKREYKL-LLVKDONJSA-N 1 0 199.338 2.581 40 0 AFABRO CC[C@H](C[NH+](C)C)c1ccccc1 2043282 167642501 /nfs/dbraw/zinc/64/25/01/167642501.db2.gz UMAKZNFESLTKKX-LLVKDONJSA-N 1 0 177.291 2.742 40 0 AFABRO CC[C@H]([NH3+])c1ccc(SC)nc1C 72224079 167661364 /nfs/dbraw/zinc/66/13/64/167661364.db2.gz YAVADQIATCCEDZ-VIFPVBQESA-N 1 0 196.319 2.522 40 0 AFABRO CC[C@H](c1ccccc1)[NH+](C)C 1632644 167672035 /nfs/dbraw/zinc/67/20/35/167672035.db2.gz NKNKIKKRCHVEGU-LLVKDONJSA-N 1 0 163.264 2.699 40 0 AFABRO CC[C@H]1Cc2[nH]ccc2[C@@H](C(C)C)[NH2+]1 223713899 167697641 /nfs/dbraw/zinc/69/76/41/167697641.db2.gz UTGCGJZLDLFFDT-JOYOIKCWSA-N 1 0 192.306 2.636 40 0 AFABRO CC[C@H]1Cc2[nH]ccc2C(C(C)C)=[NH+]1 223708549 167698600 /nfs/dbraw/zinc/69/86/00/167698600.db2.gz XNXHTEUOPJMJJL-VIFPVBQESA-N 1 0 190.290 2.795 40 0 AFABRO CCc1ccc([C@H](C)CC[NH3+])cc1 11629493 167743164 /nfs/dbraw/zinc/74/31/64/167743164.db2.gz NAMYYVSNNXNUEH-SNVBAGLBSA-N 1 0 177.291 2.701 40 0 AFABRO CCc1ccccc1C1CC[NH2+]CC1 62951097 167753431 /nfs/dbraw/zinc/75/34/31/167753431.db2.gz CGOGQDJGHQWGGB-UHFFFAOYSA-N 1 0 189.302 2.716 40 0 AFABRO CCn1c(C)ccc1C[NH2+]CC(C)C 226019094 167795377 /nfs/dbraw/zinc/79/53/77/167795377.db2.gz RUDMSBULJADERF-UHFFFAOYSA-N 1 0 194.322 2.562 40 0 AFABRO CCn1ccc([C@H](C)[NH2+]C(C)C)c1 78405993 167802882 /nfs/dbraw/zinc/80/28/82/167802882.db2.gz KNBJTFWYQUEQOO-JTQLQIEISA-N 1 0 180.295 2.567 40 0 AFABRO CCn1ccc([C@@H](C)[NH2+]C(C)C)c1 78405986 167802913 /nfs/dbraw/zinc/80/29/13/167802913.db2.gz KNBJTFWYQUEQOO-SNVBAGLBSA-N 1 0 180.295 2.567 40 0 AFABRO CN(C)c1ccc([N+]#N)cc1Cl 5140621 167856836 /nfs/dbraw/zinc/85/68/36/167856836.db2.gz GVVSBXXPMFLAIY-UHFFFAOYSA-N 1 0 182.634 2.891 40 0 AFABRO C[NH2+]C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 13777635 167982597 /nfs/dbraw/zinc/98/25/97/167982597.db2.gz FQPYRWAIWQNTFQ-UNTZMWQOSA-N 1 0 193.334 2.955 40 0 AFABRO C[NH2+][C@@H]1CCC[C@@H]1Cc1ccccc1 48770193 168041546 /nfs/dbraw/zinc/04/15/46/168041546.db2.gz JNZXFGOAOGHIRV-CHWSQXEVSA-N 1 0 189.302 2.617 40 0 in-vitro AFABRO C[NH2+]CC[C@@H](C)c1ccccc1C 41200144 168000291 /nfs/dbraw/zinc/00/02/91/168000291.db2.gz SBRVBSRYGSZLGN-LLVKDONJSA-N 1 0 177.291 2.708 40 0 AFABRO C[NH2+]CC[C@H](C)c1ccccc1C 41200141 168000474 /nfs/dbraw/zinc/00/04/74/168000474.db2.gz SBRVBSRYGSZLGN-NSHDSACASA-N 1 0 177.291 2.708 40 0 AFABRO C[NH2+]C[C@@H]1C[C@H]1c1ccc(C)c(C)c1 54588829 168009036 /nfs/dbraw/zinc/00/90/36/168009036.db2.gz KMEKYTDSJUZDJT-STQMWFEESA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@@H]1C[C@H]1c1ccc(Cl)cc1 54588490 168009492 /nfs/dbraw/zinc/00/94/92/168009492.db2.gz KXQNBADXPDWBIX-ONGXEEELSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@@H]1C[C@H]1c1cccc(Cl)c1 54588521 168009514 /nfs/dbraw/zinc/00/95/14/168009514.db2.gz PVBRALOXNBWOQT-ONGXEEELSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@@H]1C[C@H]1c1ccccc1Cl 54588689 168009641 /nfs/dbraw/zinc/00/96/41/168009641.db2.gz RKTUUDIHEHJLQJ-WCBMZHEXSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@@H]1C[C@@H]1c1cccc(Cl)c1 54588518 168009708 /nfs/dbraw/zinc/00/97/08/168009708.db2.gz PVBRALOXNBWOQT-GXSJLCMTSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@@H]1C[C@@H]1c1ccccc1Cl 54588685 168009804 /nfs/dbraw/zinc/00/98/04/168009804.db2.gz RKTUUDIHEHJLQJ-WPRPVWTQSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@@H]1C[C@@H]1c1ccc(C)c(C)c1 54588831 168009929 /nfs/dbraw/zinc/00/99/29/168009929.db2.gz KMEKYTDSJUZDJT-QWHCGFSZSA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@@H]1C[C@@H]1c1cc(C)cc(C)c1 54590174 168009997 /nfs/dbraw/zinc/00/99/97/168009997.db2.gz FMMDFZNAQQVFOL-QWHCGFSZSA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@@H]1C[C@@H]1c1ccc(Cl)cc1 54588486 168010006 /nfs/dbraw/zinc/01/00/06/168010006.db2.gz KXQNBADXPDWBIX-GXSJLCMTSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@@H]1C[C@H]1c1cc(C)cc(C)c1 54590172 168010157 /nfs/dbraw/zinc/01/01/57/168010157.db2.gz FMMDFZNAQQVFOL-STQMWFEESA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@H]1C[C@H]1c1cccc(Cl)c1 54588523 168013732 /nfs/dbraw/zinc/01/37/32/168013732.db2.gz PVBRALOXNBWOQT-KOLCDFICSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@H]1C[C@H]1c1cc(C)cc(C)c1 54590169 168013819 /nfs/dbraw/zinc/01/38/19/168013819.db2.gz FMMDFZNAQQVFOL-OLZOCXBDSA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@H]1C[C@@H]1c1ccc(Cl)cc1 54588488 168013910 /nfs/dbraw/zinc/01/39/10/168013910.db2.gz KXQNBADXPDWBIX-MWLCHTKSSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@H]1C[C@H]1c1ccc(C)c(C)c1 54588825 168014131 /nfs/dbraw/zinc/01/41/31/168014131.db2.gz KMEKYTDSJUZDJT-OLZOCXBDSA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@H]1C[C@H]1c1ccccc1Cl 54588690 168014236 /nfs/dbraw/zinc/01/42/36/168014236.db2.gz RKTUUDIHEHJLQJ-PSASIEDQSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@H]1C[C@@H]1c1cccc(Cl)c1 54588519 168014503 /nfs/dbraw/zinc/01/45/03/168014503.db2.gz PVBRALOXNBWOQT-MWLCHTKSSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@H]1C[C@@H]1c1ccc(C)c(C)c1 54588827 168014766 /nfs/dbraw/zinc/01/47/66/168014766.db2.gz KMEKYTDSJUZDJT-CHWSQXEVSA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]C[C@H]1C[C@H]1c1ccc(Cl)cc1 54588492 168014830 /nfs/dbraw/zinc/01/48/30/168014830.db2.gz KXQNBADXPDWBIX-KOLCDFICSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@H]1C[C@@H]1c1ccccc1Cl 54588687 168014937 /nfs/dbraw/zinc/01/49/37/168014937.db2.gz RKTUUDIHEHJLQJ-SCZZXKLOSA-N 1 0 195.693 2.663 40 0 AFABRO C[NH2+]C[C@H]1C[C@@H]1c1cc(C)cc(C)c1 54590170 168014961 /nfs/dbraw/zinc/01/49/61/168014961.db2.gz FMMDFZNAQQVFOL-CHWSQXEVSA-N 1 0 189.302 2.626 40 0 AFABRO C[NH2+]Cc1cc(C)ccc1OC(C)C 70954715 168017126 /nfs/dbraw/zinc/01/71/26/168017126.db2.gz IKXQFQVFNPQOLZ-UHFFFAOYSA-N 1 0 193.290 2.502 40 0 AFABRO C[NH2+]Cc1ccc(C)c2ccccc12 70679871 168018590 /nfs/dbraw/zinc/01/85/90/168018590.db2.gz NALGVBVMIHNVKJ-UHFFFAOYSA-N 1 0 185.270 2.868 40 0 AFABRO C[NH2+]Cc1cccc(-c2ccco2)c1 12370317 168018800 /nfs/dbraw/zinc/01/88/00/168018800.db2.gz WMCXJYGZLCREMM-UHFFFAOYSA-N 1 0 187.242 2.666 40 0 in-vitro AFABRO C[NH2+]Cc1cccc(C)c1OC(C)C 95094849 168019263 /nfs/dbraw/zinc/01/92/63/168019263.db2.gz WFURTBDAWOSGDU-UHFFFAOYSA-N 1 0 193.290 2.502 40 0 AFABRO C[NH2+]Cc1ccn(C2CCCCC2)c1 223693549 168019931 /nfs/dbraw/zinc/01/99/31/168019931.db2.gz AATWSEJBSBQWSE-UHFFFAOYSA-N 1 0 192.306 2.713 40 0 AFABRO C[NH2+]Cc1cccn1C1CCCCC1 223690076 168020122 /nfs/dbraw/zinc/02/01/22/168020122.db2.gz BBNNUUCQYRWKPH-UHFFFAOYSA-N 1 0 192.306 2.713 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1ccc(C)cc1 70452913 168029982 /nfs/dbraw/zinc/02/99/82/168029982.db2.gz PRDRSLUGWHZBTO-LAHYYIKRSA-N 1 0 175.275 2.616 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1c(F)cccc1F 70452988 168029997 /nfs/dbraw/zinc/02/99/97/168029997.db2.gz SOOQXHZHMKYVLV-CZEYKFRCSA-N 1 0 197.228 2.586 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1cccc(C)c1 70453136 168030164 /nfs/dbraw/zinc/03/01/64/168030164.db2.gz UYHAVVUZRJIWTM-AEZGRPFRSA-N 1 0 175.275 2.616 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1ccccc1Cl 70452950 168030240 /nfs/dbraw/zinc/03/02/40/168030240.db2.gz HIABIHSYDWPOMP-FLOXNTQESA-N 1 0 195.693 2.961 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1cccc(Cl)c1 70452819 168030297 /nfs/dbraw/zinc/03/02/97/168030297.db2.gz AMLDURPEXBBOQX-UCUJLANTSA-N 1 0 195.693 2.961 40 0 AFABRO C[NH2+][C@@H](C)/C=C(\C)c1ccccc1 70453372 168030484 /nfs/dbraw/zinc/03/04/84/168030484.db2.gz LOOQZOCRXIARFI-USKTWTLRSA-N 1 0 175.275 2.698 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1ccc(Cl)cc1 70453291 168030569 /nfs/dbraw/zinc/03/05/69/168030569.db2.gz KDUFMKVPTWYMBJ-NWALNABHSA-N 1 0 195.693 2.961 40 0 AFABRO C[NH2+][C@@H](C)/C=C/c1ccc(F)cc1F 70452782 168031356 /nfs/dbraw/zinc/03/13/56/168031356.db2.gz QVRNMULLXFCZJL-RTMURIBGSA-N 1 0 197.228 2.586 40 0 AFABRO C[NH2+][C@@H](C)C1C2CC3CC(C2)CC1C3 44460168 168031554 /nfs/dbraw/zinc/03/15/54/168031554.db2.gz KYFBJODZLRBIAJ-DDNJXNFVSA-N 1 0 193.334 2.667 40 0 AFABRO C[NH2+][C@@H](C)CCc1cccc(C)c1 38001024 168031700 /nfs/dbraw/zinc/03/17/00/168031700.db2.gz RKUNTIFFQFJCTJ-NSHDSACASA-N 1 0 177.291 2.536 40 0 AFABRO C[NH2+][C@@H](C)Cc1cccc2occc12 299817137 168031726 /nfs/dbraw/zinc/03/17/26/168031726.db2.gz FTXAAPPHMKXGSC-VIFPVBQESA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@@H](C)CCc1cccc(Cl)c1 38000987 168031901 /nfs/dbraw/zinc/03/19/01/168031901.db2.gz YQPBSBFIEZUBMH-VIFPVBQESA-N 1 0 197.709 2.881 40 0 AFABRO C[NH2+][C@@H](C)CCc1ccccc1Cl 38000991 168031921 /nfs/dbraw/zinc/03/19/21/168031921.db2.gz VQZFGDPENFZWBI-VIFPVBQESA-N 1 0 197.709 2.881 40 0 AFABRO C[NH2+][C@@H](C)Cc1ccc2ccoc2c1 299817280 168032519 /nfs/dbraw/zinc/03/25/19/168032519.db2.gz QLAAURQYEAEHBO-VIFPVBQESA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@@H](C)CCc1c(F)cccc1F 70452990 168032679 /nfs/dbraw/zinc/03/26/79/168032679.db2.gz ZRKHRHKITJDTJF-QMMMGPOBSA-N 1 0 199.244 2.505 40 0 AFABRO C[NH2+][C@@H](C)Cc1cccc2ccoc12 299817319 168032686 /nfs/dbraw/zinc/03/26/86/168032686.db2.gz UTBBEUXDYAEVKL-VIFPVBQESA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@@H](C)CCc1ccc(C)cc1 11631367 168032728 /nfs/dbraw/zinc/03/27/28/168032728.db2.gz ADFCKYISZKTXKR-NSHDSACASA-N 1 0 177.291 2.536 40 0 AFABRO C[NH2+][C@@H](C)Cc1coc2ccccc12 258214038 168033306 /nfs/dbraw/zinc/03/33/06/168033306.db2.gz OXFJYZXSCAARMC-VIFPVBQESA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@@H](C)CCc1ccc(Cl)cc1 11631383 168033492 /nfs/dbraw/zinc/03/34/92/168033492.db2.gz CXQAZNMORXHYOX-VIFPVBQESA-N 1 0 197.709 2.881 40 0 AFABRO C[NH2+][C@@H](C)c1cccc(OC(C)C)c1 34822216 168033981 /nfs/dbraw/zinc/03/39/81/168033981.db2.gz XYTLXAJKPLLDKY-JTQLQIEISA-N 1 0 193.290 2.754 40 0 AFABRO C[NH2+][C@@H](C)c1ccc(OC(C)C)cc1 22145414 168033991 /nfs/dbraw/zinc/03/39/91/168033991.db2.gz SEQTUWLCLCHWPI-JTQLQIEISA-N 1 0 193.290 2.754 40 0 AFABRO C[NH2+][C@@H](C)c1ccccc1OC(C)C 34820750 168034381 /nfs/dbraw/zinc/03/43/81/168034381.db2.gz VPJJAEAGZGZMHP-JTQLQIEISA-N 1 0 193.290 2.754 40 0 AFABRO C[NH2+][C@@H]1CCCCCC[C@@H]1OC(C)C 62711995 168038241 /nfs/dbraw/zinc/03/82/41/168038241.db2.gz FSUACZLXQIXPMZ-NEPJUHHUSA-N 1 0 199.338 2.722 40 0 AFABRO C[NH2+][C@@H]1CCCCCC[C@H]1OC(C)C 62711993 168039491 /nfs/dbraw/zinc/03/94/91/168039491.db2.gz FSUACZLXQIXPMZ-VXGBXAGGSA-N 1 0 199.338 2.722 40 0 AFABRO C[NH2+][C@@H]1CCC[C@H]1Cc1ccccc1 48770197 168040594 /nfs/dbraw/zinc/04/05/94/168040594.db2.gz JNZXFGOAOGHIRV-QWHCGFSZSA-N 1 0 189.302 2.617 40 0 in-vitro AFABRO C[NH2+][C@@H]1CCc2ccc(Cl)cc21 42405173 168043694 /nfs/dbraw/zinc/04/36/94/168043694.db2.gz MDCGEWCRGNLLKV-SNVBAGLBSA-N 1 0 181.666 2.547 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1cccc(C)c1 70453135 168048185 /nfs/dbraw/zinc/04/81/85/168048185.db2.gz UYHAVVUZRJIWTM-WSKFYRRCSA-N 1 0 175.275 2.616 40 0 AFABRO C[NH2+][C@H](C)CCc1ccc(Cl)cc1 11631384 168048196 /nfs/dbraw/zinc/04/81/96/168048196.db2.gz CXQAZNMORXHYOX-SECBINFHSA-N 1 0 197.709 2.881 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1ccc(Cl)cc1 70453292 168048301 /nfs/dbraw/zinc/04/83/01/168048301.db2.gz KDUFMKVPTWYMBJ-CDAZIORVSA-N 1 0 195.693 2.961 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1ccc(F)cc1F 70452783 168048503 /nfs/dbraw/zinc/04/85/03/168048503.db2.gz QVRNMULLXFCZJL-MPJRPATESA-N 1 0 197.228 2.586 40 0 AFABRO C[NH2+][C@H](C)C1C2CC3CC(C2)CC1C3 44460169 168048708 /nfs/dbraw/zinc/04/87/08/168048708.db2.gz KYFBJODZLRBIAJ-GLFGPFBSSA-N 1 0 193.334 2.667 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1ccc(C)cc1 70452912 168048721 /nfs/dbraw/zinc/04/87/21/168048721.db2.gz PRDRSLUGWHZBTO-OALRPVAKSA-N 1 0 175.275 2.616 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1c(F)cccc1F 