smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCNCc1ccccn1 6859293 534996664 /nfs/dbraw/zinc/99/66/64/534996664.db2.gz QITSQALWCOCGRV-UHFFFAOYSA-N 0 3 192.306 2.752 40 0 AFABHN Cc1nc(CNC(C)(C)C)sc1C 49811913 537858655 /nfs/dbraw/zinc/85/86/55/537858655.db2.gz CIWQXZYLXPISTH-UHFFFAOYSA-N 0 3 198.335 2.648 40 0 AFABHN FC1(F)CCN[C@H](c2ccccc2)C1 107256740 573452160 /nfs/dbraw/zinc/45/21/60/573452160.db2.gz QHPYSSMVDHZFPF-JTQLQIEISA-N 0 3 197.228 2.746 40 0 AFABHN CC(C)c1ccc2c(c1)[C@H](N)[C@@H](C)O2 43641841 572204621 /nfs/dbraw/zinc/20/46/21/572204621.db2.gz IWIDMIHQHQZOTL-PRHODGIISA-N 0 3 191.274 2.591 40 0 AFABHN CC(C)c1ccc2c(c1)[C@H](N)[C@H](C)O2 43641842 572204964 /nfs/dbraw/zinc/20/49/64/572204964.db2.gz IWIDMIHQHQZOTL-QPUJVOFHSA-N 0 3 191.274 2.591 40 0 AFABHN CC(C)c1ccc2c(c1)[C@@H](N)[C@@H](C)O2 43641839 572204998 /nfs/dbraw/zinc/20/49/98/572204998.db2.gz IWIDMIHQHQZOTL-PELKAZGASA-N 0 3 191.274 2.591 40 0 AFABHN CC(C)c1ccc2c(c1)[C@@H](N)[C@H](C)O2 43641840 572205642 /nfs/dbraw/zinc/20/56/42/572205642.db2.gz IWIDMIHQHQZOTL-UFBFGSQYSA-N 0 3 191.274 2.591 40 0 AFABHN CC[C@@H](N)c1c(F)cccc1Cl 82391538 573017666 /nfs/dbraw/zinc/01/76/66/573017666.db2.gz KNPHOMUTQLDOAF-MRVPVSSYSA-N 0 3 187.645 2.889 40 0 AFABHN FC1(F)CCN[C@@H](c2ccccc2)C1 107256742 573450480 /nfs/dbraw/zinc/45/04/80/573450480.db2.gz QHPYSSMVDHZFPF-SNVBAGLBSA-N 0 3 197.228 2.746 40 0 AFABHN CCc1ccc(NC2=NCCC2)cc1 3866617 342985440 /nfs/dbraw/zinc/98/54/40/342985440.db2.gz NHNASUWQMTUPGC-UHFFFAOYSA-N 0 3 188.274 2.853 40 0 AFABHN CCc1c(C)[nH]c(C2=NCCC2)c1C 4934513 342996870 /nfs/dbraw/zinc/99/68/70/342996870.db2.gz HSDSNAURNKPBEI-UHFFFAOYSA-N 0 3 190.290 2.777 40 0 AFABHN CC[C@H](C)Oc1ccccc1[C@@H](C)N 20217288 343069524 /nfs/dbraw/zinc/06/95/24/343069524.db2.gz KZORPINZZLFDLH-VHSXEESVSA-N 0 3 193.290 2.884 40 0 AFABHN Cc1nc(CNCCC(C)C)cs1 20252946 343070521 /nfs/dbraw/zinc/07/05/21/343070521.db2.gz UVBKMNNLJGSGQM-UHFFFAOYSA-N 0 3 198.335 2.587 40 0 AFABHN CN1CCC[C@H]1c1ccc(F)cc1 28104761 343091891 /nfs/dbraw/zinc/09/18/91/343091891.db2.gz QTNQNWWSYCSLGC-NSHDSACASA-N 0 3 179.238 2.592 40 0 AFABHN Cc1cccc2c1OC(C)(C)C[C@H]2N 36720534 343148056 /nfs/dbraw/zinc/14/80/56/343148056.db2.gz NKIUYQISCYKRFH-SNVBAGLBSA-N 0 3 191.274 2.556 40 0 AFABHN Cc1ccc([C@@H](N)CC(C)C)o1 43609810 343256579 /nfs/dbraw/zinc/25/65/79/343256579.db2.gz RAUCTUXBOPXGQG-VIFPVBQESA-N 0 3 167.252 2.634 40 0 AFABHN CCCCC[C@H](N)c1ccco1 43607011 343256665 /nfs/dbraw/zinc/25/66/65/343256665.db2.gz SYNIJJMHNCTJAP-VIFPVBQESA-N 0 