70452989 168048818 /nfs/dbraw/zinc/04/88/18/168048818.db2.gz SOOQXHZHMKYVLV-HYDMIIDASA-N 1 0 197.228 2.586 40 0 AFABRO C[NH2+][C@H](C)/C=C(\C)c1ccccc1 70453373 168048843 /nfs/dbraw/zinc/04/88/43/168048843.db2.gz LOOQZOCRXIARFI-PBQZMEPESA-N 1 0 175.275 2.698 40 0 AFABRO C[NH2+][C@H](C)CCc1cccc(Cl)c1 38000988 168048972 /nfs/dbraw/zinc/04/89/72/168048972.db2.gz YQPBSBFIEZUBMH-SECBINFHSA-N 1 0 197.709 2.881 40 0 AFABRO C[NH2+][C@H](C)CCc1c(F)cccc1F 70452991 168049136 /nfs/dbraw/zinc/04/91/36/168049136.db2.gz ZRKHRHKITJDTJF-MRVPVSSYSA-N 1 0 199.244 2.505 40 0 AFABRO C[NH2+][C@H](C)CCc1ccc(C)cc1 11631368 168049186 /nfs/dbraw/zinc/04/91/86/168049186.db2.gz ADFCKYISZKTXKR-LLVKDONJSA-N 1 0 177.291 2.536 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1cccc(Cl)c1 70452820 168049231 /nfs/dbraw/zinc/04/92/31/168049231.db2.gz AMLDURPEXBBOQX-XCODYQFDSA-N 1 0 195.693 2.961 40 0 AFABRO C[NH2+][C@H](C)CCc1cccc(C)c1 38001023 168049295 /nfs/dbraw/zinc/04/92/95/168049295.db2.gz RKUNTIFFQFJCTJ-LLVKDONJSA-N 1 0 177.291 2.536 40 0 AFABRO C[NH2+][C@H](C)/C=C/c1ccccc1Cl 70452951 168049588 /nfs/dbraw/zinc/04/95/88/168049588.db2.gz HIABIHSYDWPOMP-FCZSHJHJSA-N 1 0 195.693 2.961 40 0 AFABRO C[NH2+][C@H](C)Cc1cccc2occc12 299817136 168050248 /nfs/dbraw/zinc/05/02/48/168050248.db2.gz FTXAAPPHMKXGSC-SECBINFHSA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@H](C)Cc1cccc2ccoc12 299817318 168050343 /nfs/dbraw/zinc/05/03/43/168050343.db2.gz UTBBEUXDYAEVKL-SECBINFHSA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@H](C)Cc1coc2ccccc12 258214033 168050767 /nfs/dbraw/zinc/05/07/67/168050767.db2.gz OXFJYZXSCAARMC-SECBINFHSA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@H](C)Cc1ccc2ccoc2c1 299817279 168050819 /nfs/dbraw/zinc/05/08/19/168050819.db2.gz QLAAURQYEAEHBO-SECBINFHSA-N 1 0 189.258 2.583 40 0 in-vitro AFABRO C[NH2+][C@H](C)CCc1ccccc1Cl 38000992 168051268 /nfs/dbraw/zinc/05/12/68/168051268.db2.gz VQZFGDPENFZWBI-SECBINFHSA-N 1 0 197.709 2.881 40 0 AFABRO C[NH2+][C@H](C)c1cccc(OC(C)C)c1 34822215 168051525 /nfs/dbraw/zinc/05/15/25/168051525.db2.gz XYTLXAJKPLLDKY-SNVBAGLBSA-N 1 0 193.290 2.754 40 0 AFABRO C[NH2+][C@H](C)c1ccc(OC(C)C)cc1 22145416 168051586 /nfs/dbraw/zinc/05/15/86/168051586.db2.gz SEQTUWLCLCHWPI-SNVBAGLBSA-N 1 0 193.290 2.754 40 0 AFABRO C[NH2+][C@H](C)c1ccccc1OC(C)C 34820749 168052044 /nfs/dbraw/zinc/05/20/44/168052044.db2.gz VPJJAEAGZGZMHP-SNVBAGLBSA-N 1 0 193.290 2.754 40 0 AFABRO C[NH2+][C@H]1CCCCCC[C@@H]1OC(C)C 62711992 168054923 /nfs/dbraw/zinc/05/49/23/168054923.db2.gz FSUACZLXQIXPMZ-RYUDHWBXSA-N 1 0 199.338 2.722 40 0 AFABRO C[NH2+][C@H]1CCCCCC[C@H]1OC(C)C 62711990 168056283 /nfs/dbraw/zinc/05/62/83/168056283.db2.gz FSUACZLXQIXPMZ-NWDGAFQWSA-N 1 0 199.338 2.722 40 0 AFABRO C[NH2+][C@H]1CCC[C@@H]1Cc1ccccc1 48770195 168058069 /nfs/dbraw/zinc/05/80/69/168058069.db2.gz JNZXFGOAOGHIRV-OLZOCXBDSA-N 1 0 189.302 2.617 40 0 in-vitro AFABRO C[NH2+][C@H]1CCC[C@H]1Cc1ccccc1 48770199 168058083 /nfs/dbraw/zinc/05/80/83/168058083.db2.gz JNZXFGOAOGHIRV-STQMWFEESA-N 1 0 189.302 2.617 40 0 in-vitro AFABRO C[NH2+][C@H]1CCc2ccc(Cl)cc21 42405175 168059630 /nfs/dbraw/zinc/05/96/30/168059630.db2.gz MDCGEWCRGNLLKV-JTQLQIEISA-N 1 0 181.666 2.547 40 0 AFABRO CNc1[nH+]c(C)c(C)c2ccccc12 225747982 168071246 /nfs/dbraw/zinc/07/12/46/168071246.db2.gz QICCGZFZIRAWJG-UHFFFAOYSA-N 1 0 186.258 2.893 40 0 AFABRO COC1(C[NH3+])CCC(C(C)(C)C)CC1 50482365 168144063 /nfs/dbraw/zinc/14/40/63/168144063.db2.gz GHUKEWRKYUAEKA-UHFFFAOYSA-N 1 0 199.338 2.567 40 0 AFABRO COCC/C=C\C[NH+](C(C)C)C(C)C 4467401 168151399 /nfs/dbraw/zinc/15/13/99/168151399.db2.gz UQJGQYQOMXDBTN-SREVYHEPSA-N 1 0 199.338 2.698 40 0 AFABRO COCCCC[NH2+][C@@H]1CCCC[C@@H]1C 44655237 168151979 /nfs/dbraw/zinc/15/19/79/168151979.db2.gz XLNXYIIPOURCOQ-NWDGAFQWSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+][C@@H]1CCCC[C@H]1C 44655233 168152297 /nfs/dbraw/zinc/15/22/97/168152297.db2.gz XLNXYIIPOURCOQ-VXGBXAGGSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+]C1CCC(C)CC1 44655173 168152582 /nfs/dbraw/zinc/15/25/82/168152582.db2.gz XOVYUPROJYWTSQ-UHFFFAOYSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+]C1CCCCCC1 44655177 168152804 /nfs/dbraw/zinc/15/28/04/168152804.db2.gz ISPAQYMTYCWTSX-UHFFFAOYSA-N 1 0 199.338 2.725 40 0 AFABRO COCCCC[NH2+][C@@H]1CCC[C@@H](C)C1 44655037 168152864 /nfs/dbraw/zinc/15/28/64/168152864.db2.gz BVSROSOGCRNSJT-VXGBXAGGSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+][C@@H]1CCC[C@H](C)C1 44655041 168152904 /nfs/dbraw/zinc/15/29/04/168152904.db2.gz BVSROSOGCRNSJT-NWDGAFQWSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+][C@H]1CCC[C@@H](C)C1 44655029 168153470 /nfs/dbraw/zinc/15/34/70/168153470.db2.gz BVSROSOGCRNSJT-NEPJUHHUSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+][C@H]1CCCC[C@H]1C 44655227 168153552 /nfs/dbraw/zinc/15/35/52/168153552.db2.gz XLNXYIIPOURCOQ-NEPJUHHUSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+][C@H]1CCC[C@H](C)C1 44655034 168154009 /nfs/dbraw/zinc/15/40/09/168154009.db2.gz BVSROSOGCRNSJT-RYUDHWBXSA-N 1 0 199.338 2.581 40 0 AFABRO COCCCC[NH2+][C@H]1CCCC[C@@H]1C 44655230 168154719 /nfs/dbraw/zinc/15/47/19/168154719.db2.gz XLNXYIIPOURCOQ-RYUDHWBXSA-N 1 0 199.338 2.581 40 0 AFABRO COC[C@@H](C)[NH2+]CCC1=CCCCC1 53172377 168180194 /nfs/dbraw/zinc/18/01/94/168180194.db2.gz DVLSBHZGTGIQQM-LLVKDONJSA-N 1 0 197.322 2.501 40 0 AFABRO COC[C@H](C)[NH2+]CCC1=CCCCC1 53172374 168190441 /nfs/dbraw/zinc/19/04/41/168190441.db2.gz DVLSBHZGTGIQQM-NSHDSACASA-N 1 0 197.322 2.501 40 0 AFABRO CO[C@@H]1CCCC[C@H]1CC[NH2+]C(C)C 85396297 168205573 /nfs/dbraw/zinc/20/55/73/168205573.db2.gz KICFODGFWINIMH-NWDGAFQWSA-N 1 0 199.338 2.580 40 0 AFABRO CO[C@@H]1CCCC[C@@H]1CC[NH2+]C(C)C 85396299 168206726 /nfs/dbraw/zinc/20/67/26/168206726.db2.gz KICFODGFWINIMH-VXGBXAGGSA-N 1 0 199.338 2.580 40 0 AFABRO CO[C@H]1CCCC[C@@H]1CC[NH2+]C(C)C 85396295 168214923 /nfs/dbraw/zinc/21/49/23/168214923.db2.gz KICFODGFWINIMH-NEPJUHHUSA-N 1 0 199.338 2.580 40 0 AFABRO CO[C@H]1CCCC[C@H]1CC[NH2+]C(C)C 85396292 168215007 /nfs/dbraw/zinc/21/50/07/168215007.db2.gz KICFODGFWINIMH-RYUDHWBXSA-N 1 0 199.338 2.580 40 0 AFABRO COc1c(C)cccc1C[NH2+]C(C)C 76635885 168223503 /nfs/dbraw/zinc/22/35/03/168223503.db2.gz ARSIYGDHLHPUEB-UHFFFAOYSA-N 1 0 193.290 2.502 40 0 AFABRO COc1ccc(C)cc1C[NH2+]C(C)C 35161722 168247188 /nfs/dbraw/zinc/24/71/88/168247188.db2.gz GBEGEYXJQZRDBM-UHFFFAOYSA-N 1 0 193.290 2.502 40 0 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168811408 /nfs/dbraw/zinc/81/14/08/168811408.db2.gz PYYJTOJNWFMTBY-LLVKDONJSA-N 1 0 177.291 2.583 40 0 AFABRO Cc1ccc(CC[C@H](C)[NH3+])cc1C 11631306 168811613 /nfs/dbraw/zinc/81/16/13/168811613.db2.gz XVUOZHIHDIGBCL-NSHDSACASA-N 1 0 177.291 2.583 40 0 AFABRO Cc1ccc(F)cc1[C@@H]([NH3+])C1CC1 55222631 168820927 /nfs/dbraw/zinc/82/09/27/168820927.db2.gz QCKZFGNGDJYZRO-NSHDSACASA-N 1 0 179.238 2.544 40 0 AFABRO Cc1ccc([C@@H](C)[NH3+])c(Cl)c1 83593029 168833130 /nfs/dbraw/zinc/83/31/30/168833130.db2.gz PJFZTYSTOJIEFB-SSDOTTSWSA-N 1 0 169.655 2.668 40 0 AFABRO Cc1ccc([C@@H](C)CC[NH3+])c(C)c1 41200093 168833603 /nfs/dbraw/zinc/83/36/03/168833603.db2.gz YRNZZPNQADXAAV-JTQLQIEISA-N 1 0 177.291 2.756 40 0 AFABRO Cc1ccc([C@@H]2CCCC[N@H+]2C)cn1 72211250 168836725 /nfs/dbraw/zinc/83/67/25/168836725.db2.gz NRWNUHAOQOOBHU-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ccc([C@H](C)CC[NH3+])c(C)c1 41200096 168840168 /nfs/dbraw/zinc/84/01/68/168840168.db2.gz YRNZZPNQADXAAV-SNVBAGLBSA-N 1 0 177.291 2.756 40 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WMALHEJLISXGDX-UHFFFAOYSA-N 1 0 143.230 2.580 40 0 AFABRO [NH3+]C1(c2c(F)cccc2Cl)CCC1 36906427 171062578 /nfs/dbraw/zinc/06/25/78/171062578.db2.gz BFYRMVRBXJKPAT-UHFFFAOYSA-N 1 0 199.656 2.817 40 0 AFABRO CC(C)c1ccccc1[C@@H](C)[NH3+] 39952082 171079723 /nfs/dbraw/zinc/07/97/23/171079723.db2.gz UMZGHCKRXXENGB-SECBINFHSA-N 1 0 163.264 2.830 40 0 AFABRO CC(C)c1ccccc1[C@H](C)[NH3+] 39952081 171079756 /nfs/dbraw/zinc/07/97/56/171079756.db2.gz UMZGHCKRXXENGB-VIFPVBQESA-N 1 0 163.264 2.830 40 0 AFABRO Fc1cc(C[NH2+]C2CC2)ccc1Cl 43388160 171087477 /nfs/dbraw/zinc/08/74/77/171087477.db2.gz WLSBVGBAIBNIRD-UHFFFAOYSA-N 1 0 199.656 2.731 40 0 AFABRO c1ccc(CCC[NH2+]C2CCC2)cc1 44480247 171090266 /nfs/dbraw/zinc/09/02/66/171090266.db2.gz FCXAZKVKNCSREF-UHFFFAOYSA-N 1 0 189.302 2.761 40 0 AFABRO Cc1ccccc1C[NH2+]C1CCC1 44481725 171090497 /nfs/dbraw/zinc/09/04/97/171090497.db2.gz DXLOTVVOJGKVDW-UHFFFAOYSA-N 1 0 175.275 2.637 40 0 AFABRO [NH3+]C1(c2cc(F)cc(F)c2)CCCC1 49350977 171094319 /nfs/dbraw/zinc/09/43/19/171094319.db2.gz FTDLYOBNDKTWGH-UHFFFAOYSA-N 1 0 197.228 2.693 40 0 AFABRO [NH3+]C1(c2ccc(F)cc2F)CCCC1 55238299 171100294 /nfs/dbraw/zinc/10/02/94/171100294.db2.gz OYAZOLKGTMSJIF-UHFFFAOYSA-N 1 0 197.228 2.693 40 0 AFABRO [NH3+]C1(c2ccc(F)c(F)c2)CCCC1 55236916 171100345 /nfs/dbraw/zinc/10/03/45/171100345.db2.gz WEXPDCSNYAXYSG-UHFFFAOYSA-N 1 0 197.228 2.693 40 0 AFABRO [NH3+]C1(c2ccc(F)cc2Cl)CCC1 62607053 171102534 /nfs/dbraw/zinc/10/25/34/171102534.db2.gz YYYZLHPFGPNBKI-UHFFFAOYSA-N 1 0 199.656 2.817 40 0 AFABRO CC(C)(C)C(=[NH2+])NC1CCCCC1 62988172 171103733 /nfs/dbraw/zinc/10/37/33/171103733.db2.gz BJNSPEHPFGSWRI-UHFFFAOYSA-N 1 0 182.311 2.932 40 0 AFABRO C[N@@H+]1CCCC[C@H]1c1ccc(F)cc1 72221843 171109990 /nfs/dbraw/zinc/10/99/90/171109990.db2.gz MGBGEVLDWNXAMN-LBPRGKRZSA-N 1 0 193.265 2.983 40 0 AFABRO C[N@@H+]1CCCC[C@@H]1c1ccc(F)cc1 72221842 171110190 /nfs/dbraw/zinc/11/01/90/171110190.db2.gz MGBGEVLDWNXAMN-GFCCVEGCSA-N 1 0 193.265 2.983 40 0 AFABRO C[N@@H+]1CCCC[C@H]1c1cccs1 72221649 171110284 /nfs/dbraw/zinc/11/02/84/171110284.db2.gz NWEJXNGPOVZWSU-VIFPVBQESA-N 1 0 181.304 2.905 40 0 AFABRO C[N@@H+]1CCCC[C@@H]1c1ccsc1 72221688 171110315 /nfs/dbraw/zinc/11/03/15/171110315.db2.gz XMXUTRFIASPLDO-SNVBAGLBSA-N 1 0 181.304 2.905 40 0 AFABRO C[N@@H+]1CCCC[C@@H]1c1cccs1 72221648 171110441 /nfs/dbraw/zinc/11/04/41/171110441.db2.gz NWEJXNGPOVZWSU-SECBINFHSA-N 1 0 181.304 2.905 40 0 AFABRO Fc1ccc(C2=[NH+]CCCC2)cc1 72221841 171110495 /nfs/dbraw/zinc/11/04/95/171110495.db2.gz BSJWFZCNURBHIM-UHFFFAOYSA-N 1 0 177.222 2.799 40 0 AFABRO C[N@@H+]1CCCC[C@H]1c1ccsc1 72221689 171110528 /nfs/dbraw/zinc/11/05/28/171110528.db2.gz XMXUTRFIASPLDO-JTQLQIEISA-N 1 0 181.304 2.905 40 0 AFABRO c1ccc(C[N@@H+]2CCC3(CC3)C2)cc1 85224244 171131692 /nfs/dbraw/zinc/13/16/92/171131692.db2.gz NDJMAHKJIWKHNG-UHFFFAOYSA-N 1 0 187.286 2.673 40 0 AFABRO c1ccc(C[NH+]2CC3CC(C3)C2)cc1 91692856 171134977 /nfs/dbraw/zinc/13/49/77/171134977.db2.gz LVTBBEDFAJAYQS-UHFFFAOYSA-N 1 0 187.286 2.528 40 0 AFABRO c1ccc(C[N@@H+]2CCCC23CC3)cc1 91692885 171135646 /nfs/dbraw/zinc/13/56/46/171135646.db2.gz MQVASPGIXMSNFL-UHFFFAOYSA-N 1 0 187.286 2.815 40 0 AFABRO CCCCCC[NH2+][C@H]1C=CCC1 1683349 171163043 /nfs/dbraw/zinc/16/30/43/171163043.db2.gz KENAKKBMCYRVEM-NSHDSACASA-N 1 0 167.296 2.875 40 0 AFABRO CCCCCC[NH2+][C@@H]1C=CCC1 4410881 171164243 /nfs/dbraw/zinc/16/42/43/171164243.db2.gz KENAKKBMCYRVEM-LLVKDONJSA-N 1 0 167.296 2.875 40 0 AFABRO Fc1cc(Cl)cc([C@@H]2CCC[NH2+]2)c1 40442586 171165876 /nfs/dbraw/zinc/16/58/76/171165876.db2.gz LFYUKIRTOWJMTO-JTQLQIEISA-N 1 0 199.656 2.904 40 0 AFABRO CC[Si](CC)(CC)[NH+](C)C 169902970 171165883 /nfs/dbraw/zinc/16/58/83/171165883.db2.gz ZTAJIYKRQQZJJH-UHFFFAOYSA-N 1 0 159.349 2.553 40 0 AFABRO CC(C)[NH+](C(C)C)[Si](C)(C)C 170155671 171165919 /nfs/dbraw/zinc/16/59/19/171165919.db2.gz GEZQRKBBRMOCSP-UHFFFAOYSA-N 1 0 173.376 2.940 40 0 AFABRO [NH3+]C1(c2cccc(F)c2)CCCC1 13564835 171166678 /nfs/dbraw/zinc/16/66/78/171166678.db2.gz ZWZDMEVJRLKGEN-UHFFFAOYSA-N 1 0 179.238 2.554 40 0 AFABRO C[Si](C)(C)C12CC[NH+](CC1)CC2 205409540 171174821 /nfs/dbraw/zinc/17/48/21/171174821.db2.gz JTIWGTHJBLXNND-UHFFFAOYSA-N 1 0 183.371 2.565 40 0 AFABRO [NH3+]C1(c2ccc(Cl)c(F)c2)CCC1 82912237 171177375 /nfs/dbraw/zinc/17/73/75/171177375.db2.gz KIWUMEQFOXXDAD-UHFFFAOYSA-N 1 0 199.656 2.817 40 0 AFABRO CCCc1[nH+]ccc2[nH]ccc12 223716663 171183166 /nfs/dbraw/zinc/18/31/66/171183166.db2.gz GISSIIMXCODOLP-UHFFFAOYSA-N 1 0 160.220 2.515 40 0 AFABRO Fc1cc(Cl)cc([C@H]2CCC[NH2+]2)c1 72201784 171186175 /nfs/dbraw/zinc/18/61/75/171186175.db2.gz LFYUKIRTOWJMTO-SNVBAGLBSA-N 1 0 199.656 2.904 40 0 AFABRO CCOC(=N)C1CCCCC1 37928003 171216557 /nfs/dbraw/zinc/21/65/57/171216557.db2.gz AXFNORVHERNPRF-UHFFFAOYSA-N 1 0 155.241 2.580 40 0 AFABRO [NH3+]Cc1ccc2c(c1)Cc1ccccc1-2 29345813 171216648 /nfs/dbraw/zinc/21/66/48/171216648.db2.gz GYSPZWULTNUUEJ-UHFFFAOYSA-N 1 0 195.265 2.717 40 0 AFABRO CCCCO[C@@H]1C[NH2+][C@H](CCCC)C1 217854044 344407017 /nfs/dbraw/zinc/40/70/17/344407017.db2.gz QSJQWJAOPJHBAZ-NEPJUHHUSA-N 1 0 199.338 2.724 40 0 AFABRO CC[C@H]1Cc2[nH]ccc2[C@H](C(C)C)[NH2+]1 223714010 344462359 /nfs/dbraw/zinc/46/23/59/344462359.db2.gz UTGCGJZLDLFFDT-CABZTGNLSA-N 1 0 192.306 2.636 40 0 AFABRO Cc1cc2[nH]ccc2c(C(C)C)[nH+]1 223716906 344462565 /nfs/dbraw/zinc/46/25/65/344462565.db2.gz VXLLJSWIWJYFTL-UHFFFAOYSA-N 1 0 174.247 2.995 40 0 AFABRO C[C@H]([NH3+])c1cccc(C(F)F)c1F 238429303 344806335 /nfs/dbraw/zinc/80/63/35/344806335.db2.gz QDCZKSVDMXYQHR-YFKPBYRVSA-N 1 0 189.180 2.783 40 0 AFABRO Clc1cc(Cl)n2c[nH+]cc2c1 238543965 344812130 /nfs/dbraw/zinc/81/21/30/344812130.db2.gz OZDDFRGSCYOTKX-UHFFFAOYSA-N 1 0 187.029 2.641 40 0 AFABRO Cc1cccc(NC[C@H]2CC[C@@H]2C)[nH+]1 256052841 344939268 /nfs/dbraw/zinc/93/92/68/344939268.db2.gz OWLGTTCISYDJQH-GXSJLCMTSA-N 1 0 190.290 2.848 40 0 AFABRO CC(C)CC[C@@H]1CCCC[NH2+]1 51074289 351556691 /nfs/dbraw/zinc/55/66/91/351556691.db2.gz XUXJCYKPWWUNNV-JTQLQIEISA-N 1 0 155.285 2.565 40 0 in-vitro AFABRO Cc1ccccc1C[NH+]1CCCC1 14193454 325597351 /nfs/dbraw/zinc/59/73/51/325597351.db2.gz CDJYXZCTNQNKCW-UHFFFAOYSA-N 1 0 175.275 2.591 40 0 AFABRO Cc1ccccc1C[NH+]1CCCCC1 14193498 325597363 /nfs/dbraw/zinc/59/73/63/325597363.db2.gz GPLJJBAMPGXWHY-UHFFFAOYSA-N 1 0 189.302 2.981 40 0 AFABRO CCCCC[NH2+]CC1CCC1 37179442 325600050 /nfs/dbraw/zinc/60/00/50/325600050.db2.gz JXBOBRJPKJVKOU-UHFFFAOYSA-N 1 0 155.285 2.566 40 0 AFABRO CCC[C@@H]([NH3+])c1ccc(F)cc1C 55222614 325603337 /nfs/dbraw/zinc/60/33/37/325603337.db2.gz JILDGZYFNLNWNB-LLVKDONJSA-N 1 0 181.254 2.934 40 0 AFABRO c1ccc(CCC2=[NH+]CCC2)cc1 65748411 325604920 /nfs/dbraw/zinc/60/49/20/325604920.db2.gz LMOCCHAUIOQNBB-UHFFFAOYSA-N 1 0 173.259 2.854 40 0 in-vitro AFABRO C[C@H]([NH3+])[C@H]1C[C@H]1c1cccc(Cl)c1 242648577 325633844 /nfs/dbraw/zinc/63/38/44/325633844.db2.gz RBMUGDYILSYZJC-XROYCOCOSA-N 1 0 195.693 2.791 40 0 AFABRO C[C@H]([NH3+])[C@H]1C[C@H]1c1ccc(Cl)cc1 245229272 325634008 /nfs/dbraw/zinc/63/40/08/325634008.db2.gz SFWUCJIFNPFGPA-XROYCOCOSA-N 1 0 195.693 2.791 40 0 AFABRO Cc1ccc2sc(C)[n+](C)c2c1C 370093 342935112 /nfs/dbraw/zinc/93/51/12/342935112.db2.gz LEEZMSSUTAJJNW-UHFFFAOYSA-N 1 0 192.307 2.651 40 0 AFABRO CC1(C)[C@@H]2CC[C@@]1(C)C(=[NH2+])C2 1462963 342945691 /nfs/dbraw/zinc/94/56/91/342945691.db2.gz KCIBGEFMLVXSJL-XCBNKYQSSA-N 1 0 151.253 2.852 40 0 AFABRO C1=C[N@@H+]2CC[C@@H]1[C@@H](c1ccccc1)C2 1459288 342945717 /nfs/dbraw/zinc/94/57/17/342945717.db2.gz XXXSCUCFBYKATL-CHWSQXEVSA-N 1 0 185.270 2.619 40 0 AFABRO Cc1nc2ccccc2n1C(C)C 1473036 342945780 /nfs/dbraw/zinc/94/57/80/342945780.db2.gz RDHYPBIGZLJIDR-UHFFFAOYSA-N 1 0 174.247 2.926 40 0 AFABRO CC=C=CC[N@H+](C)Cc1ccccc1 1568905 342947891 /nfs/dbraw/zinc/94/78/91/342947891.db2.gz XVHFYIVMBDAHOJ-UHFFFAOYSA-N 1 0 187.286 2.850 40 0 AFABRO CCCCCC[NH2+]C(C)C 1576547 342948419 /nfs/dbraw/zinc/94/84/19/342948419.db2.gz LMJDMESPXVAQQY-UHFFFAOYSA-N 1 0 143.274 2.565 40 0 AFABRO Cc1ccc(C[NH+]2CCCCC2)o1 1596268 342950245 /nfs/dbraw/zinc/95/02/45/342950245.db2.gz FNRSGEFEPAOAOW-UHFFFAOYSA-N 1 0 179.263 2.574 40 0 AFABRO Cc1ccc(CC[NH2+]C(C)C)cc1C 1604302 342951670 /nfs/dbraw/zinc/95/16/70/342951670.db2.gz UPTHMVQVSGXJQP-UHFFFAOYSA-N 1 0 191.318 2.844 40 0 AFABRO Cc1ccc(CC[NH2+]C(C)C)cc1 1604300 342951719 /nfs/dbraw/zinc/95/17/19/342951719.db2.gz CFKQPTKTRWCBLX-UHFFFAOYSA-N 1 0 177.291 2.536 40 0 AFABRO Cc1ccc(/C=C/[n+]2ccccc2)cc1 1609536 342952059 /nfs/dbraw/zinc/95/20/59/342952059.db2.gz MZVYRWPKSUOHJJ-FMIVXFBMSA-N 1 0 196.273 2.910 40 0 AFABRO CCCC[N+]1=C[C@H]2CCC[C@H](C2)C1 1615103 342952310 /nfs/dbraw/zinc/95/23/10/342952310.db2.gz YQCNOXOIOCSOLL-NWDGAFQWSA-N 1 0 180.315 2.690 40 0 AFABRO CCCC[N+]1=C[C@@H]2CCC[C@@H](C2)C1 1615102 342952408 /nfs/dbraw/zinc/95/24/08/342952408.db2.gz YQCNOXOIOCSOLL-NEPJUHHUSA-N 1 0 180.315 2.690 40 0 AFABRO CC(C)[C@@H](c1ccccc1)[NH+](C)C 1632649 342952960 /nfs/dbraw/zinc/95/29/60/342952960.db2.gz CWZPRYKKVKAJIU-LBPRGKRZSA-N 1 0 177.291 2.945 40 0 AFABRO Cc1cc(C)c(C)c(C[NH+](C)C)c1C 1632650 342953150 /nfs/dbraw/zinc/95/31/50/342953150.db2.gz BVCQKJIAFBEGAV-UHFFFAOYSA-N 1 0 191.318 2.982 40 0 AFABRO CCCC[N+]1=C[C@@H](C)C[C@H](C)C1 1662160 342954734 /nfs/dbraw/zinc/95/47/34/342954734.db2.gz JGQIRXQQSWOMCF-QWRGUYRKSA-N 1 0 168.304 2.546 40 0 AFABRO CCCC[N+]1=C[C@@H](C)C[C@@H](C)C1 1662159 342954738 /nfs/dbraw/zinc/95/47/38/342954738.db2.gz JGQIRXQQSWOMCF-WDEREUQCSA-N 1 0 168.304 2.546 40 0 AFABRO CCCC[N+]1=C[C@H](C)C[C@@H](C)C1 1662161 342954773 /nfs/dbraw/zinc/95/47/73/342954773.db2.gz JGQIRXQQSWOMCF-GHMZBOCLSA-N 1 0 168.304 2.546 40 0 AFABRO C[C@H]1C[C@@H](C)C=[N+](C(C)(C)C)C1 1662163 342954795 /nfs/dbraw/zinc/95/47/95/342954795.db2.gz IFMKLCAOXIUUNM-ZJUUUORDSA-N 1 0 168.304 2.544 40 0 AFABRO C[C@H]1C=[N+](C(C)(C)C)C[C@H](C)C1 1662164 342954839 /nfs/dbraw/zinc/95/48/39/342954839.db2.gz IFMKLCAOXIUUNM-NXEZZACHSA-N 1 0 168.304 2.544 40 0 AFABRO [NH3+]C1(c2ccccc2F)CCCCC1 1657645 342954863 /nfs/dbraw/zinc/95/48/63/342954863.db2.gz TUQAYJPQUSXYDU-UHFFFAOYSA-N 1 0 193.265 2.944 40 0 AFABRO CC1([NH3+])c2ccccc2-c2ccccc21 1667109 342955597 /nfs/dbraw/zinc/95/55/97/342955597.db2.gz LCGOVYBJZXYUBK-UHFFFAOYSA-N 1 0 195.265 2.889 40 0 AFABRO Cc1cccc[n+]1CCc1ccccc1 1668352 342956036 /nfs/dbraw/zinc/95/60/36/342956036.db2.gz WPBVJSPUBDVPPZ-UHFFFAOYSA-N 1 0 198.289 2.525 40 0 AFABRO CC[C@@H](C[NH+](C)C)c1ccccc1 1670698 342956434 /nfs/dbraw/zinc/95/64/34/342956434.db2.gz UMAKZNFESLTKKX-NSHDSACASA-N 1 0 177.291 2.742 40 0 AFABRO C[C@H]1CC[NH2+][C@@H](c2ccccc2)C1 1675455 342957096 /nfs/dbraw/zinc/95/70/96/342957096.db2.gz BZDIWFHRNXDPHC-CMPLNLGQSA-N 1 0 175.275 2.747 40 0 AFABRO C[C@H]1CC[NH2+][C@H](c2ccccc2)C1 1675457 342957103 /nfs/dbraw/zinc/95/71/03/342957103.db2.gz BZDIWFHRNXDPHC-JQWIXIFHSA-N 1 0 175.275 2.747 40 0 AFABRO CCCC[NH+]1C[C@@H]2CCCC[C@H]2C1 1676225 342957162 /nfs/dbraw/zinc/95/71/62/342957162.db2.gz FASTYWSDJVGAGL-RYUDHWBXSA-N 1 0 181.323 2.909 40 0 AFABRO CCCC[N@@H+]1C[C@H]2CCCC[C@H]2C1 1676223 342957193 /nfs/dbraw/zinc/95/71/93/342957193.db2.gz FASTYWSDJVGAGL-TXEJJXNPSA-N 1 0 181.323 2.909 40 0 AFABRO CCCC[C@H](C[NH3+])c1cccs1 1679367 342957569 /nfs/dbraw/zinc/95/75/69/342957569.db2.gz SBIALDIUXMIBEW-SECBINFHSA-N 1 0 183.320 2.981 40 0 AFABRO CCCC[NH+]1C[C@@H]2CC=CC[C@H]2C1 1682879 342957884 /nfs/dbraw/zinc/95/78/84/342957884.db2.gz DZWKCGBJDRQHFU-RYUDHWBXSA-N 1 0 179.307 2.685 40 0 AFABRO CCCC[NH+]1C[C@H]2CC=CC[C@@H]2C1 1682878 342957904 /nfs/dbraw/zinc/95/79/04/342957904.db2.gz DZWKCGBJDRQHFU-VXGBXAGGSA-N 1 0 179.307 2.685 40 0 AFABRO C[NH+](C)C(C)(C)CC(C)(C)C 1687202 342958887 /nfs/dbraw/zinc/95/88/87/342958887.db2.gz URGXLDWFSSYGAZ-UHFFFAOYSA-N 1 0 157.301 2.763 40 0 AFABRO CCCC[C@@H](CC)[C@@H](C(C)=O)[NH+](C)C 1693476 342959258 /nfs/dbraw/zinc/95/92/58/342959258.db2.gz OAQOGWHPYWQUMY-VXGBXAGGSA-N 1 0 199.338 2.722 40 0 AFABRO CCCC[C@@H](CC)[C@H](C(C)=O)[NH+](C)C 1693478 342959420 /nfs/dbraw/zinc/95/94/20/342959420.db2.gz OAQOGWHPYWQUMY-NEPJUHHUSA-N 1 0 199.338 2.722 40 0 AFABRO CCCC[C@H](CC)[C@H](C(C)=O)[NH+](C)C 1693479 342959427 /nfs/dbraw/zinc/95/94/27/342959427.db2.gz OAQOGWHPYWQUMY-RYUDHWBXSA-N 1 0 199.338 2.722 40 0 AFABRO CCCC[C@H](CC)[C@@H](C(C)=O)[NH+](C)C 1693477 342959435 /nfs/dbraw/zinc/95/94/35/342959435.db2.gz OAQOGWHPYWQUMY-NWDGAFQWSA-N 1 0 199.338 2.722 40 0 AFABRO CCCCC[C@@]1(C)[NH2+]C(C)(C)CO1 1716868 342961614 /nfs/dbraw/zinc/96/16/14/342961614.db2.gz HLNRSYPKQGPZNK-NSHDSACASA-N 1 0 185.311 2.681 40 0 AFABRO Cc1csc[n+]1C1CCCCC1 1715446 342961633 /nfs/dbraw/zinc/96/16/33/342961633.db2.gz UNIANBXDTRXCIH-UHFFFAOYSA-N 1 0 182.312 2.849 40 0 AFABRO CC[C@@]1(c2ccccc2)CC[N@H+](C)C1 1717953 342962043 /nfs/dbraw/zinc/96/20/43/342962043.db2.gz YVHFYSBKJPZKDY-CYBMUJFWSA-N 1 0 189.302 2.670 40 0 AFABRO CC1(C)CC[N@@H+]1Cc1ccccc1 1727830 342962670 /nfs/dbraw/zinc/96/26/70/342962670.db2.gz UERNPMMDLLHZQX-UHFFFAOYSA-N 1 0 175.275 2.671 40 0 AFABRO Cc1[nH+]c(N)cc2[nH]c3ccccc3c12 1850247 342965209 /nfs/dbraw/zinc/96/52/09/342965209.db2.gz LKKMLIBUAXYLOY-UHFFFAOYSA-N 1 0 197.241 2.607 40 0 endogenous,in-man AFABRO CCCCC[NH+]1CCCCC1 2023663 342967109 /nfs/dbraw/zinc/96/71/09/342967109.db2.gz LQWJONARYDIOSE-UHFFFAOYSA-N 1 0 155.285 2.663 40 0 AFABRO CCCCCC[C@H](C)[NH2+]C 2042499 342968993 /nfs/dbraw/zinc/96/89/93/342968993.db2.gz QJJSEMYNBHHRDI-VIFPVBQESA-N 1 0 143.274 2.565 40 0 AFABRO CCCC[C@@H](C[NH3+])c1cccs1 2044967 342969258 /nfs/dbraw/zinc/96/92/58/342969258.db2.gz SBIALDIUXMIBEW-VIFPVBQESA-N 1 0 183.320 2.981 40 0 AFABRO CCCCCc1ccc(C[NH3+])cc1 2564999 342977272 /nfs/dbraw/zinc/97/72/72/342977272.db2.gz QIEDWVJRICQSAL-UHFFFAOYSA-N 1 0 177.291 2.878 40 0 in-vitro AFABRO Cc1cccc2[nH]cc(C[NH+](C)C)c12 2572403 342978108 /nfs/dbraw/zinc/97/81/08/342978108.db2.gz GEZUIRKWLKMHQN-UHFFFAOYSA-N 1 0 188.274 2.538 40 0 AFABRO Cc1ccc(Cl)c([C@@H](C)[NH3+])c1 3705638 342983788 /nfs/dbraw/zinc/98/37/88/342983788.db2.gz WYKNLBBVVQWPHZ-SSDOTTSWSA-N 1 0 169.655 2.668 40 0 AFABRO Cc1ccc(Cl)c([C@H](C)[NH3+])c1 3705639 342983801 /nfs/dbraw/zinc/98/38/01/342983801.db2.gz WYKNLBBVVQWPHZ-ZETCQYMHSA-N 1 0 169.655 2.668 40 0 AFABRO Cc1ccc([C@H]([NH3+])C2CC2)c(C)c1 3739122 342984449 /nfs/dbraw/zinc/98/44/49/342984449.db2.gz MTHDHHKEPLZOAB-GFCCVEGCSA-N 1 0 175.275 2.713 40 0 AFABRO C[NH2+]CCC1CCCCCC1 4692303 342993894 /nfs/dbraw/zinc/99/38/94/342993894.db2.gz XOLTYPSVOROELD-UHFFFAOYSA-N 1 0 155.285 2.566 40 0 AFABRO CCCC[N@@H+]1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 4721585 342994750 /nfs/dbraw/zinc/99/47/50/342994750.db2.gz PQIMOMBLIVOHTI-MPZDIEGVSA-N 1 0 191.318 2.540 40 0 AFABRO Cc1ccc[n+](/C=C\c2ccccc2)c1 4777953 342995254 /nfs/dbraw/zinc/99/52/54/342995254.db2.gz FKHOLUXRZDSGSA-LUAWRHEFSA-N 1 0 196.273 2.910 40 0 AFABRO CC(C)[C@@H]1CC[C@H](C)CC[N@@H+]1C 4801978 342995794 /nfs/dbraw/zinc/99/57/94/342995794.db2.gz RYTGNQQRMITKOV-QWRGUYRKSA-N 1 0 169.312 2.763 40 0 AFABRO CC(C)[C@H]1CC[C@@H](C)CC[N@@H+]1C 4801976 342995802 /nfs/dbraw/zinc/99/58/02/342995802.db2.gz RYTGNQQRMITKOV-GHMZBOCLSA-N 1 0 169.312 2.763 40 0 AFABRO C[NH+](C)CCC1=CC[C@@H]2C[C@H]1C2(C)C 4800757 342995837 /nfs/dbraw/zinc/99/58/37/342995837.db2.gz VDWWSWVFXKVAHE-VXGBXAGGSA-N 1 0 193.334 2.931 40 0 AFABRO C[NH+](C)CCC1=CC[C@H]2C[C@@H]1C2(C)C 4800754 342995892 /nfs/dbraw/zinc/99/58/92/342995892.db2.gz VDWWSWVFXKVAHE-RYUDHWBXSA-N 1 0 193.334 2.931 40 0 AFABRO CC[C@]1(c2ccccc2)CC[N@H+](C)C1 4962478 342997024 /nfs/dbraw/zinc/99/70/24/342997024.db2.gz YVHFYSBKJPZKDY-ZDUSSCGKSA-N 1 0 189.302 2.670 40 0 AFABRO C[n+]1ccccc1/C=C\c1ccccc1 4963730 342997347 /nfs/dbraw/zinc/99/73/47/342997347.db2.gz DPFSUMYBQCUYEJ-KHPPLWFESA-N 1 0 196.273 2.682 40 0 AFABRO C[NH+](C)[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2 4976412 342997353 /nfs/dbraw/zinc/99/73/53/342997353.db2.gz KLQSBXWRUJUEPJ-FOGDFJRCSA-N 1 0 181.323 2.763 40 0 AFABRO C[NH+](C)[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)C2 4976413 342997402 /nfs/dbraw/zinc/99/74/02/342997402.db2.gz KLQSBXWRUJUEPJ-HOSYDEDBSA-N 1 0 181.323 2.763 40 0 AFABRO C[NH+](C)C1CCCCCCC1 4972850 342997422 /nfs/dbraw/zinc/99/74/22/342997422.db2.gz QKMDVMAZORRHAL-UHFFFAOYSA-N 1 0 155.285 2.661 40 0 AFABRO C[NH+](C)Cc1ccc2ccccc2c1 4975096 342997456 /nfs/dbraw/zinc/99/74/56/342997456.db2.gz FWTFEDBNZPBAPH-UHFFFAOYSA-N 1 0 185.270 2.901 40 0 AFABRO CCC[N@@H+]1CCC[C@H]1c1cccnc1 5139162 342999055 /nfs/dbraw/zinc/99/90/55/342999055.db2.gz ISVARSJFNQPNRD-LBPRGKRZSA-N 1 0 190.290 2.629 40 0 AFABRO CCC[N@@H+]1CCC[C@@H]1c1cccnc1 5139160 342999111 /nfs/dbraw/zinc/99/91/11/342999111.db2.gz ISVARSJFNQPNRD-GFCCVEGCSA-N 1 0 190.290 2.629 40 0 AFABRO Cc1cc(C)[s+]s1 5203166 342999982 /nfs/dbraw/zinc/99/99/82/342999982.db2.gz DFTGMMZBIRAWLK-UHFFFAOYSA-N 1 0 131.245 2.708 40 0 AFABRO CC1=[NH+]C[C@@H](C)c2ccccc21 5371322 343001486 /nfs/dbraw/zinc/00/14/86/343001486.db2.gz BEGGTDKXWFOTME-MRVPVSSYSA-N 1 0 159.232 2.613 40 0 AFABRO C[N@@H+]1[C@H]2CC[C@@H]1C=C(c1ccccc1)C2 5519454 343004164 /nfs/dbraw/zinc/00/41/64/343004164.db2.gz UXLXGUFVIVPRHL-KGLIPLIRSA-N 1 0 199.297 2.937 40 0 AFABRO C[N@H+]1CC=C(/C=C/c2ccco2)CC1 5557869 343005074 /nfs/dbraw/zinc/00/50/74/343005074.db2.gz ZNADYNHDERNXRM-SNAWJCMRSA-N 1 0 189.258 2.555 40 0 AFABRO CCCC[N@@H+]1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 5973475 343010999 /nfs/dbraw/zinc/01/09/99/343010999.db2.gz PQIMOMBLIVOHTI-RNJOBUHISA-N 1 0 191.318 2.540 40 0 AFABRO CC1=[NH+]C[C@H](C)c2ccccc21 6481433 343014769 /nfs/dbraw/zinc/01/47/69/343014769.db2.gz BEGGTDKXWFOTME-QMMMGPOBSA-N 1 0 159.232 2.613 40 0 AFABRO C[C@H](c1cc2ccccc2[nH]1)[NH+](C)C 6795553 343016490 /nfs/dbraw/zinc/01/64/90/343016490.db2.gz WKERBSNOJYDPHI-SECBINFHSA-N 1 0 188.274 2.791 40 0 in-vitro AFABRO CCC[NH2+]Cc1sccc1C 7262289 343017180 /nfs/dbraw/zinc/01/71/80/343017180.db2.gz HLHBOXVIFRMMJR-UHFFFAOYSA-N 1 0 169.293 2.556 40 0 AFABRO C[C@H](CC[NH3+])CCc1ccccc1 8728861 343020445 /nfs/dbraw/zinc/02/04/45/343020445.db2.gz VJKFEPFTMQEYIZ-NSHDSACASA-N 1 0 177.291 2.604 40 0 AFABRO CC(C)n1cc(C[NH3+])c2ccccc21 9280168 343021718 /nfs/dbraw/zinc/02/17/18/343021718.db2.gz OKOAYFXWZOYBQQ-UHFFFAOYSA-N 1 0 188.274 2.681 40 0 AFABRO CC(C)[NH2+]C/C=C/c1ccccc1 10435864 343022098 /nfs/dbraw/zinc/02/20/98/343022098.db2.gz QBCVISFRWLCGCZ-RMKNXTFCSA-N 1 0 175.275 2.698 40 0 AFABRO CCc1ccc(CC[C@@H](C)[NH3+])cc1 11631301 343023356 /nfs/dbraw/zinc/02/33/56/343023356.db2.gz OFLNJLFZNVHAHB-SNVBAGLBSA-N 1 0 177.291 2.529 40 0 AFABRO CCc1ccc(CC[C@H](C)[NH2+]C)cc1 11631370 343023371 /nfs/dbraw/zinc/02/33/71/343023371.db2.gz UOFZJCJXBWZUDZ-NSHDSACASA-N 1 0 191.318 2.790 40 0 AFABRO CCc1ccc([C@@H](C)CC[NH3+])cc1 11629492 343023387 /nfs/dbraw/zinc/02/33/87/343023387.db2.gz NAMYYVSNNXNUEH-JTQLQIEISA-N 1 0 177.291 2.701 40 0 AFABRO Cc1ccc([C@H](C)CC[NH3+])cc1C 11629499 343023403 /nfs/dbraw/zinc/02/34/03/343023403.db2.gz OSQKHRGDBCZALP-SNVBAGLBSA-N 1 0 177.291 2.756 40 0 AFABRO CCc1ccc(CC[C@H](C)[NH3+])cc1 11631302 343023482 /nfs/dbraw/zinc/02/34/82/343023482.db2.gz OFLNJLFZNVHAHB-JTQLQIEISA-N 1 0 177.291 2.529 40 0 AFABRO Cc1ccc(CC[C@@H](C)[NH3+])cc1C 11631305 343023484 /nfs/dbraw/zinc/02/34/84/343023484.db2.gz XVUOZHIHDIGBCL-LLVKDONJSA-N 1 0 177.291 2.583 40 0 AFABRO Cc1ccc([C@@H](C)CC[NH3+])cc1C 11629498 343023601 /nfs/dbraw/zinc/02/36/01/343023601.db2.gz OSQKHRGDBCZALP-JTQLQIEISA-N 1 0 177.291 2.756 40 0 AFABRO Cc1cc(C[NH3+])c(-c2ccccc2)o1 12370405 343029453 /nfs/dbraw/zinc/02/94/53/343029453.db2.gz PQZVRVFUCJMCRZ-UHFFFAOYSA-N 1 0 187.242 2.714 40 0 in-vitro AFABRO Cc1cc([C@H]2CCC[NH2+]2)sc1C 12397614 343030028 /nfs/dbraw/zinc/03/00/28/343030028.db2.gz OFPJNQLPXHTRKA-SECBINFHSA-N 1 0 181.304 2.789 40 0 AFABRO C[N@@H+]1CCC[C@@H]1c1cccnc1Cl 13798264 343037294 /nfs/dbraw/zinc/03/72/94/343037294.db2.gz OEGZWGGGKAPRAN-SECBINFHSA-N 1 0 196.681 2.502 40 0 AFABRO Cc1cccc(C[NH+]2CCCC2)c1 14193446 343038141 /nfs/dbraw/zinc/03/81/41/343038141.db2.gz QFFYIFNIIRBVLI-UHFFFAOYSA-N 1 0 175.275 2.591 40 0 AFABRO Cc1cccc(C[NH+]2CCCCC2)c1 14193492 343038300 /nfs/dbraw/zinc/03/83/00/343038300.db2.gz NYDOQRJNTFJIDQ-UHFFFAOYSA-N 1 0 189.302 2.981 40 0 AFABRO CCC[NH2+]Cc1cccc2[nH]ccc12 15423481 343041909 /nfs/dbraw/zinc/04/19/09/343041909.db2.gz JWMYXXFNVKGPTM-UHFFFAOYSA-N 1 0 188.274 2.668 40 0 AFABRO Cc1ccc(/C=C\[n+]2ccccc2)cc1 17377835 343046793 /nfs/dbraw/zinc/04/67/93/343046793.db2.gz MZVYRWPKSUOHJJ-XFXZXTDPSA-N 1 0 196.273 2.910 40 0 AFABRO Cc1cc(C)c2c(c1)[C@H]([NH3+])CCC2 19727397 343059031 /nfs/dbraw/zinc/05/90/31/343059031.db2.gz AFGINELSVWJKHB-GFCCVEGCSA-N 1 0 175.275 2.640 40 0 AFABRO CCCCOc1ccc(C[NH2+]C)cc1 19776959 343060328 /nfs/dbraw/zinc/06/03/28/343060328.db2.gz FVEUYNWDYQOUHA-UHFFFAOYSA-N 1 0 193.290 2.585 40 0 AFABRO C[NH2+]CCCc1ccc(C(C)C)cc1 19785243 343060413 /nfs/dbraw/zinc/06/04/13/343060413.db2.gz WZYADCJQGUQWOC-UHFFFAOYSA-N 1 0 191.318 2.962 40 0 AFABRO CCCCOc1ccccc1C[NH2+]C 19776960 343060415 /nfs/dbraw/zinc/06/04/15/343060415.db2.gz HFJAVJGMSDJCGF-UHFFFAOYSA-N 1 0 193.290 2.585 40 0 AFABRO Cc1ccc(C[NH2+]C(C)C)c(C)c1 19880340 343062884 /nfs/dbraw/zinc/06/28/84/343062884.db2.gz HNTRUHSJKFBPPI-UHFFFAOYSA-N 1 0 177.291 2.801 40 0 AFABRO CC[C@H](C)Oc1ccc([C@@H](C)[NH3+])cc1 20217284 343069399 /nfs/dbraw/zinc/06/93/99/343069399.db2.gz QUNLZXAFJPPLDS-VHSXEESVSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@H](C)Oc1ccccc1[C@H](C)[NH3+] 20217290 343069382 /nfs/dbraw/zinc/06/93/82/343069382.db2.gz KZORPINZZLFDLH-UWVGGRQHSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@H](C)Oc1cccc([C@@H](C)[NH3+])c1 20217300 343069457 /nfs/dbraw/zinc/06/94/57/343069457.db2.gz LAQGCYNHYKZZCX-VHSXEESVSA-N 1 0 193.290 2.884 40 0 AFABRO CCc1ccc([C@H]2C[C@@H]2[C@@H](C)[NH3+])cc1 20392063 343072682 /nfs/dbraw/zinc/07/26/82/343072682.db2.gz MRLDOPQNZJDFKE-OASPWFOLSA-N 1 0 189.302 2.700 40 0 AFABRO CCc1ccc([C@H]2C[C@H]2[C@@H](C)[NH3+])cc1 20392069 343072732 /nfs/dbraw/zinc/07/27/32/343072732.db2.gz MRLDOPQNZJDFKE-JIMOISOXSA-N 1 0 189.302 2.700 40 0 AFABRO CCc1ccc([C@@H]2C[C@H]2[C@@H](C)[NH3+])cc1 20392066 343072787 /nfs/dbraw/zinc/07/27/87/343072787.db2.gz MRLDOPQNZJDFKE-ICCXJUOJSA-N 1 0 189.302 2.700 40 0 AFABRO C[C@H]([NH3+])[C@@H]1C[C@@H]1c1ccccc1Cl 20391897 343072861 /nfs/dbraw/zinc/07/28/61/343072861.db2.gz UKRJLUKQGRFAPQ-UJNFCWOMSA-N 1 0 195.693 2.791 40 0 AFABRO CCc1ccc([C@@H]2C[C@@H]2[C@@H](C)[NH3+])cc1 20392061 343073006 /nfs/dbraw/zinc/07/30/06/343073006.db2.gz MRLDOPQNZJDFKE-WQAKAFBOSA-N 1 0 189.302 2.700 40 0 AFABRO CC[C@@H]([NH3+])c1ccc(OC)c(Cl)c1 20521886 343073976 /nfs/dbraw/zinc/07/39/76/343073976.db2.gz PMULIJSEULAHHT-SECBINFHSA-N 1 0 199.681 2.758 40 0 AFABRO CC[C@H]([NH3+])c1ccc(OC)c(Cl)c1 20521887 343073989 /nfs/dbraw/zinc/07/39/89/343073989.db2.gz PMULIJSEULAHHT-VIFPVBQESA-N 1 0 199.681 2.758 40 0 AFABRO C[C@H]([NH3+])[C@@H]1C[C@@H]1c1cccc(Cl)c1 20594515 343074844 /nfs/dbraw/zinc/07/48/44/343074844.db2.gz RBMUGDYILSYZJC-BKDNQFJXSA-N 1 0 195.693 2.791 40 0 AFABRO CC(C)c1ccc(CC2C[NH2+]C2)cc1 22158469 343079838 /nfs/dbraw/zinc/07/98/38/343079838.db2.gz LNQQQHXIJINEJV-UHFFFAOYSA-N 1 0 189.302 2.572 40 0 in-vitro AFABRO CCCCOc1ccccc1[C@@H](C)[NH3+] 22223409 343081147 /nfs/dbraw/zinc/08/11/47/343081147.db2.gz PSWAAJZLNDGJSN-SNVBAGLBSA-N 1 0 193.290 2.885 40 0 AFABRO CCCCOc1ccccc1[C@H](C)[NH3+] 22223411 343081483 /nfs/dbraw/zinc/08/14/83/343081483.db2.gz PSWAAJZLNDGJSN-JTQLQIEISA-N 1 0 193.290 2.885 40 0 AFABRO Cc1ccc(C2(C[NH3+])CCCC2)cc1 26509775 343089272 /nfs/dbraw/zinc/08/92/72/343089272.db2.gz JUCYBRQAAJWKOU-UHFFFAOYSA-N 1 0 189.302 2.766 40 0 AFABRO Cc1cc(C)cc(-n2ccnc2C)c1 26897058 343090654 /nfs/dbraw/zinc/09/06/54/343090654.db2.gz NVTYOVFYLNSWMY-UHFFFAOYSA-N 1 0 186.258 2.798 40 0 AFABRO CC[NH+](CC)Cc1ccc(F)cc1 27902748 343091376 /nfs/dbraw/zinc/09/13/76/343091376.db2.gz CMJZTLOQDYTUKO-UHFFFAOYSA-N 1 0 181.254 2.668 40 0 AFABRO CC1(C)CCC[C@@]12C=[NH+]CC2 31739265 343094098 /nfs/dbraw/zinc/09/40/98/343094098.db2.gz MWCXITBJYNLUKW-SNVBAGLBSA-N 1 0 151.253 2.657 40 0 AFABRO CC1(C)CCC[C@]12C=[NH+]CC2 31739260 343094226 /nfs/dbraw/zinc/09/42/26/343094226.db2.gz MWCXITBJYNLUKW-JTQLQIEISA-N 1 0 151.253 2.657 40 0 AFABRO Cc1ccc([C@H]([NH3+])C(C)C)cc1C 32007040 343096026 /nfs/dbraw/zinc/09/60/26/343096026.db2.gz VMCHDFJAGYVXSO-GFCCVEGCSA-N 1 0 177.291 2.959 40 0 AFABRO CCc1ccc2[nH+]c(C)cc(N)c2c1 32099417 343097612 /nfs/dbraw/zinc/09/76/12/343097612.db2.gz JOIAGNLOWNFMRY-UHFFFAOYSA-N 1 0 186.258 2.688 40 0 AFABRO CCc1cccc2c(N)cc(C)[nH+]c12 32099443 343097825 /nfs/dbraw/zinc/09/78/25/343097825.db2.gz ULGBQMQLJUEBRY-UHFFFAOYSA-N 1 0 186.258 2.688 40 0 AFABRO Cc1csc(C2([NH3+])CCCCC2)n1 33487396 343105228 /nfs/dbraw/zinc/10/52/28/343105228.db2.gz BLKYVFHZDBEFQD-UHFFFAOYSA-N 1 0 196.319 2.570 40 0 AFABRO CCC[NH2+]Cc1cc(C)ccc1OC 35161839 343129456 /nfs/dbraw/zinc/12/94/56/343129456.db2.gz YHONUXFGAVEBRA-UHFFFAOYSA-N 1 0 193.290 2.503 40 0 AFABRO CCC(C)(C)[C@H]1CCC[NH2+]CC1 35359191 343132013 /nfs/dbraw/zinc/13/20/13/343132013.db2.gz NTAYNOPTHOKLKT-JTQLQIEISA-N 1 0 169.312 2.812 40 0 in-vitro AFABRO CCC(C)(C)[C@@H]1CCC[NH2+]CC1 35359190 343132382 /nfs/dbraw/zinc/13/23/82/343132382.db2.gz NTAYNOPTHOKLKT-SNVBAGLBSA-N 1 0 169.312 2.812 40 0 in-vitro AFABRO CCc1ccc(CC)c([C@H](C)[NH3+])c1 36720612 343148160 /nfs/dbraw/zinc/14/81/60/343148160.db2.gz RSHVNCOHDCVMIT-VIFPVBQESA-N 1 0 177.291 2.831 40 0 AFABRO CCc1ccc(CC)c([C@@H](C)[NH3+])c1 36720610 343148170 /nfs/dbraw/zinc/14/81/70/343148170.db2.gz RSHVNCOHDCVMIT-SECBINFHSA-N 1 0 177.291 2.831 40 0 AFABRO Cc1cc(C)cc(SCCC[NH3+])c1 36720662 343148206 /nfs/dbraw/zinc/14/82/06/343148206.db2.gz HMPWNVXUBWNYLZ-UHFFFAOYSA-N 1 0 195.331 2.744 40 0 AFABRO Cc1cccc2c1OC(C)(C)C[C@@H]2[NH3+] 36720532 343148273 /nfs/dbraw/zinc/14/82/73/343148273.db2.gz NKIUYQISCYKRFH-JTQLQIEISA-N 1 0 191.274 2.556 40 0 AFABRO CC[NH2+]CCCCc1ccccc1 36947812 343155877 /nfs/dbraw/zinc/15/58/77/343155877.db2.gz CJKHOQLCNBFFQT-UHFFFAOYSA-N 1 0 177.291 2.619 40 0 AFABRO Cc1ccc([C@@H]2C[C@H]2[C@@H](C)[NH3+])cc1C 37169398 343161555 /nfs/dbraw/zinc/16/15/55/343161555.db2.gz FPXOSHVPQQHGRT-WXHSDQCUSA-N 1 0 189.302 2.754 40 0 AFABRO Cc1ccc([C@@H]2C[C@@H]2[C@@H](C)[NH3+])cc1C 37169396 343161585 /nfs/dbraw/zinc/16/15/85/343161585.db2.gz FPXOSHVPQQHGRT-RTXFEEFZSA-N 1 0 189.302 2.754 40 0 AFABRO Cc1ccc([C@H]2C[C@H]2[C@@H](C)[NH3+])cc1C 37169399 343161635 /nfs/dbraw/zinc/16/16/35/343161635.db2.gz FPXOSHVPQQHGRT-KGYLQXTDSA-N 1 0 189.302 2.754 40 0 AFABRO CC[C@@](C)([NH3+])c1cccc(Cl)c1 37379876 343166830 /nfs/dbraw/zinc/16/68/30/343166830.db2.gz ZRKSHRJROKAVFT-SNVBAGLBSA-N 1 0 183.682 2.924 40 0 AFABRO CC[C@](C)([NH3+])c1cccc(Cl)c1 37379873 343166855 /nfs/dbraw/zinc/16/68/55/343166855.db2.gz ZRKSHRJROKAVFT-JTQLQIEISA-N 1 0 183.682 2.924 40 0 AFABRO C[C@H]([NH3+])CCc1cccc(Cl)c1 37479285 343171007 /nfs/dbraw/zinc/17/10/07/343171007.db2.gz OPIMXQMPZNNZPA-QMMMGPOBSA-N 1 0 183.682 2.620 40 0 AFABRO C[NH2+][C@@H](C)Cc1ccc2ccccc2c1 38130391 343185685 /nfs/dbraw/zinc/18/56/85/343185685.db2.gz BWWWOLYZMKACSB-NSHDSACASA-N 1 0 199.297 2.990 40 0 in-vitro AFABRO Cc1cccc(C(C)C)c1C[NH3+] 39103854 343198969 /nfs/dbraw/zinc/19/89/69/343198969.db2.gz OGSMLVJFIWGIEF-UHFFFAOYSA-N 1 0 163.264 2.577 40 0 AFABRO CC(C)c1ccc(/C=C/C[NH3+])cc1 39104826 343199244 /nfs/dbraw/zinc/19/92/44/343199244.db2.gz AYWACAGFPOEJCG-ONEGZZNKSA-N 1 0 175.275 2.782 40 0 AFABRO CC[C@H]([NH3+])c1cccc(F)c1C 39952090 343214469 /nfs/dbraw/zinc/21/44/69/343214469.db2.gz KFGSOMNNVQMJJH-JTQLQIEISA-N 1 0 167.227 2.544 40 0 AFABRO CC[C@H]([NH3+])c1cccc(C)c1C 39952083 343214483 /nfs/dbraw/zinc/21/44/83/343214483.db2.gz IYDQIIKQHIBXDM-NSHDSACASA-N 