3 167.252 2.860 40 0 AFABHN CCCCC[C@H](N)c1cccc(C)n1 82451522 343604366 /nfs/dbraw/zinc/60/43/66/343604366.db2.gz ZOEXBWGTQWIVJN-NSHDSACASA-N 0 3 192.306 2.970 40 0 AFABHN Cc1cc(C)c(CN)c(OC(C)C)c1 96526187 343699076 /nfs/dbraw/zinc/69/90/76/343699076.db2.gz VKJYMQQAQNSXLZ-UHFFFAOYSA-N 0 3 193.290 2.549 40 0 AFABHN C/C=C(\F)CN(C(C)C)C(C)C 95611793 166058837 /nfs/dbraw/zinc/05/88/37/166058837.db2.gz UREPQMPSMXEYOB-POHAHGRESA-N 0 3 173.275 2.979 40 0 AFABHN C1=C[C@H]2CC[C@@H]1N(Cc1ccccc1)C2 15022503 166079873 /nfs/dbraw/zinc/07/98/73/166079873.db2.gz XIJKPWGJZNKVHS-UONOGXRCSA-N 0 3 199.297 2.837 40 0 AFABHN C1=C[C@H]2CC[C@@H]1CN2Cc1ccccc1 2570423 166080064 /nfs/dbraw/zinc/08/00/64/166080064.db2.gz XIJKPWGJZNKVHS-KGLIPLIRSA-N 0 3 199.297 2.837 40 0 AFABHN C=C/C=C\CN(C)Cc1ccccc1 5495701 166141962 /nfs/dbraw/zinc/14/19/62/166141962.db2.gz FKDSCCBKISBSFR-YWEYNIOJSA-N 0 3 187.286 2.861 40 0 AFABHN C=C/C=C/CN(C)Cc1ccccc1 1581108 166141977 /nfs/dbraw/zinc/14/19/77/166141977.db2.gz FKDSCCBKISBSFR-XBXARRHUSA-N 0 3 187.286 2.861 40 0 AFABHN CC(C)(C)C[C@H](N)c1ccco1 43606854 166356132 /nfs/dbraw/zinc/35/61/32/166356132.db2.gz RLDZUHNGAWXJHL-QMMMGPOBSA-N 0 3 167.252 2.716 40 0 AFABHN CC(C)(C)C[C@@H](N)c1ccco1 43606857 166357612 /nfs/dbraw/zinc/35/76/12/166357612.db2.gz RLDZUHNGAWXJHL-MRVPVSSYSA-N 0 3 167.252 2.716 40 0 AFABHN CC(C)(C)c1cc2c[nH]ccc-2n1 39286910 166383988 /nfs/dbraw/zinc/38/39/88/166383988.db2.gz YJYCGUBGGPEOOJ-UHFFFAOYSA-N 0 3 174.247 2.860 40 0 AFABHN CC(C)(C)c1cc2cnccc2[nH]1 39286910 166383989 /nfs/dbraw/zinc/38/39/89/166383989.db2.gz YJYCGUBGGPEOOJ-UHFFFAOYSA-N 0 3 174.247 2.860 40 0 AFABHN CC(C)c1csc(C2(N)CCC2)n1 41060065 166635653 /nfs/dbraw/zinc/63/56/53/166635653.db2.gz HVHALQGQTJEZDZ-UHFFFAOYSA-N 0 3 196.319 2.604 40 0 AFABHN CCCCCNCc1csc(C)n1 20252839 166865666 /nfs/dbraw/zinc/86/56/66/166865666.db2.gz KIYVZRJYTSVMTQ-UHFFFAOYSA-N 0 3 198.335 2.731 40 0 AFABHN CCCCN1Cc2ccccc2C1 26806105 166893176 /nfs/dbraw/zinc/89/31/76/166893176.db2.gz OBITYBCMSIQXKS-UHFFFAOYSA-N 0 3 175.275 2.802 40 0 AFABHN CCCOc1cc(C)cc(C)c1CN 96526190 167016057 /nfs/dbraw/zinc/01/60/57/167016057.db2.gz ORWSKKUZSUPKLA-UHFFFAOYSA-N 0 3 193.290 2.551 40 0 AFABHN CCCOc1c(C)cccc1CNC 95094861 167016661 /nfs/dbraw/zinc/01/66/61/167016661.db2.gz KMLATKBSBBRNLO-UHFFFAOYSA-N 0 3 193.290 2.503 40 0 AFABHN CCCOc1ccccc1[C@@H](C)NC 34820679 167022116 /nfs/dbraw/zinc/02/21/16/167022116.db2.gz FVEWLXQIGDVEBF-SNVBAGLBSA-N 0 3 193.290 2.756 40 0 AFABHN CCCOc1ccccc1[C@H](C)NC 34820681 167022498 /nfs/dbraw/zinc/02/24/98/167022498.db2.gz FVEWLXQIGDVEBF-JTQLQIEISA-N 0 3 193.290 2.756 40 0 AFABHN CCC[C@@H]1c2cc[nH]c2CCN1CC 223710090 167055155 /nfs/dbraw/zinc/05/51/55/167055155.db2.gz KWQGKKJIIGWIOW-GFCCVEGCSA-N 0 3 192.306 2.734 40 0 AFABHN CCC[C@@H]1c2cc[nH]c2C[C@@H](C)N1C 223711192 167055676 /nfs/dbraw/zinc/05/56/76/167055676.db2.gz FPZJRYOFJIOFTI-BXKDBHETSA-N 0 3 192.306 2.732 40 0 AFABHN CCC[C@@H]1NCCc2sccc21 41201829 167056266 /nfs/dbraw/zinc/05/62/66/167056266.db2.gz PEZBJUFLHSSYAC-VIFPVBQESA-N 0 3 181.304 2.735 40 0 AFABHN CCC[C@H]1NCCc2sccc21 41201826 167090911 /nfs/dbraw/zinc/09/09/11/167090911.db2.gz PEZBJUFLHSSYAC-SECBINFHSA-N 0 3 181.304 2.735 40 0 AFABHN CCC[C@H]1c2cc[nH]c2C[C@@H](C)N1C 223711252 167090994 /nfs/dbraw/zinc/09/09/94/167090994.db2.gz FPZJRYOFJIOFTI-SKDRFNHKSA-N 0 3 192.306 2.732 40 0 AFABHN CCC[C@H]1c2cc[nH]c2CCN1CC 223710144 167091617 /nfs/dbraw/zinc/09/16/17/167091617.db2.gz KWQGKKJIIGWIOW-LBPRGKRZSA-N 0 3 192.306 2.734 40 0 AFABHN CCCn1cccc1CN(CC)CC 225308645 167122138 /nfs/dbraw/zinc/12/21/38/167122138.db2.gz LPPXRZJNBKLUDZ-UHFFFAOYSA-N 0 3 194.322 2.740 40 0 AFABHN CCN(CC)Cc1cccn1C1CC1 225308747 167168851 /nfs/dbraw/zinc/16/88/51/167168851.db2.gz FRGQEMOQTJLVGH-UHFFFAOYSA-N 0 3 192.306 2.665 40 0 AFABHN CCN(CC)Cc1ccc(Cl)nc1 19389732 167171284 /nfs/dbraw/zinc/17/12/84/167171284.db2.gz BCJJSACHPXGBEZ-UHFFFAOYSA-N 0 3 198.697 2.577 40 0 AFABHN CCN1CCCC[C@@H]1c1ccoc1 72221612 167200847 /nfs/dbraw/zinc/20/08/47/167200847.db2.gz AKQVHHXYOGEIOX-LLVKDONJSA-N 0 3 179.263 2.827 40 0 AFABHN CCN1CCCC[C@H]1c1ccccn1 72210983 167201053 /nfs/dbraw/zinc/20/10/53/167201053.db2.gz WDVWXEBYXBYDKI-LBPRGKRZSA-N 0 3 190.290 2.629 40 0 AFABHN CCN1CCCC[C@H]1c1ccncc1 72211040 167201863 /nfs/dbraw/zinc/20/18/63/167201863.db2.gz BKXWBLMBEXDYKG-LBPRGKRZSA-N 0 3 190.290 2.629 40 0 AFABHN CCN1CCCC[C@H]1c1ccco1 60261874 167202515 /nfs/dbraw/zinc/20/25/15/167202515.db2.gz XGYSLOUFQZVULX-JTQLQIEISA-N 0 3 179.263 2.827 40 0 AFABHN CCN1CCCC[C@@H]1c1ccncc1 72211039 167202758 /nfs/dbraw/zinc/20/27/58/167202758.db2.gz BKXWBLMBEXDYKG-GFCCVEGCSA-N 0 3 190.290 2.629 40 0 AFABHN CCN1CCCC[C@@H]1c1cccnc1 72211008 167202849 /nfs/dbraw/zinc/20/28/49/167202849.db2.gz CYNLOZKJYHZTHH-GFCCVEGCSA-N 0 3 190.290 2.629 40 0 AFABHN CCN1CCCC[C@@H]1c1ccccn1 72210982 167203394 /nfs/dbraw/zinc/20/33/94/167203394.db2.gz WDVWXEBYXBYDKI-GFCCVEGCSA-N 0 3 190.290 2.629 40 0 AFABHN CCN1CCCC[C@H]1c1ccoc1 72221613 167203830 /nfs/dbraw/zinc/20/38/30/167203830.db2.gz AKQVHHXYOGEIOX-NSHDSACASA-N 