1 0 163.264 2.713 40 0 AFABRO CC[C@@H]([NH3+])c1ccc(F)cc1C 39951889 343214508 /nfs/dbraw/zinc/21/45/08/343214508.db2.gz NUROPEITPIZKEL-SNVBAGLBSA-N 1 0 167.227 2.544 40 0 AFABRO CC[C@@H]([NH3+])c1cccc(C)c1C 39952084 343214535 /nfs/dbraw/zinc/21/45/35/343214535.db2.gz IYDQIIKQHIBXDM-LLVKDONJSA-N 1 0 163.264 2.713 40 0 AFABRO CC[C@H]([NH3+])c1ccc(F)cc1C 39952092 343214560 /nfs/dbraw/zinc/21/45/60/343214560.db2.gz NUROPEITPIZKEL-JTQLQIEISA-N 1 0 167.227 2.544 40 0 AFABRO Cc1ccc(F)cc1[C@@H]1CCC[NH2+]1 40442595 343218315 /nfs/dbraw/zinc/21/83/15/343218315.db2.gz QWJTVDZSNQZZKT-NSHDSACASA-N 1 0 179.238 2.559 40 0 AFABRO Cc1ccc(C(C)(C)C[NH3+])cc1C 41200066 343231394 /nfs/dbraw/zinc/23/13/94/343231394.db2.gz QJOZIEVZKHSDIQ-UHFFFAOYSA-N 1 0 177.291 2.540 40 0 AFABRO Cc1ccc(C)c(C(C)(C)C[NH3+])c1 41200075 343231508 /nfs/dbraw/zinc/23/15/08/343231508.db2.gz BSNJOALHFUASPR-UHFFFAOYSA-N 1 0 177.291 2.540 40 0 AFABRO C[C@H]1Cc2c(Cl)cccc2[C@@H]1[NH3+] 41201923 343231789 /nfs/dbraw/zinc/23/17/89/343231789.db2.gz PVGOMEMDQFBWCQ-QUBYGPBYSA-N 1 0 181.666 2.532 40 0 AFABRO C[C@H](CC[NH3+])c1ccccc1Cl 41202509 343231799 /nfs/dbraw/zinc/23/17/99/343231799.db2.gz NHOHXUXXKMXWSC-MRVPVSSYSA-N 1 0 183.682 2.792 40 0 AFABRO CC(C)[C@@H]1[NH2+]CCc2sccc21 41201835 343231803 /nfs/dbraw/zinc/23/18/03/343231803.db2.gz OENBULSQOKUKMS-JTQLQIEISA-N 1 0 181.304 2.591 40 0 AFABRO Cc1cc(C)cc(C[C@@H]2CCC[NH2+]2)c1 41204871 343232246 /nfs/dbraw/zinc/23/22/46/343232246.db2.gz TWEIFBQCHCOIJP-ZDUSSCGKSA-N 1 0 189.302 2.598 40 0 AFABRO CC(C)c1ccc([C@H]2C[C@@H]2C[NH3+])cc1 41204798 343232266 /nfs/dbraw/zinc/23/22/66/343232266.db2.gz BJPYJVXUECKPKO-CHWSQXEVSA-N 1 0 189.302 2.872 40 0 AFABRO CC[C@@H](C[NH3+])c1ccc2c(c1)CCC2 41204860 343232320 /nfs/dbraw/zinc/23/23/20/343232320.db2.gz JOUXACINNJORJQ-JTQLQIEISA-N 1 0 189.302 2.628 40 0 AFABRO CC(C)c1ccc([C@@H]2C[C@@H]2C[NH3+])cc1 41204796 343232325 /nfs/dbraw/zinc/23/23/25/343232325.db2.gz BJPYJVXUECKPKO-OLZOCXBDSA-N 1 0 189.302 2.872 40 0 AFABRO CCC[NH2+][C@@H]1CCc2ccc(C)cc21 42405462 343241937 /nfs/dbraw/zinc/24/19/37/343241937.db2.gz FQQMDQLRQAIUOL-CYBMUJFWSA-N 1 0 189.302 2.982 40 0 AFABRO CCCCC[C@@H]([NH3+])c1ccco1 43607014 343256408 /nfs/dbraw/zinc/25/64/08/343256408.db2.gz SYNIJJMHNCTJAP-SECBINFHSA-N 1 0 167.252 2.860 40 0 AFABRO CCCC[C@@H]([NH3+])c1ccc(C)o1 43610061 343256520 /nfs/dbraw/zinc/25/65/20/343256520.db2.gz RLDRFNUDZLBVLG-SECBINFHSA-N 1 0 167.252 2.778 40 0 AFABRO Cc1ccc([C@H]([NH3+])CC(C)C)o1 43609806 343256559 /nfs/dbraw/zinc/25/65/59/343256559.db2.gz RAUCTUXBOPXGQG-SECBINFHSA-N 1 0 167.252 2.634 40 0 AFABRO CCCC[C@H]([NH3+])c1ccc(C)o1 43610059 343256637 /nfs/dbraw/zinc/25/66/37/343256637.db2.gz RLDRFNUDZLBVLG-VIFPVBQESA-N 1 0 167.252 2.778 40 0 AFABRO CC1([NH2+]CC2CC2)CCCCC1 45042726 343270529 /nfs/dbraw/zinc/27/05/29/343270529.db2.gz BIQKXMFLPAMTKH-UHFFFAOYSA-N 1 0 167.296 2.709 40 0 AFABRO CC(C)[NH2+]Cc1cccc2[nH]ccc12 45206656 343271706 /nfs/dbraw/zinc/27/17/06/343271706.db2.gz AXGHMRZIKTUFLO-UHFFFAOYSA-N 1 0 188.274 2.666 40 0 AFABRO CC[C@@H]([NH3+])c1ccc(SC)cc1 48999504 343275068 /nfs/dbraw/zinc/27/50/68/343275068.db2.gz XPXSFFZVSDWNTP-SNVBAGLBSA-N 1 0 181.304 2.818 40 0 AFABRO CC[C@H]([NH3+])c1ccc(SC)cc1 48999502 343275196 /nfs/dbraw/zinc/27/51/96/343275196.db2.gz XPXSFFZVSDWNTP-JTQLQIEISA-N 1 0 181.304 2.818 40 0 AFABRO c1ccc(C[NH2+]CCC2CC2)cc1 49730518 343276436 /nfs/dbraw/zinc/27/64/36/343276436.db2.gz WHDZWIFTARSARQ-UHFFFAOYSA-N 1 0 175.275 2.576 40 0 AFABRO CC[NH2+][C@H]1CCCCC[C@H]1OC(C)C 49894757 343277175 /nfs/dbraw/zinc/27/71/75/343277175.db2.gz JQIHWSHQNPGZCQ-NWDGAFQWSA-N 1 0 199.338 2.722 40 0 AFABRO Cc1cc(C[NH2+]CC2CC2)ccc1F 50544483 343284222 /nfs/dbraw/zinc/28/42/22/343284222.db2.gz HVSALHVDUVXCGR-UHFFFAOYSA-N 1 0 193.265 2.634 40 0 AFABRO Cc1cc(F)ccc1C[NH2+]CC1CC1 50569013 343284903 /nfs/dbraw/zinc/28/49/03/343284903.db2.gz RVKGNNNXKFWBBR-UHFFFAOYSA-N 1 0 193.265 2.634 40 0 AFABRO Cc1cc(N)c2cc(F)cc(C)c2[nH+]1 50869396 343286327 /nfs/dbraw/zinc/28/63/27/343286327.db2.gz ZFUWXNSRXSDEJE-UHFFFAOYSA-N 1 0 190.221 2.573 40 0 AFABRO Cc1cc(N)c2c(F)ccc(C)c2[nH+]1 50870216 343286645 /nfs/dbraw/zinc/28/66/45/343286645.db2.gz WKSQQAASJQGCAL-UHFFFAOYSA-N 1 0 190.221 2.573 40 0 AFABRO C[NH2+][C@@H](C)CCc1ccc(F)cc1F 50885201 343286736 /nfs/dbraw/zinc/28/67/36/343286736.db2.gz OALYNMIXIIAFHT-QMMMGPOBSA-N 1 0 199.244 2.505 40 0 AFABRO C[NH2+][C@H](C)CCc1ccc(F)cc1F 50885202 343286775 /nfs/dbraw/zinc/28/67/75/343286775.db2.gz OALYNMIXIIAFHT-MRVPVSSYSA-N 1 0 199.244 2.505 40 0 AFABRO C[C@@]1(c2ccccc2Cl)CC[NH2+]C1 51955367 343297183 /nfs/dbraw/zinc/29/71/83/343297183.db2.gz VJSSXRCYQGHYOF-LLVKDONJSA-N 1 0 195.693 2.591 40 0 AFABRO C[C@]1(c2ccccc2Cl)CC[NH2+]C1 51955366 343297188 /nfs/dbraw/zinc/29/71/88/343297188.db2.gz VJSSXRCYQGHYOF-NSHDSACASA-N 1 0 195.693 2.591 40 0 AFABRO CCC[C@H]([NH3+])c1cc(F)ccc1C 52138886 343301472 /nfs/dbraw/zinc/30/14/72/343301472.db2.gz DUJKFDPOORWIHR-NSHDSACASA-N 1 0 181.254 2.934 40 0 AFABRO Cc1[nH+]c2cc(N)ccc2n1C(C)C 52852250 343311082 /nfs/dbraw/zinc/31/10/82/343311082.db2.gz JKXMTCVKOCPKAH-UHFFFAOYSA-N 1 0 189.262 2.508 40 0 AFABRO CCCC[C@@H]([NH3+])c1ccsc1 53817237 343316542 /nfs/dbraw/zinc/31/65/42/343316542.db2.gz ZLQLALIVNFLMSP-SECBINFHSA-N 1 0 169.293 2.938 40 0 AFABRO CCCCC[C@H]([NH3+])c1ccncc1 53817150 343316525 /nfs/dbraw/zinc/31/65/25/343316525.db2.gz DDBAHZBMYJZLGA-NSHDSACASA-N 1 0 178.279 2.662 40 0 AFABRO CCCC[C@H]([NH3+])c1cccc(OC)c1 53788605 343316556 /nfs/dbraw/zinc/31/65/56/343316556.db2.gz SHDKSGUSORKGEI-LBPRGKRZSA-N 1 0 193.290 2.885 40 0 AFABRO CCCC[C@H]([NH3+])c1ccsc1 53817236 343316560 /nfs/dbraw/zinc/31/65/60/343316560.db2.gz ZLQLALIVNFLMSP-VIFPVBQESA-N 1 0 169.293 2.938 40 0 AFABRO CCCCC[C@@H]([NH3+])c1ccncc1 53817151 343316605 /nfs/dbraw/zinc/31/66/05/343316605.db2.gz DDBAHZBMYJZLGA-LLVKDONJSA-N 1 0 178.279 2.662 40 0 AFABRO CCCC[C@@H]([NH3+])c1ccccc1OC 53788136 343316651 /nfs/dbraw/zinc/31/66/51/343316651.db2.gz KOULXVRHOPXTBJ-LLVKDONJSA-N 1 0 193.290 2.885 40 0 AFABRO CCCCC[C@H]([NH3+])c1ccccn1 53816978 343316654 /nfs/dbraw/zinc/31/66/54/343316654.db2.gz DACFVNSCAUUVSC-JTQLQIEISA-N 1 0 178.279 2.662 40 0 AFABRO CCCCC[C@@H]([NH3+])c1ccccn1 53816979 343316667 /nfs/dbraw/zinc/31/66/67/343316667.db2.gz DACFVNSCAUUVSC-SNVBAGLBSA-N 1 0 178.279 2.662 40 0 AFABRO CCCCC[C@H]([NH3+])c1cccnc1 53817072 343316670 /nfs/dbraw/zinc/31/66/70/343316670.db2.gz VGGHYIGCVFOYGH-NSHDSACASA-N 1 0 178.279 2.662 40 0 AFABRO CCc1ccc([C@@H]2C[C@H]2C[NH2+]C)cc1 54588328 343326624 /nfs/dbraw/zinc/32/66/24/343326624.db2.gz LUGUNIIYYWWOQK-STQMWFEESA-N 1 0 189.302 2.572 40 0 AFABRO CCc1ccc([C@H]2C[C@H]2C[NH2+]C)cc1 54588330 343326632 /nfs/dbraw/zinc/32/66/32/343326632.db2.gz LUGUNIIYYWWOQK-QWHCGFSZSA-N 1 0 189.302 2.572 40 0 AFABRO CCc1ccc([C@@H]2C[C@@H]2C[NH2+]C)cc1 54588323 343326663 /nfs/dbraw/zinc/32/66/63/343326663.db2.gz LUGUNIIYYWWOQK-OLZOCXBDSA-N 1 0 189.302 2.572 40 0 AFABRO CCc1ccc([C@H]2C[C@@H]2C[NH2+]C)cc1 54588325 343326682 /nfs/dbraw/zinc/32/66/82/343326682.db2.gz LUGUNIIYYWWOQK-CHWSQXEVSA-N 1 0 189.302 2.572 40 0 AFABRO C[C@@]1(c2ccccc2Cl)C[C@@H]1C[NH3+] 54588189 343326741 /nfs/dbraw/zinc/32/67/41/343326741.db2.gz XCUQIMVMGDBDQB-LDYMZIIASA-N 1 0 195.693 2.576 40 0 AFABRO C[C@]1(c2ccccc2Cl)C[C@@H]1C[NH3+] 54588187 343326814 /nfs/dbraw/zinc/32/68/14/343326814.db2.gz XCUQIMVMGDBDQB-KCJUWKMLSA-N 1 0 195.693 2.576 40 0 AFABRO C[C@]1(c2ccccc2Cl)C[C@H]1C[NH3+] 54588191 343326829 /nfs/dbraw/zinc/32/68/29/343326829.db2.gz XCUQIMVMGDBDQB-KWQFWETISA-N 1 0 195.693 2.576 40 0 AFABRO Cc1cc(F)ccc1[C@H]([NH3+])C(C)C 55206066 343334825 /nfs/dbraw/zinc/33/48/25/343334825.db2.gz KBECHPXHNDRHEH-LLVKDONJSA-N 1 0 181.254 2.790 40 0 AFABRO Cc1ccc(F)cc1[C@H]([NH3+])C1CC1 55222628 343334833 /nfs/dbraw/zinc/33/48/33/343334833.db2.gz QCKZFGNGDJYZRO-LLVKDONJSA-N 1 0 179.238 2.544 40 0 AFABRO CC[C@H]([NH3+])c1cc(C)ccc1F 55206192 343334931 /nfs/dbraw/zinc/33/49/31/343334931.db2.gz PYUUHCSYQDCGEC-JTQLQIEISA-N 1 0 167.227 2.544 40 0 AFABRO Cc1ccc(F)cc1[C@@H]([NH3+])C(C)C 55346000 343336393 /nfs/dbraw/zinc/33/63/93/343336393.db2.gz PTISJUUCKRWEEN-NSHDSACASA-N 1 0 181.254 2.790 40 0 AFABRO Cc1cccc(C(C)C)c1CC[NH3+] 57936076 343338182 /nfs/dbraw/zinc/33/81/82/343338182.db2.gz VTMLVTKBTQWWJN-UHFFFAOYSA-N 1 0 177.291 2.620 40 0 AFABRO Cc1ccc(CC(C)(C)[NH3+])c(C)c1 58519160 343340293 /nfs/dbraw/zinc/34/02/93/343340293.db2.gz IEABAQZJPJBBIB-UHFFFAOYSA-N 1 0 177.291 2.583 40 0 AFABRO C[N@@H+]1CC[C@@H](c2ccccc2Cl)C1 60313472 343353333 /nfs/dbraw/zinc/35/33/33/343353333.db2.gz IQJLAVTULNFDLE-SECBINFHSA-N 1 0 195.693 2.759 40 0 AFABRO C[N@@H+]1CC[C@H](c2ccccc2Cl)C1 60313471 343353409 /nfs/dbraw/zinc/35/34/09/343353409.db2.gz IQJLAVTULNFDLE-VIFPVBQESA-N 1 0 195.693 2.759 40 0 AFABRO CCCCC[NH2+][C@@H]1CCCSC1 61570691 343357240 /nfs/dbraw/zinc/35/72/40/343357240.db2.gz SPZMDEZHSCZNPA-SNVBAGLBSA-N 1 0 187.352 2.662 40 0 AFABRO CCCCC[NH2+][C@H]1CCCSC1 61570693 343357476 /nfs/dbraw/zinc/35/74/76/343357476.db2.gz SPZMDEZHSCZNPA-JTQLQIEISA-N 1 0 187.352 2.662 40 0 AFABRO C[NH2+]C/C=C/c1ccccc1Cl 70452949 343487286 /nfs/dbraw/zinc/48/72/86/343487286.db2.gz NSROHINIDJTANY-GQCTYLIASA-N 1 0 181.666 2.573 40 0 AFABRO C[NH2+]C/C=C/c1cccc(Cl)c1 70452818 343487412 /nfs/dbraw/zinc/48/74/12/343487412.db2.gz XITJIZLZSBFRCS-HWKANZROSA-N 1 0 181.666 2.573 40 0 AFABRO C[NH2+]C/C=C/c1ccc(Cl)cc1 70453290 343487565 /nfs/dbraw/zinc/48/75/65/343487565.db2.gz DMUMSNRFADGQMF-NSCUHMNNSA-N 1 0 181.666 2.573 40 0 AFABRO C[NH2+]C/C=C/c1cc(C)cc(C)c1 70453149 343487644 /nfs/dbraw/zinc/48/76/44/343487644.db2.gz GBIBWRRDPDGLAK-SNAWJCMRSA-N 1 0 175.275 2.536 40 0 AFABRO CCc1ccc(/C=C/[C@@H](C)[NH2+]C)cc1 70452920 343487692 /nfs/dbraw/zinc/48/76/92/343487692.db2.gz ZGXSLFCBPISJTB-MVIFTORASA-N 1 0 189.302 2.870 40 0 AFABRO CCc1ccc(/C=C/[C@H](C)[NH2+]C)cc1 70452921 343487697 /nfs/dbraw/zinc/48/76/97/343487697.db2.gz ZGXSLFCBPISJTB-QRGHLMKCSA-N 1 0 189.302 2.870 40 0 AFABRO Cc1ccc(CC[C@H](C)[NH3+])c(C)c1 70740762 343528122 /nfs/dbraw/zinc/52/81/22/343528122.db2.gz PYYJTOJNWFMTBY-NSHDSACASA-N 1 0 177.291 2.583 40 0 AFABRO Cc1cc(C)cc(CCCCC[NH3+])c1 71506027 343555668 /nfs/dbraw/zinc/55/56/68/343555668.db2.gz BKBYOCOBHZCCCU-UHFFFAOYSA-N 1 0 191.318 2.975 40 0 AFABRO CCc1cccc([C@H]2CCC[NH2+]2)c1 72201469 343561484 /nfs/dbraw/zinc/56/14/84/343561484.db2.gz LJMKMSWCHRTDCV-GFCCVEGCSA-N 1 0 175.275 2.674 40 0 AFABRO CCc1cccc([C@@H]2CCC[NH2+]2)c1 72201468 343561575 /nfs/dbraw/zinc/56/15/75/343561575.db2.gz LJMKMSWCHRTDCV-LBPRGKRZSA-N 1 0 175.275 2.674 40 0 AFABRO C[C@H](c1ccccc1)[C@H]1CCC[NH2+]1 72207992 343562394 /nfs/dbraw/zinc/56/23/94/343562394.db2.gz CGEFMKSWZUCNDG-ZYHUDNBSSA-N 1 0 175.275 2.542 40 0 AFABRO C[C@H](c1ccccc1)[C@@H]1CCC[NH2+]1 72207990 343562442 /nfs/dbraw/zinc/56/24/42/343562442.db2.gz CGEFMKSWZUCNDG-PWSUYJOCSA-N 1 0 175.275 2.542 40 0 AFABRO C[C@H](c1ccccc1)[C@H]1CCCC[NH2+]1 72208036 343562448 /nfs/dbraw/zinc/56/24/48/343562448.db2.gz GLIKSOKQYXUSLR-DGCLKSJQSA-N 1 0 189.302 2.932 40 0 AFABRO CC(C)[C@@H]([NH3+])[C@@H](C)c1ccccc1 72207952 343562452 /nfs/dbraw/zinc/56/24/52/343562452.db2.gz CTPIWOLNCOXPQP-CMPLNLGQSA-N 1 0 177.291 2.773 40 0 AFABRO C[C@H](c1ccccc1)[C@@H]1CCC[NH2+]C1 72208087 343562520 /nfs/dbraw/zinc/56/25/20/343562520.db2.gz ZSHYKPWOOMTGRX-DGCLKSJQSA-N 1 0 189.302 2.790 40 0 AFABRO C[C@H](c1ccccc1)[C@@H]1CCCC[NH2+]1 72208034 343562542 /nfs/dbraw/zinc/56/25/42/343562542.db2.gz GLIKSOKQYXUSLR-YPMHNXCESA-N 1 0 189.302 2.932 40 0 AFABRO CC(C)[C@@H]([NH3+])[C@H](C)c1ccccc1 72207954 343562545 /nfs/dbraw/zinc/56/25/45/343562545.db2.gz CTPIWOLNCOXPQP-ZYHUDNBSSA-N 1 0 177.291 2.773 40 0 AFABRO CC(C)[C@H]([NH3+])/C=C/c1ccccc1 72207652 343562555 /nfs/dbraw/zinc/56/25/55/343562555.db2.gz SXKPXNISVSYXMX-IDVQTMNDSA-N 1 0 175.275 2.683 40 0 AFABRO C[C@H](c1ccccc1)[C@H]1CCC[NH2+]C1 72208089 343562574 /nfs/dbraw/zinc/56/25/74/343562574.db2.gz ZSHYKPWOOMTGRX-YPMHNXCESA-N 1 0 189.302 2.790 40 0 AFABRO CC(C)[C@H]([NH3+])[C@H](C)c1ccccc1 72207953 343562643 /nfs/dbraw/zinc/56/26/43/343562643.db2.gz CTPIWOLNCOXPQP-PWSUYJOCSA-N 1 0 177.291 2.773 40 0 AFABRO CC(C)[C@H]([NH3+])[C@@H](C)c1ccccc1 72207951 343562675 /nfs/dbraw/zinc/56/26/75/343562675.db2.gz CTPIWOLNCOXPQP-JQWIXIFHSA-N 1 0 177.291 2.773 40 0 AFABRO CCC[N@@H+]1CCC[C@@H]1c1ccncc1 72211031 343563277 /nfs/dbraw/zinc/56/32/77/343563277.db2.gz CBEVKTORBBCROH-GFCCVEGCSA-N 1 0 190.290 2.629 40 0 AFABRO CC(C)[N@@H+]1CCC[C@H]1c1ccccn1 72210975 343563371 /nfs/dbraw/zinc/56/33/71/343563371.db2.gz ULCMDIWDSOOPJQ-LBPRGKRZSA-N 1 0 190.290 2.627 40 0 AFABRO Cc1cccc([C@@H]2CCCC[N@H+]2C)n1 72211091 343563398 /nfs/dbraw/zinc/56/33/98/343563398.db2.gz VCOSGFHROUDCCY-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO CC1(C)[C@H]2CC[C@]1(C)[C@H](CC[NH3+])C2 72210460 343563430 /nfs/dbraw/zinc/56/34/30/343563430.db2.gz JUNMDSUJASOKCQ-HOSYDEDBSA-N 1 0 181.323 2.798 40 0 AFABRO CC(C)[N@@H+]1CCC[C@H]1c1ccncc1 72211030 343563455 /nfs/dbraw/zinc/56/34/55/343563455.db2.gz AQUCQEQTMASQNH-LBPRGKRZSA-N 1 0 190.290 2.627 40 0 AFABRO CCC[N@@H+]1CCC[C@@H]1c1ccccn1 72210976 343563508 /nfs/dbraw/zinc/56/35/08/343563508.db2.gz KGFAZKQCRWIDTR-GFCCVEGCSA-N 1 0 190.290 2.629 40 0 AFABRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](CC[NH3+])C2 72210461 343563541 /nfs/dbraw/zinc/56/35/41/343563541.db2.gz JUNMDSUJASOKCQ-FOGDFJRCSA-N 1 0 181.323 2.798 40 0 AFABRO Cc1cccc([C@H]2CCCC[N@H+]2C)n1 72211092 343563590 /nfs/dbraw/zinc/56/35/90/343563590.db2.gz VCOSGFHROUDCCY-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CC(C)[N@@H+]1CCC[C@@H]1c1ccccn1 72210974 343563615 /nfs/dbraw/zinc/56/36/15/343563615.db2.gz ULCMDIWDSOOPJQ-GFCCVEGCSA-N 1 0 190.290 2.627 40 0 AFABRO CC(C)[N@@H+]1CCC[C@@H]1c1ccncc1 72211029 343563685 /nfs/dbraw/zinc/56/36/85/343563685.db2.gz AQUCQEQTMASQNH-GFCCVEGCSA-N 1 0 190.290 2.627 40 0 AFABRO Cc1cccnc1[C@H]1CCCC[N@H+]1C 72211146 343563732 /nfs/dbraw/zinc/56/37/32/343563732.db2.gz NTZBETHKVIBTLK-LLVKDONJSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cccnc1[C@@H]1CCCC[N@H+]1C 72211145 343563782 /nfs/dbraw/zinc/56/37/82/343563782.db2.gz NTZBETHKVIBTLK-NSHDSACASA-N 1 0 190.290 2.547 40 0 AFABRO CCC[N@@H+]1CCC[C@H]1c1ccncc1 72211032 343563831 /nfs/dbraw/zinc/56/38/31/343563831.db2.gz CBEVKTORBBCROH-LBPRGKRZSA-N 1 0 190.290 2.629 40 0 AFABRO CCC[N@@H+]1CCC[C@H]1c1ccccn1 72210977 343563862 /nfs/dbraw/zinc/56/38/62/343563862.db2.gz KGFAZKQCRWIDTR-LBPRGKRZSA-N 1 0 190.290 2.629 40 0 AFABRO Cc1ccncc1[C@@H]1CCCC[N@H+]1C 72211409 343564026 /nfs/dbraw/zinc/56/40/26/343564026.db2.gz NGHXUILWDVJHRS-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ccc([C@H]2CCCC[N@H+]2C)cn1 72211251 343564078 /nfs/dbraw/zinc/56/40/78/343564078.db2.gz NRWNUHAOQOOBHU-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ccnc([C@@H]2CCCC[N@H+]2C)c1 72211199 343564178 /nfs/dbraw/zinc/56/41/78/343564178.db2.gz HYOZNKATIUIVMV-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cncc([C@@H]2CCCC[N@H+]2C)c1 72211354 343564211 /nfs/dbraw/zinc/56/42/11/343564211.db2.gz AZEXXNIQKRGAFL-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cnccc1[C@@H]1CCCC[N@H+]1C 72219527 343564237 /nfs/dbraw/zinc/56/42/37/343564237.db2.gz MXJWFYXCWJHMPH-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cncc([C@H]2CCCC[N@H+]2C)c1 72211355 343564246 /nfs/dbraw/zinc/56/42/46/343564246.db2.gz AZEXXNIQKRGAFL-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ccncc1[C@H]1CCCC[N@H+]1C 72211410 343564258 /nfs/dbraw/zinc/56/42/58/343564258.db2.gz NGHXUILWDVJHRS-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ccnc([C@H]2CCCC[N@H+]2C)c1 72211200 343564286 /nfs/dbraw/zinc/56/42/86/343564286.db2.gz HYOZNKATIUIVMV-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cc([C@H]2CCCC[N@H+]2C)ccn1 72219472 343564324 /nfs/dbraw/zinc/56/43/24/343564324.db2.gz VLJKVMZTAAIZRN-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ncccc1[C@@H]1CCCC[N@H+]1C 72211302 343564341 /nfs/dbraw/zinc/56/43/41/343564341.db2.gz DSBTUROGUGWRSB-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cc([C@@H]2CCCC[N@H+]2C)ccn1 72219471 343564375 /nfs/dbraw/zinc/56/43/75/343564375.db2.gz VLJKVMZTAAIZRN-LBPRGKRZSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1ncccc1[C@H]1CCCC[N@H+]1C 72211303 343564444 /nfs/dbraw/zinc/56/44/44/343564444.db2.gz DSBTUROGUGWRSB-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO Cc1cnccc1[C@H]1CCCC[N@H+]1C 72219528 343564818 /nfs/dbraw/zinc/56/48/18/343564818.db2.gz MXJWFYXCWJHMPH-GFCCVEGCSA-N 1 0 190.290 2.547 40 0 AFABRO CCC[N@@H+]1CCC[C@H]1c1ccoc1 72221601 343565011 /nfs/dbraw/zinc/56/50/11/343565011.db2.gz PWGMCRGMQIXHND-NSHDSACASA-N 1 0 179.263 2.827 40 0 AFABRO CC(C)[N@@H+]1CCC[C@H]1c1ccoc1 72221599 343565108 /nfs/dbraw/zinc/56/51/08/343565108.db2.gz WPWBBIHZDYMXGH-NSHDSACASA-N 1 0 179.263 2.825 40 0 AFABRO CC[C@H]([NH3+])c1cnc(SC)c(C)c1 72221998 343565212 /nfs/dbraw/zinc/56/52/12/343565212.db2.gz GKRUGKISCPOMEB-VIFPVBQESA-N 1 0 196.319 2.522 40 0 AFABRO CCC[N@@H+]1CCC[C@@H]1c1ccco1 72221548 343565168 /nfs/dbraw/zinc/56/51/68/343565168.db2.gz KVEUQCYSOIZCMB-SNVBAGLBSA-N 1 0 179.263 2.827 40 0 AFABRO C[N@@H+]1CCC[C@H]1c1ccsc1 72221674 343565178 /nfs/dbraw/zinc/56/51/78/343565178.db2.gz LBNIHSARRLUJSE-VIFPVBQESA-N 1 0 167.277 2.515 40 0 AFABRO C[N@@H+]1CCC[C@@H]1c1ccsc1 72221673 343565200 /nfs/dbraw/zinc/56/52/00/343565200.db2.gz LBNIHSARRLUJSE-SECBINFHSA-N 1 0 167.277 2.515 40 0 AFABRO CC(C)[N@@H+]1CCC[C@@H]1c1ccoc1 72221598 343565215 /nfs/dbraw/zinc/56/52/15/343565215.db2.gz WPWBBIHZDYMXGH-LLVKDONJSA-N 1 0 179.263 2.825 40 0 AFABRO CC(C)[N@@H+]1CCC[C@@H]1c1ccco1 72221546 343565221 /nfs/dbraw/zinc/56/52/21/343565221.db2.gz CZZTYWXEPILSHQ-SNVBAGLBSA-N 1 0 179.263 2.825 40 0 AFABRO CCC[N@@H+]1CCC[C@H]1c1ccco1 72221549 343565262 /nfs/dbraw/zinc/56/52/62/343565262.db2.gz KVEUQCYSOIZCMB-JTQLQIEISA-N 1 0 179.263 2.827 40 0 AFABRO C[N@@H+]1CCC[C@@H]1c1cccs1 72221638 343565319 /nfs/dbraw/zinc/56/53/19/343565319.db2.gz AGGVOBMIIGKVIE-MRVPVSSYSA-N 1 0 167.277 2.515 40 0 AFABRO CC[C@@H]([NH3+])c1cnc(SC)cc1C 72223038 343565741 /nfs/dbraw/zinc/56/57/41/343565741.db2.gz XJKZEKWQFNZDBR-SECBINFHSA-N 1 0 196.319 2.522 40 0 AFABRO CC[C@@H]([NH3+])c1ccc(SC)nc1C 72224080 343565895 /nfs/dbraw/zinc/56/58/95/343565895.db2.gz YAVADQIATCCEDZ-SECBINFHSA-N 1 0 196.319 2.522 40 0 AFABRO C[C@H]([NH2+]CC1CCC1)C(C)(C)C 72226610 343567159 /nfs/dbraw/zinc/56/71/59/343567159.db2.gz VITSCNHCJDABSH-VIFPVBQESA-N 1 0 169.312 2.811 40 0 AFABRO CCCCn1ccc([C@@H](C)[NH2+]CC)c1 78405896 343582691 /nfs/dbraw/zinc/58/26/91/343582691.db2.gz BBCXROSKJUUQCO-LLVKDONJSA-N 1 0 194.322 2.959 40 0 AFABRO CCCCn1ccc([C@H](C)[NH2+]C)c1 78405848 343582779 /nfs/dbraw/zinc/58/27/79/343582779.db2.gz NFSFGHFISVKADN-JTQLQIEISA-N 1 0 180.295 2.569 40 0 AFABRO CCCC[NH2+][C@H](C)c1ccn(CC)c1 78406054 343582739 /nfs/dbraw/zinc/58/27/39/343582739.db2.gz UIXBYUKBUPIUPK-LLVKDONJSA-N 1 0 194.322 2.959 40 0 AFABRO CCCCn1ccc([C@H](C)[NH2+]CC)c1 78405899 343582754 /nfs/dbraw/zinc/58/27/54/343582754.db2.gz BBCXROSKJUUQCO-NSHDSACASA-N 1 0 194.322 2.959 40 0 AFABRO CCCCn1ccc([C@@H](C)[NH2+]C)c1 78405841 343582776 /nfs/dbraw/zinc/58/27/76/343582776.db2.gz NFSFGHFISVKADN-SNVBAGLBSA-N 1 0 180.295 2.569 40 0 AFABRO CCC[NH2+][C@@H](C)c1ccn(CC)c1 78405925 343582798 /nfs/dbraw/zinc/58/27/98/343582798.db2.gz PCAGJNCZQHDHDS-JTQLQIEISA-N 1 0 180.295 2.569 40 0 AFABRO CCC[NH2+][C@@H](C)c1ccn(CCC)c1 78405936 343582800 /nfs/dbraw/zinc/58/28/00/343582800.db2.gz KTLJXEWRFYKSPD-NSHDSACASA-N 1 0 194.322 2.959 40 0 AFABRO CCCCC[C@@H]([NH3+])c1cccc(C)n1 82451524 343604288 /nfs/dbraw/zinc/60/42/88/343604288.db2.gz ZOEXBWGTQWIVJN-LLVKDONJSA-N 1 0 192.306 2.970 40 0 AFABRO CCCC[C@H]([NH3+])c1cccc(C)n1 82451506 343604375 /nfs/dbraw/zinc/60/43/75/343604375.db2.gz ILLLXPYLOQKQTH-JTQLQIEISA-N 1 0 178.279 2.580 40 0 AFABRO CC[C@H](C)n1c(C)cc(C[NH3+])c1C 82635106 343608532 /nfs/dbraw/zinc/60/85/32/343608532.db2.gz ORYCSESNKGDGDZ-QMMMGPOBSA-N 1 0 180.295 2.535 40 0 AFABRO CCC[NH2+]CC1CC2(CCC2)C1 83174171 343617459 /nfs/dbraw/zinc/61/74/59/343617459.db2.gz MSNOVGGCTAPUIS-UHFFFAOYSA-N 1 0 167.296 2.566 40 0 AFABRO Cc1ccc(C2(C[NH3+])CC=CC2)cc1 83740559 343623401 /nfs/dbraw/zinc/62/34/01/343623401.db2.gz TXXNVHGBFVFDDC-UHFFFAOYSA-N 1 0 187.286 2.542 40 0 AFABRO CCCCCC[NH2+]CCC1CC1 83893690 343627406 /nfs/dbraw/zinc/62/74/06/343627406.db2.gz YTYXBZSFGWYQSZ-UHFFFAOYSA-N 1 0 169.312 2.956 40 0 AFABRO CC12CCC(C[NH3+])(CC1)C2(C)C 85385091 343642805 /nfs/dbraw/zinc/64/28/05/343642805.db2.gz YXDJGRVORXMYQW-UHFFFAOYSA-N 1 0 167.296 2.552 40 0 AFABRO CCC[NH2+]CC[C@H]1CCCC[C@@H]1OC 85396285 343643051 /nfs/dbraw/zinc/64/30/51/343643051.db2.gz AUCMTFCUYMMYEM-NEPJUHHUSA-N 1 0 199.338 2.581 40 0 AFABRO CC1CC(C[NH2+]CC(C)(C)C)C1 85392869 343643059 /nfs/dbraw/zinc/64/30/59/343643059.db2.gz FSFGNESTNVFHJV-UHFFFAOYSA-N 1 0 169.312 2.668 40 0 AFABRO CCC[NH2+]CCC[C@H](CCC)OC 85396421 343643065 /nfs/dbraw/zinc/64/30/65/343643065.db2.gz JYGRRDVSHFGHRD-NSHDSACASA-N 1 0 187.327 2.581 40 0 AFABRO CCC[NH2+]CCC[C@@H](CCC)OC 85396424 343643071 /nfs/dbraw/zinc/64/30/71/343643071.db2.gz JYGRRDVSHFGHRD-LLVKDONJSA-N 1 0 187.327 2.581 40 0 AFABRO CC1CC(C[NH2+]CC2CCCC2)C1 85392890 343643098 /nfs/dbraw/zinc/64/30/98/343643098.db2.gz FNFPRAMHVDPTDS-UHFFFAOYSA-N 1 0 181.323 2.812 40 0 AFABRO CCC[NH2+]CC[C@@H]1CCCC[C@H]1OC 85396287 343643143 /nfs/dbraw/zinc/64/31/43/343643143.db2.gz AUCMTFCUYMMYEM-NWDGAFQWSA-N 1 0 199.338 2.581 40 0 AFABRO CC1CC(C[NH2+]C2CCCC2)C1 85393741 343643182 /nfs/dbraw/zinc/64/31/82/343643182.db2.gz BCZNYACHDRADKQ-UHFFFAOYSA-N 1 0 167.296 2.565 40 0 AFABRO CC[C@@H](CCOC)C[NH2+]C1CCCC1 85396311 343643185 /nfs/dbraw/zinc/64/31/85/343643185.db2.gz DNZGCYKCKREYKL-NSHDSACASA-N 1 0 199.338 2.581 40 0 AFABRO CCC[NH2+]CC[C@@H]1CCCC[C@@H]1OC 85396284 343643194 /nfs/dbraw/zinc/64/31/94/343643194.db2.gz AUCMTFCUYMMYEM-RYUDHWBXSA-N 1 0 199.338 2.581 40 0 AFABRO CCCCC[NH2+]Cc1ccoc1C 85396536 343643198 /nfs/dbraw/zinc/64/31/98/343643198.db2.gz OGOOAXJFBOIEBX-UHFFFAOYSA-N 1 0 181.279 2.868 40 0 AFABRO CCCCC[NH2+]CC1CC(C)C1 85392866 343643227 /nfs/dbraw/zinc/64/32/27/343643227.db2.gz NXFHTKIWACRWON-UHFFFAOYSA-N 1 0 169.312 2.812 40 0 AFABRO CCCCC1CC(C[NH2+]CC)C1 85392698 343643232 /nfs/dbraw/zinc/64/32/32/343643232.db2.gz UBYBHPWFNZSOEZ-UHFFFAOYSA-N 1 0 169.312 2.812 40 0 AFABRO CC1CC(C[NH2+]Cc2ccccc2)C1 85393995 343643234 /nfs/dbraw/zinc/64/32/34/343643234.db2.gz XIRMVZXOMWGWEV-UHFFFAOYSA-N 1 0 189.302 2.822 40 0 AFABRO CCCC[NH2+]Cc1cccn1CCC 85608279 343645690 /nfs/dbraw/zinc/64/56/90/343645690.db2.gz REUHBQNAZOTYOI-UHFFFAOYSA-N 1 0 194.322 2.788 40 0 AFABRO CCC[NH2+]Cc1cccn1CC(C)C 85583549 343645718 /nfs/dbraw/zinc/64/57/18/343645718.db2.gz QCCVUOZRFWSKQZ-UHFFFAOYSA-N 1 0 194.322 2.644 40 0 AFABRO CC(C)(CC[NH3+])C1CCCCC1 87937229 343665615 /nfs/dbraw/zinc/66/56/15/343665615.db2.gz JLLZSKFPJBHYRQ-UHFFFAOYSA-N 1 0 169.312 2.942 40 0 AFABRO CC(C)c1[nH+]ccc2[nH]ccc12 89220497 343673628 /nfs/dbraw/zinc/67/36/28/343673628.db2.gz TVPBQWALLWZLPD-UHFFFAOYSA-N 1 0 160.220 2.686 40 0 AFABRO Cc1cccc(C)c1CC[C@@H](C)[NH3+] 89261751 343674021 /nfs/dbraw/zinc/67/40/21/343674021.db2.gz SKWSAFJMMMZOCH-LLVKDONJSA-N 1 0 177.291 2.583 40 0 AFABRO Cc1cccc(C)c1CC[C@H](C)[NH3+] 89261755 343674024 /nfs/dbraw/zinc/67/40/24/343674024.db2.gz SKWSAFJMMMZOCH-NSHDSACASA-N 1 0 177.291 2.583 40 0 AFABRO Cc1ccc(-c2ccc(C[NH3+])cn2)cc1 89263244 343674389 /nfs/dbraw/zinc/67/43/89/343674389.db2.gz TUBHMWZGDZGNEZ-UHFFFAOYSA-N 