0 3 179.263 2.827 40 0 AFABHN CCN1CCCC[C@H]1c1cccnc1 72211009 167203897 /nfs/dbraw/zinc/20/38/97/167203897.db2.gz CYNLOZKJYHZTHH-LBPRGKRZSA-N 0 3 190.290 2.629 40 0 AFABHN CCN1CCCC[C@@H]1c1ccco1 60261871 167204231 /nfs/dbraw/zinc/20/42/31/167204231.db2.gz XGYSLOUFQZVULX-SNVBAGLBSA-N 0 3 179.263 2.827 40 0 AFABHN CCN1CCC[C@H]1c1cc(C)ccn1 72211178 167205271 /nfs/dbraw/zinc/20/52/71/167205271.db2.gz UGYJPZQYMRAWTG-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@@H]1c1cc(C)ccn1 72211177 167205565 /nfs/dbraw/zinc/20/55/65/167205565.db2.gz UGYJPZQYMRAWTG-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@@H]1c1ccc(F)cc1 72221833 167205600 /nfs/dbraw/zinc/20/56/00/167205600.db2.gz UGGMKFUTGDZGSR-GFCCVEGCSA-N 0 3 193.265 2.983 40 0 AFABHN CCN1CCC[C@H]1c1cccc(C)n1 72211070 167206527 /nfs/dbraw/zinc/20/65/27/167206527.db2.gz WJOLKLWVYFAKIQ-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@@H]1c1cncc(C)c1 72211334 167206681 /nfs/dbraw/zinc/20/66/81/167206681.db2.gz VXQLDCBDULJVKR-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@@H]1c1cccc(C)n1 72211069 167208492 /nfs/dbraw/zinc/20/84/92/167208492.db2.gz WJOLKLWVYFAKIQ-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@H]1c1ccc(C)nc1 72211231 167209634 /nfs/dbraw/zinc/20/96/34/167209634.db2.gz XLIYSBRASVBQFS-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@H]1c1ccc(F)cc1 72221834 167209724 /nfs/dbraw/zinc/20/97/24/167209724.db2.gz UGGMKFUTGDZGSR-LBPRGKRZSA-N 0 3 193.265 2.983 40 0 AFABHN CCN1CCC[C@H]1c1ccnc(C)c1 72219450 167209781 /nfs/dbraw/zinc/20/97/81/167209781.db2.gz CMELISBTKBIUEW-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@@H]1c1ccc(C)nc1 72211230 167210708 /nfs/dbraw/zinc/21/07/08/167210708.db2.gz XLIYSBRASVBQFS-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCc2[nH]ccc2[C@@H]1C(C)C 223710219 167221871 /nfs/dbraw/zinc/22/18/71/167221871.db2.gz QCGGDCVQQJPXCE-LBPRGKRZSA-N 0 3 192.306 2.590 40 0 AFABHN CCNCc1cc(C)ccc1OCC 71403810 167275636 /nfs/dbraw/zinc/27/56/36/167275636.db2.gz CGEFDKFIVYODNY-UHFFFAOYSA-N 0 3 193.290 2.503 40 0 AFABHN CCNCc1cccc(C)c1OCC 95094830 167277204 /nfs/dbraw/zinc/27/72/04/167277204.db2.gz ROIUWARDNRXXKT-UHFFFAOYSA-N 0 3 193.290 2.503 40 0 AFABHN CCN[C@@H](C)c1ccccc1OCC 19476172 167283618 /nfs/dbraw/zinc/28/36/18/167283618.db2.gz DGNNPHRJEVAJTI-JTQLQIEISA-N 0 3 193.290 2.756 40 0 AFABHN CCN[C@H](C)c1ccccc1OCC 19476173 167299040 /nfs/dbraw/zinc/29/90/40/167299040.db2.gz DGNNPHRJEVAJTI-SNVBAGLBSA-N 0 3 193.290 2.756 40 0 AFABHN CCN1CCC[C@H]1c1cncc(C)c1 72211335 167208800 /nfs/dbraw/zinc/20/88/00/167208800.db2.gz VXQLDCBDULJVKR-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN CCN1CCC[C@@H]1c1ccnc(C)c1 72219449 167209170 /nfs/dbraw/zinc/20/91/70/167209170.db2.gz CMELISBTKBIUEW-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN CNCc1cc(C)ccc1OC(C)C 70954715 168017129 /nfs/dbraw/zinc/01/71/29/168017129.db2.gz IKXQFQVFNPQOLZ-UHFFFAOYSA-N 0 3 193.290 2.502 40 0 AFABHN CNCc1cccc(C)c1OC(C)C 95094849 168019265 /nfs/dbraw/zinc/01/92/65/168019265.db2.gz WFURTBDAWOSGDU-UHFFFAOYSA-N 0 3 193.290 2.502 40 0 AFABHN CN[C@@H](C)c1ccccc1OC(C)C 34820750 168034388 /nfs/dbraw/zinc/03/43/88/168034388.db2.gz VPJJAEAGZGZMHP-JTQLQIEISA-N 0 3 193.290 2.754 40 0 AFABHN CN[C@H](C)c1ccccc1OC(C)C 34820749 168052045 /nfs/dbraw/zinc/05/20/45/168052045.db2.gz VPJJAEAGZGZMHP-SNVBAGLBSA-N 0 3 193.290 2.754 40 0 AFABHN COc1c(C)cccc1CNC(C)C 76635885 168223507 /nfs/dbraw/zinc/22/35/07/168223507.db2.gz ARSIYGDHLHPUEB-UHFFFAOYSA-N 0 3 193.290 2.502 40 0 AFABHN COc1ccc(C)cc1CNC(C)C 35161722 168247192 /nfs/dbraw/zinc/24/71/92/168247192.db2.gz GBEGEYXJQZRDBM-UHFFFAOYSA-N 0 3 193.290 2.502 40 0 AFABHN COc1ccc(C2=NCCCC2)cc1 72221508 168247771 /nfs/dbraw/zinc/24/77/71/168247771.db2.gz ITSMSSWWOZTYJV-UHFFFAOYSA-N 0 3 189.258 2.668 40 0 AFABHN CP(C)CCCP(C)C 2560608 168289906 /nfs/dbraw/zinc/28/99/06/168289906.db2.gz GZDVNUHKYJNVNT-UHFFFAOYSA-N 0 3 164.169 2.860 40 0 AFABHN Cc1ccc([C@@H]2CCCCN2C)cn1 72211250 168836728 /nfs/dbraw/zinc/83/67/28/168836728.db2.gz NRWNUHAOQOOBHU-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ccc2sc(CN)cc2c1 4298886 168859245 /nfs/dbraw/zinc/85/92/45/168859245.db2.gz ARTWFDDISCPIBU-UHFFFAOYSA-N 0 3 177.272 2.668 40 0 AFABHN Clc1ccc([C@@H]2C=CNCC2)cc1 1575725 169022783 /nfs/dbraw/zinc/02/27/83/169022783.db2.gz XCRABVFIEXLFJQ-SNVBAGLBSA-N 0 3 193.677 2.931 40 0 AFABHN Clc1ccc(NC2=NCCC2)cc1 26441472 169023893 /nfs/dbraw/zinc/02/38/93/169023893.db2.gz ZTTQVCSLHNCYTH-UHFFFAOYSA-N 0 3 194.665 2.944 40 0 AFABHN Clc1ccc([C@H]2C=CNCC2)cc1 4916310 169023952 /nfs/dbraw/zinc/02/39/52/169023952.db2.gz XCRABVFIEXLFJQ-JTQLQIEISA-N 0 3 193.677 2.931 40 0 AFABHN Fc1cc(F)cc([C@H]2CCCCN2)c1 41208965 169081533 /nfs/dbraw/zinc/08/15/33/169081533.db2.gz SDDKKMYWKCKZGJ-LLVKDONJSA-N 0 3 197.228 2.779 40 0 AFABHN Fc1cc(F)cc([C@@H]2CCCCN2)c1 41208963 169081931 /nfs/dbraw/zinc/08/19/31/169081931.db2.gz SDDKKMYWKCKZGJ-NSHDSACASA-N 0 3 197.228 2.779 40 0 AFABHN Fc1ccc([C@@H]2CCCCN2)cc1F 19436621 169083997 /nfs/dbraw/zinc/08/39/97/169083997.db2.gz