1 0 198.269 2.516 40 0 AFABRO CCCC[C@@H](CC)C[NH+]1CCOCC1 90426475 343675604 /nfs/dbraw/zinc/67/56/04/343675604.db2.gz PLDOUZLGXUWKRT-GFCCVEGCSA-N 1 0 199.338 2.535 40 0 AFABRO CCCC[C@H](CC)C[NH+]1CCOCC1 90426478 343675627 /nfs/dbraw/zinc/67/56/27/343675627.db2.gz PLDOUZLGXUWKRT-LBPRGKRZSA-N 1 0 199.338 2.535 40 0 AFABRO CCCCCC1([C@H](C)[NH3+])CC1 96509235 343697052 /nfs/dbraw/zinc/69/70/52/343697052.db2.gz KSIIEHRWCOWFGS-VIFPVBQESA-N 1 0 155.285 2.694 40 0 AFABRO CCCC[NH2+]CC1(COCC)CCC1 96515661 343697668 /nfs/dbraw/zinc/69/76/68/343697668.db2.gz SSXCLRONEJMPEK-UHFFFAOYSA-N 1 0 199.338 2.583 40 0 AFABRO CCCC[NH2+]CCCC1CCC1 96528599 343699533 /nfs/dbraw/zinc/69/95/33/343699533.db2.gz OOCJBLRJFLNPME-UHFFFAOYSA-N 1 0 169.312 2.956 40 0 AFABRO Cc1cc(-c2ccc(N)cc2)ccn1 98175335 343705621 /nfs/dbraw/zinc/70/56/21/343705621.db2.gz RBNDBDQGCUALDB-UHFFFAOYSA-N 1 0 184.242 2.639 40 0 AFABRO C[C@]12CC3C[C@](C)(C1)C[C@@]([NH3+])(C3)C2 100046459 343709551 /nfs/dbraw/zinc/70/95/51/343709551.db2.gz BUGYDGFZZOZRHP-KVMUQPTRSA-N 1 0 179.307 2.694 40 0 AFABRO CCCC[C@H]1CC[C@H]([NH3+])CC1 100074626 343710412 /nfs/dbraw/zinc/71/04/12/343710412.db2.gz PZNZCCLRGXLYJI-AOOOYVTPSA-N 1 0 155.285 2.694 40 0 AFABRO CCCC[C@H]1CC[C@@H]([NH3+])CC1 103163562 343726924 /nfs/dbraw/zinc/72/69/24/343726924.db2.gz PZNZCCLRGXLYJI-MGCOHNPYSA-N 1 0 155.285 2.694 40 0 AFABRO CC(C)CC1CCC([NH3+])CC1 107118183 343741012 /nfs/dbraw/zinc/74/10/12/343741012.db2.gz URIVDFHRALOZMH-UHFFFAOYSA-N 1 0 155.285 2.550 40 0 AFABRO Cc1cccc(C2(F)CC[NH2+]CC2)c1 107136694 343743800 /nfs/dbraw/zinc/74/38/00/343743800.db2.gz UWJUHNGPBVORQU-UHFFFAOYSA-N 1 0 193.265 2.543 40 0 in-vitro AFABRO [NH3+][C@@H]1CCC(F)(F)c2ccccc21 107270997 343748626 /nfs/dbraw/zinc/74/86/26/343748626.db2.gz WFHLIRLZMYBECO-SECBINFHSA-N 1 0 183.201 2.572 40 0 AFABRO CCc1ccc([C@@H]2C[C@@H]2[C@H](C)[NH3+])cc1 108021033 343750696 /nfs/dbraw/zinc/75/06/96/343750696.db2.gz MRLDOPQNZJDFKE-BIMULSAOSA-N 1 0 189.302 2.700 40 0 AFABRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](CC[NH3+])C2 108363970 343752905 /nfs/dbraw/zinc/75/29/05/343752905.db2.gz JUNMDSUJASOKCQ-SCVCMEIPSA-N 1 0 181.323 2.798 40 0 AFABRO CCCC[NH2+]Cc1cccn1C(C)C 113704369 343759621 /nfs/dbraw/zinc/75/96/21/343759621.db2.gz FFYNYCLOPLEQSK-UHFFFAOYSA-N 1 0 194.322 2.959 40 0 AFABRO CCCCCC[n+]1cccc(C)c1 114096442 343761446 /nfs/dbraw/zinc/76/14/46/343761446.db2.gz XOYLEVUBUOACOA-UHFFFAOYSA-N 1 0 178.299 2.863 40 0 AFABRO [NH3+]C1CCC(F)(c2ccccc2)CC1 133908230 343929199 /nfs/dbraw/zinc/92/91/99/343929199.db2.gz RWDOFQSOFXKRTE-UHFFFAOYSA-N 1 0 193.265 2.753 40 0 AFABRO CC[NH+](CC)Cc1ccccc1OC 135762192 343967502 /nfs/dbraw/zinc/96/75/02/343967502.db2.gz LLMDKIGVNLFLOM-UHFFFAOYSA-N 1 0 193.290 2.537 40 0 AFABRO CC(C)(C)[C@@H]([NH3+])c1ccc(Cl)o1 145695665 344035098 /nfs/dbraw/zinc/03/50/98/344035098.db2.gz QACMLJJMVUNNNL-QMMMGPOBSA-N 1 0 187.670 2.979 40 0 AFABRO C[NH+](C)CCC1=Cc2ccccc2C1 148814363 344059034 /nfs/dbraw/zinc/05/90/34/344059034.db2.gz LQRAANQUDDMAOP-UHFFFAOYSA-N 1 0 187.286 2.578 40 0 in-vitro AFABRO [NH3+][C@H]1CC[C@@H](Cc2ccccc2)CC1 149491569 344066815 /nfs/dbraw/zinc/06/68/15/344066815.db2.gz YDUAJBNFDVNWHE-JOCQHMNTSA-N 1 0 189.302 2.747 40 0 AFABRO CCc1ccc(C[NH+]2CCCC2)cc1 150132590 344077284 /nfs/dbraw/zinc/07/72/84/344077284.db2.gz RZBATCCVYKVWBI-UHFFFAOYSA-N 1 0 189.302 2.845 40 0 AFABRO CCCC1(C)CCC([NH3+])CC1 162576851 344210461 /nfs/dbraw/zinc/21/04/61/344210461.db2.gz ACOZGILOWFHBPB-UHFFFAOYSA-N 1 0 155.285 2.694 40 0 AFABRO CC(C)[NH+](Cc1cccnc1)C(C)C 197373126 344359860 /nfs/dbraw/zinc/35/98/60/344359860.db2.gz OFCMWPDJBKLDHH-UHFFFAOYSA-N 1 0 192.306 2.700 40 0 AFABRO CC(C)c1ccc2c[nH+]c(N)cc2c1 199564827 344361254 /nfs/dbraw/zinc/36/12/54/344361254.db2.gz YETCQOZDSGEYLX-UHFFFAOYSA-N 1 0 186.258 2.940 40 0 AFABRO CC(C)[C@@H]1C[C@@H]2CCCC[C@H]2[NH2+]1 201509051 344365582 /nfs/dbraw/zinc/36/55/82/344365582.db2.gz NZWIHEGJSLUPGT-AXFHLTTASA-N 1 0 167.296 2.563 40 0 AFABRO CC(C)[C@@H]1C[C@H]2CCCC[C@H]2[NH2+]1 201509085 344365720 /nfs/dbraw/zinc/36/57/20/344365720.db2.gz NZWIHEGJSLUPGT-MXWKQRLJSA-N 1 0 167.296 2.563 40 0 AFABRO CC[C@@H](C)n1cnc2ccc(N)cc21 205515842 344373704 /nfs/dbraw/zinc/37/37/04/344373704.db2.gz RZPCQDNXOSCHMX-MRVPVSSYSA-N 1 0 189.262 2.590 40 0 AFABRO CC[C@H](C)n1cnc2ccc(N)cc21 205515854 344373771 /nfs/dbraw/zinc/37/37/71/344373771.db2.gz RZPCQDNXOSCHMX-QMMMGPOBSA-N 1 0 189.262 2.590 40 0 AFABRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](CC[NH3+])C2 216350660 344396580 /nfs/dbraw/zinc/39/65/80/344396580.db2.gz JUNMDSUJASOKCQ-JBLDHEPKSA-N 1 0 181.323 2.798 40 0 AFABRO C[C@@H]([NH3+])[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350703 344396655 /nfs/dbraw/zinc/39/66/55/344396655.db2.gz SYHVXOTXZPIFPO-FYLLDIAZSA-N 1 0 181.323 2.796 40 0 AFABRO C[C@H]([NH3+])[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350756 344396666 /nfs/dbraw/zinc/39/66/66/344396666.db2.gz SYHVXOTXZPIFPO-QFOLPQNPSA-N 1 0 181.323 2.796 40 0 AFABRO C[C@@H]([NH3+])[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350800 344396772 /nfs/dbraw/zinc/39/67/72/344396772.db2.gz SYHVXOTXZPIFPO-DTHBNOIPSA-N 1 0 181.323 2.796 40 0 AFABRO C[C@H]([NH3+])[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350847 344396862 /nfs/dbraw/zinc/39/68/62/344396862.db2.gz SYHVXOTXZPIFPO-UXCLJVHYSA-N 1 0 181.323 2.796 40 0 AFABRO CCCCO[C@@H]1C[NH2+][C@@H](CC(C)C)C1 217854455 344407056 /nfs/dbraw/zinc/40/70/56/344407056.db2.gz UQWIEWOONIHIMB-RYUDHWBXSA-N 1 0 199.338 2.580 40 0 AFABRO CCCCO[C@H]1C[NH2+][C@H](CC(C)C)C1 217854683 344407073 /nfs/dbraw/zinc/40/70/73/344407073.db2.gz UQWIEWOONIHIMB-VXGBXAGGSA-N 1 0 199.338 2.580 40 0 AFABRO CCCC[C@@H]1C[C@@H](OCC(C)C)C[NH2+]1 217858003 344407089 /nfs/dbraw/zinc/40/70/89/344407089.db2.gz ODOYSLIYVYKESC-VXGBXAGGSA-N 1 0 199.338 2.580 40 0 AFABRO CCCCO[C@@H]1C[NH2+][C@H](CC(C)C)C1 217854597 344407130 /nfs/dbraw/zinc/40/71/30/344407130.db2.gz UQWIEWOONIHIMB-NEPJUHHUSA-N 1 0 199.338 2.580 40 0 AFABRO CCCCO[C@H]1C[NH2+][C@@H](CC(C)C)C1 217854521 344407150 /nfs/dbraw/zinc/40/71/50/344407150.db2.gz UQWIEWOONIHIMB-NWDGAFQWSA-N 1 0 199.338 2.580 40 0 AFABRO CCCCO[C@H]1C[NH2+][C@@H](CCCC)C1 217853939 344407188 /nfs/dbraw/zinc/40/71/88/344407188.db2.gz QSJQWJAOPJHBAZ-NWDGAFQWSA-N 1 0 199.338 2.724 40 0 AFABRO CC[C@H](C)c1nc(CCC[NH3+])cs1 218330646 344411497 /nfs/dbraw/zinc/41/14/97/344411497.db2.gz VEEHFBQHHRCJLR-QMMMGPOBSA-N 1 0 198.335 2.548 40 0 AFABRO CC1(C)C[C@@H]1[C@@H]([NH3+])c1ccccc1 218694225 344415148 /nfs/dbraw/zinc/41/51/48/344415148.db2.gz HZACQSDBYIRMPI-MNOVXSKESA-N 1 0 175.275 2.733 40 0 AFABRO CC1(C)C[C@@H]1[C@H]([NH3+])c1ccccc1 218694401 344415220 /nfs/dbraw/zinc/41/52/20/344415220.db2.gz HZACQSDBYIRMPI-GHMZBOCLSA-N 1 0 175.275 2.733 40 0 AFABRO CC1(C)C[C@H]1[C@@H]([NH3+])c1ccccc1 218694309 344415283 /nfs/dbraw/zinc/41/52/83/344415283.db2.gz HZACQSDBYIRMPI-QWRGUYRKSA-N 1 0 175.275 2.733 40 0 AFABRO CC1(C)C[C@H]1[C@H]([NH3+])c1ccccc1 218694472 344415383 /nfs/dbraw/zinc/41/53/83/344415383.db2.gz HZACQSDBYIRMPI-WDEREUQCSA-N 1 0 175.275 2.733 40 0 AFABRO CCCC1=[NH+][C@H](CC)Cc2[nH]ccc21 223708403 344461661 /nfs/dbraw/zinc/46/16/61/344461661.db2.gz NHCQZVMRLVDIDB-SECBINFHSA-N 1 0 190.290 2.939 40 0 AFABRO CCC1=[NH+][C@H](CC)Cc2[nH]ccc21 223708259 344461686 /nfs/dbraw/zinc/46/16/86/344461686.db2.gz SDNMNIVQXFGKBQ-MRVPVSSYSA-N 1 0 176.263 2.549 40 0 AFABRO CCCC1=[NH+][C@@H](C)Cc2[nH]ccc21 223707649 344461751 /nfs/dbraw/zinc/46/17/51/344461751.db2.gz ZRXMMWWBPOJDQZ-QMMMGPOBSA-N 1 0 176.263 2.549 40 0 AFABRO CCCC1=[NH+][C@@H](CC)Cc2[nH]ccc21 223708341 344461759 /nfs/dbraw/zinc/46/17/59/344461759.db2.gz NHCQZVMRLVDIDB-VIFPVBQESA-N 1 0 190.290 2.939 40 0 AFABRO CC[C@@H]1Cc2[nH]ccc2C(C(C)C)=[NH+]1 223708488 344461775 /nfs/dbraw/zinc/46/17/75/344461775.db2.gz XNXHTEUOPJMJJL-SECBINFHSA-N 1 0 190.290 2.795 40 0 AFABRO CCC1=[NH+][C@@H](CC)Cc2[nH]ccc21 223708207 344461792 /nfs/dbraw/zinc/46/17/92/344461792.db2.gz SDNMNIVQXFGKBQ-QMMMGPOBSA-N 1 0 176.263 2.549 40 0 AFABRO CC[C@H](C)n1c(C)cc(C[NH2+]C)c1C 223675579 344461798 /nfs/dbraw/zinc/46/17/98/344461798.db2.gz QSNUVXLLKHDQLH-VIFPVBQESA-N 1 0 194.322 2.795 40 0 AFABRO CCC[NH2+]Cc1cccn1C(C)C 223688972 344461951 /nfs/dbraw/zinc/46/19/51/344461951.db2.gz LYFOKIMHFAOMSP-UHFFFAOYSA-N 1 0 180.295 2.569 40 0 AFABRO CCC[NH2+]Cc1cccn1[C@@H](C)CC 223689341 344461987 /nfs/dbraw/zinc/46/19/87/344461987.db2.gz FNSWHMRUOJCFEH-NSHDSACASA-N 1 0 194.322 2.959 40 0 AFABRO CCC[NH2+]Cc1ccn(C(C)C)c1 223692000 344462009 /nfs/dbraw/zinc/46/20/09/344462009.db2.gz RDVMWWHUYCNCHO-UHFFFAOYSA-N 1 0 180.295 2.569 40 0 AFABRO CCC[NH2+]Cc1ccn(C(C)(C)C)c1 223695465 344462062 /nfs/dbraw/zinc/46/20/62/344462062.db2.gz LIONGMAZSMEVQJ-UHFFFAOYSA-N 1 0 194.322 2.743 40 0 AFABRO CCCC1=[NH+][C@H](C)Cc2[nH]ccc21 223707706 344462144 /nfs/dbraw/zinc/46/21/44/344462144.db2.gz ZRXMMWWBPOJDQZ-MRVPVSSYSA-N 1 0 176.263 2.549 40 0 AFABRO CCC[NH2+]Cc1ccn([C@H](C)CC)c1 223692824 344462160 /nfs/dbraw/zinc/46/21/60/344462160.db2.gz CTIQYFGJBSVIDU-LLVKDONJSA-N 1 0 194.322 2.959 40 0 AFABRO CCC[N@@H+]1Cc2cc[nH]c2C[C@@H]1CC 223715493 344462350 /nfs/dbraw/zinc/46/23/50/344462350.db2.gz FIPNTUBLFWSNDY-NSHDSACASA-N 1 0 192.306 2.561 40 0 AFABRO CC[C@@H]1Cc2[nH]ccc2[C@H](C(C)C)[NH2+]1 223713961 344462388 /nfs/dbraw/zinc/46/23/88/344462388.db2.gz UTGCGJZLDLFFDT-SKDRFNHKSA-N 1 0 192.306 2.636 40 0 AFABRO CC[C@@H]1Cc2[nH]ccc2C[N@@H+]1C(C)C 223715958 344462400 /nfs/dbraw/zinc/46/24/00/344462400.db2.gz PTVKWQFVVWEOBX-LLVKDONJSA-N 1 0 192.306 2.560 40 0 AFABRO CC(C)[C@@H]1c2cc[nH]c2C[C@@H](C)[N@H+]1C 223711341 344462439 /nfs/dbraw/zinc/46/24/39/344462439.db2.gz UNUBIPQUHWMMCX-BXKDBHETSA-N 1 0 192.306 2.588 40 0 AFABRO CC[C@@H]1c2cc[nH]c2C[C@@H](C)[N@H+]1CC 223711672 344462468 /nfs/dbraw/zinc/46/24/68/344462468.db2.gz MWRUNZOOURDZSW-BXKDBHETSA-N 1 0 192.306 2.732 40 0 AFABRO CC[C@@H]1Cc2[nH]ccc2[C@@H](CC)[N@@H+]1C 223714385 344462482 /nfs/dbraw/zinc/46/24/82/344462482.db2.gz JOIWYWVSIKQXJA-BXKDBHETSA-N 1 0 192.306 2.732 40 0 AFABRO CCC[N@@H+]1CCc2[nH]ccc2[C@@H]1CC 223710472 344462494 /nfs/dbraw/zinc/46/24/94/344462494.db2.gz FNUBFZCUNKBVRP-LBPRGKRZSA-N 1 0 192.306 2.734 40 0 AFABRO CC[C@H]1Cc2[nH]ccc2C[N@@H+]1C(C)C 223716015 344462504 /nfs/dbraw/zinc/46/25/04/344462504.db2.gz PTVKWQFVVWEOBX-NSHDSACASA-N 1 0 192.306 2.560 40 0 AFABRO CC[C@@H]1Cc2[nH]ccc2[C@@H](C)[N@@H+]1CC 223714963 344462531 /nfs/dbraw/zinc/46/25/31/344462531.db2.gz ONRKVGRMXWECIJ-NXEZZACHSA-N 1 0 192.306 2.732 40 0 AFABRO CCc1cc2[nH]ccc2c(CC)[nH+]1 223717059 344462543 /nfs/dbraw/zinc/46/25/43/344462543.db2.gz KVVQRQKQXHOSQF-UHFFFAOYSA-N 1 0 174.247 2.688 40 0 AFABRO CC[C@H]1Cc2[nH]ccc2[C@@H](CC)[N@@H+]1C 223714432 344462662 /nfs/dbraw/zinc/46/26/62/344462662.db2.gz JOIWYWVSIKQXJA-JOYOIKCWSA-N 1 0 192.306 2.732 40 0 AFABRO CC[C@@H]1Cc2[nH]ccc2[C@@H](C(C)C)[NH2+]1 223713845 344462715 /nfs/dbraw/zinc/46/27/15/344462715.db2.gz UTGCGJZLDLFFDT-BXKDBHETSA-N 1 0 192.306 2.636 40 0 AFABRO CCC[N@@H+]1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223712108 344462742 /nfs/dbraw/zinc/46/27/42/344462742.db2.gz APZWDDCYNSTPGO-UWVGGRQHSA-N 1 0 192.306 2.732 40 0 AFABRO CC[C@H]1Cc2[nH]ccc2[C@@H](C)[N@@H+]1CC 223715018 344462762 /nfs/dbraw/zinc/46/27/62/344462762.db2.gz ONRKVGRMXWECIJ-ZJUUUORDSA-N 1 0 192.306 2.732 40 0 AFABRO CC[C@H]1c2cc[nH]c2C[C@@H](C)[N@H+]1CC 223711730 344462775 /nfs/dbraw/zinc/46/27/75/344462775.db2.gz MWRUNZOOURDZSW-SKDRFNHKSA-N 1 0 192.306 2.732 40 0 AFABRO CC(C)[C@H]1c2cc[nH]c2C[C@@H](C)[N@H+]1C 223711399 344462853 /nfs/dbraw/zinc/46/28/53/344462853.db2.gz UNUBIPQUHWMMCX-SKDRFNHKSA-N 1 0 192.306 2.588 40 0 AFABRO CC(C)[N@@H+]1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223712505 