ZXLYENXDZMAUOV-NSHDSACASA-N 0 3 197.228 2.779 40 0 AFABHN Fc1ccc([C@H]2CCCCN2)cc1F 19436623 169084883 /nfs/dbraw/zinc/08/48/83/169084883.db2.gz ZXLYENXDZMAUOV-LLVKDONJSA-N 0 3 197.228 2.779 40 0 AFABHN NC1c2ccccc2Nc2ccccc21 1628989 169174055 /nfs/dbraw/zinc/17/40/55/169174055.db2.gz QMFZCYUXVRMJKD-UHFFFAOYSA-N 0 3 196.253 2.792 40 0 AFABHN NCc1cc(-c2ccsc2)cs1 83446675 169218319 /nfs/dbraw/zinc/21/83/19/169218319.db2.gz AXMUFYSHNXIVKX-UHFFFAOYSA-N 0 3 195.312 2.935 40 0 AFABHN N[C@@H]1CCCOc2ccc(Cl)cc21 36926606 169252100 /nfs/dbraw/zinc/25/21/00/169252100.db2.gz LVXMHOCAFOOQNK-SECBINFHSA-N 0 3 197.665 2.512 40 0 AFABHN N[C@@H]1CCCNc2ccc(Cl)cc21 74240734 169252404 /nfs/dbraw/zinc/25/24/04/169252404.db2.gz WHMMWQSXDZGNEK-SECBINFHSA-N 0 3 196.681 2.546 40 0 AFABHN N[C@H]1CCCOc2ccc(Cl)cc21 36926607 169273074 /nfs/dbraw/zinc/27/30/74/169273074.db2.gz LVXMHOCAFOOQNK-VIFPVBQESA-N 0 3 197.665 2.512 40 0 AFABHN N[C@H]1CCCNc2ccc(Cl)cc21 74240736 169274001 /nfs/dbraw/zinc/27/40/01/169274001.db2.gz WHMMWQSXDZGNEK-VIFPVBQESA-N 0 3 196.681 2.546 40 0 AFABHN CN1CCC=C1c1c[nH]c2ccccc12 3468889 171009482 /nfs/dbraw/zinc/00/94/82/171009482.db2.gz JJQQCJILGZKAJJ-UHFFFAOYSA-N 0 3 198.269 2.844 40 0 AFABHN CN1CC=C(c2ccc(F)cc2)CC1 5966266 171019037 /nfs/dbraw/zinc/01/90/37/171019037.db2.gz FYGWJEDFEJZMIC-UHFFFAOYSA-N 0 3 191.249 2.545 40 0 in-vitro AFABHN Fc1ccc(CC2=NCCC2)cc1 34195003 171053901 /nfs/dbraw/zinc/05/39/01/171053901.db2.gz UWUCQSWOBYQGOX-UHFFFAOYSA-N 0 3 177.222 2.603 40 0 AFABHN NC1(c2c(F)cccc2Cl)CCC1 36906427 171062581 /nfs/dbraw/zinc/06/25/81/171062581.db2.gz BFYRMVRBXJKPAT-UHFFFAOYSA-N 0 3 199.656 2.817 40 0 AFABHN Fc1cc(CNC2CC2)ccc1Cl 43388160 171087482 /nfs/dbraw/zinc/08/74/82/171087482.db2.gz WLSBVGBAIBNIRD-UHFFFAOYSA-N 0 3 199.656 2.731 40 0 AFABHN CCCCCCNCc1cncs1 54770272 171099627 /nfs/dbraw/zinc/09/96/27/171099627.db2.gz UMSRFCALBUZNOO-UHFFFAOYSA-N 0 3 198.335 2.813 40 0 AFABHN CN1CCCC[C@H]1c1ccc(F)cc1 72221843 171109992 /nfs/dbraw/zinc/10/99/92/171109992.db2.gz MGBGEVLDWNXAMN-LBPRGKRZSA-N 0 3 193.265 2.983 40 0 AFABHN CN1CCCC[C@@H]1c1ccc(F)cc1 72221842 171110194 /nfs/dbraw/zinc/11/01/94/171110194.db2.gz MGBGEVLDWNXAMN-GFCCVEGCSA-N 0 3 193.265 2.983 40 0 AFABHN CN1CCCC[C@H]1c1cccs1 72221649 171110289 /nfs/dbraw/zinc/11/02/89/171110289.db2.gz NWEJXNGPOVZWSU-VIFPVBQESA-N 0 3 181.304 2.905 40 0 AFABHN CN1CCCC[C@@H]1c1ccsc1 72221688 171110320 /nfs/dbraw/zinc/11/03/20/171110320.db2.gz XMXUTRFIASPLDO-SNVBAGLBSA-N 0 3 181.304 2.905 40 0 AFABHN CN1CCCC[C@@H]1c1cccs1 72221648 171110445 /nfs/dbraw/zinc/11/04/45/171110445.db2.gz NWEJXNGPOVZWSU-SECBINFHSA-N 0 3 181.304 2.905 40 0 AFABHN CN1CCCC[C@H]1c1ccsc1 72221689 171110531 /nfs/dbraw/zinc/11/05/31/171110531.db2.gz XMXUTRFIASPLDO-JTQLQIEISA-N 0 3 181.304 2.905 40 0 AFABHN c1cnc2ccc(C3=NCCC3)cc2c1 22115640 171172612 /nfs/dbraw/zinc/17/26/12/171172612.db2.gz IAPOJJPFEQXKLL-UHFFFAOYSA-N 0 3 196.253 2.818 40 0 AFABHN CCCc1nccc2[nH]ccc12 223716663 171183168 /nfs/dbraw/zinc/18/31/68/171183168.db2.gz GISSIIMXCODOLP-UHFFFAOYSA-N 0 3 160.220 2.515 40 0 AFABHN CC[C@@H]1Cc2[nH]ccc2[C@@H](C)N1CC 223714963 344462539 /nfs/dbraw/zinc/46/25/39/344462539.db2.gz ONRKVGRMXWECIJ-NXEZZACHSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@H]1Cc2[nH]ccc2[C@@H](CC)N1C 223714432 344462667 /nfs/dbraw/zinc/46/26/67/344462667.db2.gz JOIWYWVSIKQXJA-JOYOIKCWSA-N 0 3 192.306 2.732 40 0 AFABHN C[C@H](N)c1cccc(C(F)F)c1F 238429303 344806336 /nfs/dbraw/zinc/80/63/36/344806336.db2.gz QDCZKSVDMXYQHR-YFKPBYRVSA-N 0 3 189.180 2.783 40 0 AFABHN C1=CN2CC[C@@H]1[C@@H](c1ccccc1)C2 1459288 342945719 /nfs/dbraw/zinc/94/57/19/342945719.db2.gz XXXSCUCFBYKATL-CHWSQXEVSA-N 0 3 185.270 2.619 40 0 AFABHN CC=C=CCN(C)Cc1ccccc1 1568905 342947893 /nfs/dbraw/zinc/94/78/93/342947893.db2.gz XVHFYIVMBDAHOJ-UHFFFAOYSA-N 0 3 187.286 2.850 40 0 AFABHN Cc1ccc(CN2CCCCC2)o1 1596268 342950247 /nfs/dbraw/zinc/95/02/47/342950247.db2.gz FNRSGEFEPAOAOW-UHFFFAOYSA-N 0 3 179.263 2.574 40 0 AFABHN CCCC[C@@H](CC)[C@@H](C(C)=O)N(C)C 1693476 342959259 /nfs/dbraw/zinc/95/92/59/342959259.db2.gz OAQOGWHPYWQUMY-VXGBXAGGSA-N 0 3 199.338 2.722 40 0 AFABHN CCCC[C@@H](CC)[C@H](C(C)=O)N(C)C 1693478 342959422 /nfs/dbraw/zinc/95/94/22/342959422.db2.gz OAQOGWHPYWQUMY-NEPJUHHUSA-N 0 3 199.338 2.722 40 0 AFABHN CCCC[C@H](CC)[C@H](C(C)=O)N(C)C 1693479 342959429 /nfs/dbraw/zinc/95/94/29/342959429.db2.gz OAQOGWHPYWQUMY-RYUDHWBXSA-N 0 3 199.338 2.722 40 0 AFABHN CCCC[C@H](CC)[C@@H](C(C)=O)N(C)C 1693477 342959437 /nfs/dbraw/zinc/95/94/37/342959437.db2.gz OAQOGWHPYWQUMY-NWDGAFQWSA-N 0 3 199.338 2.722 40 0 AFABHN CN(C)Cc1ccc2ccccc2c1 4975096 342997459 /nfs/dbraw/zinc/99/74/59/342997459.db2.gz FWTFEDBNZPBAPH-UHFFFAOYSA-N 0 3 185.270 2.901 40 0 AFABHN CC1=NC[C@@H](C)c2ccccc21 5371322 343001490 /nfs/dbraw/zinc/00/14/90/343001490.db2.gz BEGGTDKXWFOTME-MRVPVSSYSA-N 0 3 159.232 2.613 40 0 AFABHN CN1[C@H]2CC[C@@H]1C=C(c1ccccc1)C2 5519454 343004170 /nfs/dbraw/zinc/00/41/70/343004170.db2.gz UXLXGUFVIVPRHL-KGLIPLIRSA-N 0 3 199.297 2.937 40 0 AFABHN CN1CC=C(/C=C/c2ccco2)CC1 