344462862 /nfs/dbraw/zinc/46/28/62/344462862.db2.gz BUAZYQJMPACLRH-UWVGGRQHSA-N 1 0 192.306 2.731 40 0 AFABRO Cc1cc(NC(C)C)cc(C)c1N 223772571 344463170 /nfs/dbraw/zinc/46/31/70/344463170.db2.gz VLRHLFHLGFJBEA-UHFFFAOYSA-N 1 0 178.279 2.706 40 0 AFABRO CCCCn1cccc1[C@H]1CCC[NH2+]1 225307563 344479949 /nfs/dbraw/zinc/47/99/49/344479949.db2.gz HKQZMOUSVXSHIR-LLVKDONJSA-N 1 0 192.306 2.713 40 0 AFABRO CCCCn1cccc1[C@@H]1CCC[NH2+]1 225307540 344479966 /nfs/dbraw/zinc/47/99/66/344479966.db2.gz HKQZMOUSVXSHIR-NSHDSACASA-N 1 0 192.306 2.713 40 0 AFABRO CCCC[NH2+]Cc1ccc(CCC)[nH]1 226020488 344490151 /nfs/dbraw/zinc/49/01/51/344490151.db2.gz MGXHBMJAODNGHV-UHFFFAOYSA-N 1 0 194.322 2.857 40 0 AFABRO CCc1ccc(C[NH2+]C(C)C)n1CC 226019637 344490197 /nfs/dbraw/zinc/49/01/97/344490197.db2.gz VQFUDXNFAURDRI-UHFFFAOYSA-N 1 0 194.322 2.568 40 0 AFABRO CCc1ccc(C[NH2+]C2CCCC2)[nH]1 226019355 344490199 /nfs/dbraw/zinc/49/01/99/344490199.db2.gz ASKCUFVUPJLBMI-UHFFFAOYSA-N 1 0 192.306 2.609 40 0 AFABRO CCCC[NH2+]Cc1ccc(C)n1CC 226019081 344490244 /nfs/dbraw/zinc/49/02/44/344490244.db2.gz BQOBHNGGCPIHPT-UHFFFAOYSA-N 1 0 194.322 2.706 40 0 AFABRO CC(C)Cc1ccc(C[NH2+]C(C)C)[nH]1 226019832 344490289 /nfs/dbraw/zinc/49/02/89/344490289.db2.gz LCBUYOFSHBDLLU-UHFFFAOYSA-N 1 0 194.322 2.711 40 0 AFABRO Cc1ccc(C[NH2+]C2CCCCC2)[nH]1 226018784 344490303 /nfs/dbraw/zinc/49/03/03/344490303.db2.gz PUMMZWPVEIRNND-UHFFFAOYSA-N 1 0 192.306 2.745 40 0 AFABRO Cc1cc(C[NH+]2CCCCC2)c(C)[nH]1 226033065 344490955 /nfs/dbraw/zinc/49/09/55/344490955.db2.gz OFSFXHQSDYNIQG-UHFFFAOYSA-N 1 0 192.306 2.617 40 0 AFABRO c1ccc2cc(C3C[NH2+]C3)ccc2c1 237995543 344791536 /nfs/dbraw/zinc/79/15/36/344791536.db2.gz XEZQEGSJIUWGJQ-UHFFFAOYSA-N 1 0 183.254 2.527 40 0 AFABRO C[N@@H+]1CCC[C@H]1c1ccnc(Cl)c1 238292367 344799475 /nfs/dbraw/zinc/79/94/75/344799475.db2.gz VDTPHLHZTNRONB-VIFPVBQESA-N 1 0 196.681 2.502 40 0 AFABRO C[C@@H]([NH3+])c1cccc(C(F)F)c1F 238430150 344806506 /nfs/dbraw/zinc/80/65/06/344806506.db2.gz QDCZKSVDMXYQHR-RXMQYKEDSA-N 1 0 189.180 2.783 40 0 AFABRO [NH3+]C1(c2ccc(F)c(Cl)c2)CCC1 238565596 344813480 /nfs/dbraw/zinc/81/34/80/344813480.db2.gz YWBBNWDJYBQYPN-UHFFFAOYSA-N 1 0 199.656 2.817 40 0 AFABRO CCC[NH2+]CCCC1CC(C)C1 242648692 344825434 /nfs/dbraw/zinc/82/54/34/344825434.db2.gz RDNLHGKCISRRAN-UHFFFAOYSA-N 1 0 169.312 2.812 40 0 AFABRO C1CC(C[NH2+]CC2CC3(CCC3)C2)C1 252484043 344899482 /nfs/dbraw/zinc/89/94/82/344899482.db2.gz FMRKREUZOQZEOY-UHFFFAOYSA-N 1 0 193.334 2.956 40 0 AFABRO C[C@@H]1CC[C@@H]1CNc1cc[nH+]cc1 256050180 344937587 /nfs/dbraw/zinc/93/75/87/344937587.db2.gz DBKCYQBASZPIDV-NXEZZACHSA-N 1 0 176.263 2.540 40 0 AFABRO C[C@H]1CC[C@H]1CNc1cc[nH+]cc1 256050181 344937719 /nfs/dbraw/zinc/93/77/19/344937719.db2.gz DBKCYQBASZPIDV-UWVGGRQHSA-N 1 0 176.263 2.540 40 0 AFABRO C[C@@H]1CC[C@H]1CNc1cc[nH+]cc1 256050183 344937771 /nfs/dbraw/zinc/93/77/71/344937771.db2.gz DBKCYQBASZPIDV-ZJUUUORDSA-N 1 0 176.263 2.540 40 0 AFABRO C[C@H]1CC[C@@H]1CNc1cc[nH+]cc1 256050182 344937812 /nfs/dbraw/zinc/93/78/12/344937812.db2.gz DBKCYQBASZPIDV-VHSXEESVSA-N 1 0 176.263 2.540 40 0 AFABRO CC[C@H](C)[NH2+]Cc1ccc(F)s1 256052242 344938632 /nfs/dbraw/zinc/93/86/32/344938632.db2.gz MNHOCPGZRQSKMH-ZETCQYMHSA-N 1 0 187.283 2.775 40 0 AFABRO Cc1cccc(NC[C@@H]2CC[C@H]2C)[nH+]1 256052842 344938919 /nfs/dbraw/zinc/93/89/19/344938919.db2.gz OWLGTTCISYDJQH-KOLCDFICSA-N 1 0 190.290 2.848 40 0 AFABRO Cc1cccc(NC[C@@H]2CC[C@@H]2C)[nH+]1 256052844 344938927 /nfs/dbraw/zinc/93/89/27/344938927.db2.gz OWLGTTCISYDJQH-ONGXEEELSA-N 1 0 190.290 2.848 40 0 AFABRO Cc1cccc(NC[C@H]2CC[C@H]2C)[nH+]1 256052843 344939227 /nfs/dbraw/zinc/93/92/27/344939227.db2.gz OWLGTTCISYDJQH-MWLCHTKSSA-N 1 0 190.290 2.848 40 0 AFABRO Cc1cc[nH+]c(NC[C@H]2CC[C@@H]2C)c1 256054089 344939530 /nfs/dbraw/zinc/93/95/30/344939530.db2.gz UWXODMYUDIRJHL-WDEREUQCSA-N 1 0 190.290 2.848 40 0 AFABRO Cc1cc[nH+]c(NC[C@H]2CC[C@H]2C)c1 256054086 344939549 /nfs/dbraw/zinc/93/95/49/344939549.db2.gz UWXODMYUDIRJHL-GHMZBOCLSA-N 1 0 190.290 2.848 40 0 AFABRO Cc1cc[nH+]c(NC[C@@H]2CC[C@H]2C)c1 256054087 344939575 /nfs/dbraw/zinc/93/95/75/344939575.db2.gz UWXODMYUDIRJHL-MNOVXSKESA-N 1 0 190.290 2.848 40 0 AFABRO Cc1cc[nH+]c(NC[C@@H]2CC[C@@H]2C)c1 256054088 344939786 /nfs/dbraw/zinc/93/97/86/344939786.db2.gz UWXODMYUDIRJHL-QWRGUYRKSA-N 1 0 190.290 2.848 40 0 AFABRO CC(C)(C)C[NH2+][C@H]1CSC1(C)C 306263876 345154244 /nfs/dbraw/zinc/15/42/44/345154244.db2.gz ZFDGEIAOIDFBFX-QMMMGPOBSA-N 1 0 187.352 2.516 40 0 AFABRO CC(C)(C)C[NH2+][C@@H]1CSC1(C)C 306263875 345154337 /nfs/dbraw/zinc/15/43/37/345154337.db2.gz ZFDGEIAOIDFBFX-MRVPVSSYSA-N 1 0 187.352 2.516 40 0 AFABRO C[Si]1(C)CCC[C@H](CC[NH3+])CC1 584905888 346752825 /nfs/dbraw/zinc/75/28/25/346752825.db2.gz VGNCRMABTCOEHJ-SNVBAGLBSA-N 1 0 185.387 2.844 40 0 AFABRO C[Si]1(C)CCC[C@@H](CC[NH3+])CC1 584905887 346752983 /nfs/dbraw/zinc/75/29/83/346752983.db2.gz VGNCRMABTCOEHJ-JTQLQIEISA-N 1 0 185.387 2.844 40 0 AFABRO CCSC[N@@H+]1CCCC[C@@H]1C 1569377 351287662 /nfs/dbraw/zinc/28/76/62/351287662.db2.gz FOLYMGUTOVTXIG-VIFPVBQESA-N 1 0 173.325 2.571 40 0 AFABRO C[N@@H+]1CCCC[C@@H]1Cc1ccccc1 1585339 351288390 /nfs/dbraw/zinc/28/83/90/351288390.db2.gz OXIVWFPBZQTUTR-CYBMUJFWSA-N 1 0 189.302 2.713 40 0 AFABRO CC(C)C(C[NH3+])(C(C)C)C(C)C 1600015 351290125 /nfs/dbraw/zinc/29/01/25/351290125.db2.gz MEHWOCVPNCEIJO-UHFFFAOYSA-N 1 0 171.328 2.900 40 0 AFABRO c1ccc2c(c1)cc[n+]1ccsc21 1648624 351291394 /nfs/dbraw/zinc/29/13/94/351291394.db2.gz GQHKFCIZFVPYBP-UHFFFAOYSA-N 1 0 186.259 2.640 40 0 AFABRO c1ccc2c(c1)sc1scc[n+]12 1648612 351291592 /nfs/dbraw/zinc/29/15/92/351291592.db2.gz CYSIAYOMEVGWQY-UHFFFAOYSA-N 1 0 192.288 2.702 40 0 AFABRO C[C@@H]1C=[N+](C(C)(C)C)C[C@@H](C)C1 1662165 351292350 /nfs/dbraw/zinc/29/23/50/351292350.db2.gz IFMKLCAOXIUUNM-UWVGGRQHSA-N 1 0 168.304 2.544 40 0 AFABRO C[C@@H]1C=[N+](C(C)(C)C)C[C@H](C)C1 1662166 351292414 /nfs/dbraw/zinc/29/24/14/351292414.db2.gz IFMKLCAOXIUUNM-VHSXEESVSA-N 1 0 168.304 2.544 40 0 AFABRO C[C@@H]1CC[NH2+][C@H](c2ccccc2)C1 1675458 351292934 /nfs/dbraw/zinc/29/29/34/351292934.db2.gz BZDIWFHRNXDPHC-PWSUYJOCSA-N 1 0 175.275 2.747 40 0 AFABRO C[C@@H]1CC[NH2+][C@@H](c2ccccc2)C1 1675456 351293330 /nfs/dbraw/zinc/29/33/30/351293330.db2.gz BZDIWFHRNXDPHC-ZYHUDNBSSA-N 1 0 175.275 2.747 40 0 AFABRO C[C@@H](c1ccccc1)[C@H](C)[NH+](C)C 1720950 351297664 /nfs/dbraw/zinc/29/76/64/351297664.db2.gz YWJQXWWYGFLQNJ-MNOVXSKESA-N 1 0 177.291 2.740 40 0 AFABRO C[C@@H]([C@H](C)c1ccccc1)[NH+](C)C 1720951 351297666 /nfs/dbraw/zinc/29/76/66/351297666.db2.gz YWJQXWWYGFLQNJ-QWRGUYRKSA-N 1 0 177.291 2.740 40 0 AFABRO CC(C)C[C@@H]([NH3+])CCc1ccccc1 2243587 351305253 /nfs/dbraw/zinc/30/52/53/351305253.db2.gz CRTSWORLYAUHOJ-ZDUSSCGKSA-N 1 0 191.318 2.993 40 0 AFABRO C[C@@H](c1cc2ccccc2[nH]1)[NH+](C)C 2387159 351307256 /nfs/dbraw/zinc/30/72/56/351307256.db2.gz WKERBSNOJYDPHI-VIFPVBQESA-N 1 0 188.274 2.791 40 0 in-vitro AFABRO c1cc([C@@H]2CCCC[NH2+]2)cs1 2577413 351313352 /nfs/dbraw/zinc/31/33/52/351313352.db2.gz UHVATRZTCVVMRN-VIFPVBQESA-N 1 0 167.277 2.563 40 0 AFABRO CCOc1ccc([C@@H](C)[NH3+])cc1Cl 3705382 351319087 /nfs/dbraw/zinc/31/90/87/351319087.db2.gz ADYWYQLLICBYQR-SSDOTTSWSA-N 1 0 199.681 2.758 40 0 AFABRO CCOc1ccc([C@H](C)[NH3+])cc1Cl 3705383 351319609 /nfs/dbraw/zinc/31/96/09/351319609.db2.gz ADYWYQLLICBYQR-ZETCQYMHSA-N 1 0 199.681 2.758 40 0 AFABRO CCSC[N@@H+]1CCCC[C@H]1C 4901276 351335206 /nfs/dbraw/zinc/33/52/06/351335206.db2.gz FOLYMGUTOVTXIG-SECBINFHSA-N 1 0 173.325 2.571 40 0 AFABRO CC(C)([NH3+])Cc1cccc(Cl)c1 5357263 351341417 /nfs/dbraw/zinc/34/14/17/351341417.db2.gz GJVWUURQKKBCFN-UHFFFAOYSA-N 1 0 183.682 2.620 40 0 AFABRO c1nc2ccc3c4c(ccc([nH]1)c24)CC3 5338216 351341574 /nfs/dbraw/zinc/34/15/74/351341574.db2.gz LGTOXDCMOZMYAA-UHFFFAOYSA-N 1 0 194.237 2.815 40 0 AFABRO CCCCCC[NH2+]Cc1ccncc1 6859295 351353670 /nfs/dbraw/zinc/35/36/70/351353670.db2.gz HYNWOLXCVSKUFA-UHFFFAOYSA-N 1 0 192.306 2.752 40 0 AFABRO c1ccc2ncc([C@@H]3CCC[NH2+]3)cc2c1 6733591 351354067 /nfs/dbraw/zinc/35/40/67/351354067.db2.gz QETHIJNTMQASAU-ZDUSSCGKSA-N 1 0 198.269 2.659 40 0 AFABRO c1cc(NCC2CCCC2)cc[nH+]1 8699354 351357154 /nfs/dbraw/zinc/35/71/54/351357154.db2.gz PSAOTTFAQFPUHW-UHFFFAOYSA-N 1 0 176.263 2.684 40 0 AFABRO CC(C)[N@@H+]1CCC[C@H]1c1cccnc1 14684436 351375723 /nfs/dbraw/zinc/37/57/23/351375723.db2.gz OJOQSAUJSDBWFO-LBPRGKRZSA-N 1 0 190.290 2.627 40 0 AFABRO CC(C)[N@@H+]1CCC[C@@H]1c1cccnc1 14684435 351375736 /nfs/dbraw/zinc/37/57/36/351375736.db2.gz OJOQSAUJSDBWFO-GFCCVEGCSA-N 1 0 190.290 2.627 40 0 AFABRO CCOc1ccc([C@@H]([NH3+])C(C)C)cc1 15014408 351377070 /nfs/dbraw/zinc/37/70/70/351377070.db2.gz AGBMLKBCMNVDCZ-LBPRGKRZSA-N 1 0 193.290 2.741 40 0 AFABRO CC(C)C[C@@](C)([NH3+])C(C)(C)C 17413478 351383845 /nfs/dbraw/zinc/38/38/45/351383845.db2.gz IJANYUKWXBIPQL-SNVBAGLBSA-N 1 0 157.301 2.796 40 0 AFABRO CC[C@@H](C)Oc1ccc([C@H](C)[NH3+])cc1 20217285 351402328 /nfs/dbraw/zinc/40/23/28/351402328.db2.gz QUNLZXAFJPPLDS-ZJUUUORDSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@@H](C)Oc1ccc([C@@H](C)[NH3+])cc1 20217283 351402542 /nfs/dbraw/zinc/40/25/42/351402542.db2.gz QUNLZXAFJPPLDS-NXEZZACHSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@@H](C)Oc1ccccc1[C@H](C)[NH3+] 20217289 351402644 /nfs/dbraw/zinc/40/26/44/351402644.db2.gz KZORPINZZLFDLH-ZJUUUORDSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@@H](C)Oc1cccc([C@@H](C)[NH3+])c1 20217299 351402671 /nfs/dbraw/zinc/40/26/71/351402671.db2.gz LAQGCYNHYKZZCX-NXEZZACHSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@@H](C)Oc1ccccc1[C@@H](C)[NH3+] 20217287 351402703 /nfs/dbraw/zinc/40/27/03/351402703.db2.gz KZORPINZZLFDLH-NXEZZACHSA-N 1 0 193.290 2.884 40 0 AFABRO CC[C@@H](C)Oc1cccc([C@H](C)[NH3+])c1 20217301 351402947 /nfs/dbraw/zinc/40/29/47/351402947.db2.gz LAQGCYNHYKZZCX-ZJUUUORDSA-N 1 0 193.290 2.884 40 0 AFABRO CC(C)COc1ccccc1[C@@H](C)[NH3+] 22220431 351413203 /nfs/dbraw/zinc/41/32/03/351413203.db2.gz ZZDNJHCEKZHJPI-SNVBAGLBSA-N 1 0 193.290 2.741 40 0 AFABRO CC(C)COc1ccccc1[C@H](C)[NH3+] 22220433 351413235 /nfs/dbraw/zinc/41/32/35/351413235.db2.gz ZZDNJHCEKZHJPI-JTQLQIEISA-N 1 0 193.290 2.741 40 0 AFABRO CC(C)COc1cccc([C@@H](C)[NH3+])c1 22171718 351413599 /nfs/dbraw/zinc/41/35/99/351413599.db2.gz FNBGJSZOOIKBJS-SNVBAGLBSA-N 1 0 193.290 2.741 40 0 AFABRO CC(C)C[NH+]1Cc2ccccc2C1 26806093 351418977 /nfs/dbraw/zinc/41/89/77/351418977.db2.gz QQZVJGWDNKGWMI-UHFFFAOYSA-N 1 0 175.275 2.658 40 0 AFABRO CC[C@@H](C)Oc1ccc(C[NH2+]C)cc1 34657441 351444695 /nfs/dbraw/zinc/44/46/95/351444695.db2.gz DJRFORUWPNQAQF-SNVBAGLBSA-N 1 0 193.290 2.583 40 0 AFABRO C[C@@H]1CCC[N@@H+]1Cc1ccccc1 36404398 351456679 /nfs/dbraw/zinc/45/66/79/351456679.db2.gz PABZWDUKSBQYMP-LLVKDONJSA-N 1 0 175.275 2.671 40 0 AFABRO c1csc(CNc2cc[nH+]cc2)c1 36667102 351457571 /nfs/dbraw/zinc/45/75/71/351457571.db2.gz SOZDTZAUTVAQTQ-UHFFFAOYSA-N 1 0 190.271 2.755 40 0 AFABRO CCOc1ccc([C@H]([NH3+])CC)cc1C 36720555 351458561 /nfs/dbraw/zinc/45/85/61/351458561.db2.gz KTAXYKMZLBEAJD-LLVKDONJSA-N 1 0 193.290 2.804 40 0 AFABRO CCOc1ccc([C@@H]([NH3+])CC)cc1C 36720553 351458944 /nfs/dbraw/zinc/45/89/44/351458944.db2.gz KTAXYKMZLBEAJD-NSHDSACASA-N 1 0 193.290 2.804 40 0 AFABRO Cc1ccc(C[NH2+]CC2CCC2)cc1 37180318 351463974 /nfs/dbraw/zinc/46/39/74/351463974.db2.gz INCSGAMXVGSGOI-UHFFFAOYSA-N 1 0 189.302 2.885 40 0 AFABRO CC(C)C12CCC([NH3+])(CC1)CC2 39104154 351491264 /nfs/dbraw/zinc/49/12/64/351491264.db2.gz XKAKAAUBUUQHIP-UHFFFAOYSA-N 1 0 167.296 2.694 40 0 AFABRO CC[C@@H](C)c1ccc(C[NH3+])cc1 41167794 351517393 /nfs/dbraw/zinc/51/73/93/351517393.db2.gz XFIMXGNMAFZZRU-SECBINFHSA-N 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