5557869 343005081 /nfs/dbraw/zinc/00/50/81/343005081.db2.gz ZNADYNHDERNXRM-SNAWJCMRSA-N 0 3 189.258 2.555 40 0 AFABHN CC1=NC[C@H](C)c2ccccc21 6481433 343014771 /nfs/dbraw/zinc/01/47/71/343014771.db2.gz BEGGTDKXWFOTME-QMMMGPOBSA-N 0 3 159.232 2.613 40 0 AFABHN C[C@H](c1cc2ccccc2[nH]1)N(C)C 6795553 343016493 /nfs/dbraw/zinc/01/64/93/343016493.db2.gz WKERBSNOJYDPHI-SECBINFHSA-N 0 3 188.274 2.791 40 0 in-vitro AFABHN CCCCSC(C)=N 17023706 343045407 /nfs/dbraw/zinc/04/54/07/343045407.db2.gz NWZKYEQHBKIVDM-UHFFFAOYSA-N 0 3 131.244 2.517 40 0 AFABHN CCCCOc1ccccc1CNC 19776960 343060416 /nfs/dbraw/zinc/06/04/16/343060416.db2.gz HFJAVJGMSDJCGF-UHFFFAOYSA-N 0 3 193.290 2.585 40 0 AFABHN CC[C@H](C)Oc1ccccc1[C@H](C)N 20217290 343069383 /nfs/dbraw/zinc/06/93/83/343069383.db2.gz KZORPINZZLFDLH-UWVGGRQHSA-N 0 3 193.290 2.884 40 0 AFABHN CCCCOc1ccccc1[C@@H](C)N 22223409 343081150 /nfs/dbraw/zinc/08/11/50/343081150.db2.gz PSWAAJZLNDGJSN-SNVBAGLBSA-N 0 3 193.290 2.885 40 0 AFABHN CCCCOc1ccccc1[C@H](C)N 22223411 343081484 /nfs/dbraw/zinc/08/14/84/343081484.db2.gz PSWAAJZLNDGJSN-JTQLQIEISA-N 0 3 193.290 2.885 40 0 AFABHN CN1CCC[C@@H]1c1ccc(F)cc1 28104755 343092021 /nfs/dbraw/zinc/09/20/21/343092021.db2.gz QTNQNWWSYCSLGC-LLVKDONJSA-N 0 3 179.238 2.592 40 0 AFABHN CCc1ccc2nc(C)cc(N)c2c1 32099417 343097613 /nfs/dbraw/zinc/09/76/13/343097613.db2.gz JOIAGNLOWNFMRY-UHFFFAOYSA-N 0 3 186.258 2.688 40 0 AFABHN CCc1cccc2c(N)cc(C)nc12 32099443 343097827 /nfs/dbraw/zinc/09/78/27/343097827.db2.gz ULGBQMQLJUEBRY-UHFFFAOYSA-N 0 3 186.258 2.688 40 0 AFABHN Cc1csc(C2(N)CCCCC2)n1 33487396 343105231 /nfs/dbraw/zinc/10/52/31/343105231.db2.gz BLKYVFHZDBEFQD-UHFFFAOYSA-N 0 3 196.319 2.570 40 0 AFABHN CC[C@H](C)Oc1ccccc1CNC 34658383 343124128 /nfs/dbraw/zinc/12/41/28/343124128.db2.gz UHTOFTZCCWSTCL-JTQLQIEISA-N 0 3 193.290 2.583 40 0 AFABHN Cc1cccc2c1OC(C)(C)C[C@@H]2N 36720532 343148275 /nfs/dbraw/zinc/14/82/75/343148275.db2.gz NKIUYQISCYKRFH-JTQLQIEISA-N 0 3 191.274 2.556 40 0 AFABHN CCCCC[C@@H](N)c1ccco1 43607014 343256411 /nfs/dbraw/zinc/25/64/11/343256411.db2.gz SYNIJJMHNCTJAP-SECBINFHSA-N 0 3 167.252 2.860 40 0 AFABHN CCCC[C@@H](N)c1ccc(C)o1 43610061 343256523 /nfs/dbraw/zinc/25/65/23/343256523.db2.gz RLDRFNUDZLBVLG-SECBINFHSA-N 0 3 167.252 2.778 40 0 AFABHN Cc1ccc([C@H](N)CC(C)C)o1 43609806 343256560 /nfs/dbraw/zinc/25/65/60/343256560.db2.gz RAUCTUXBOPXGQG-SECBINFHSA-N 0 3 167.252 2.634 40 0 AFABHN CCCC[C@H](N)c1ccc(C)o1 43610059 343256638 /nfs/dbraw/zinc/25/66/38/343256638.db2.gz RLDRFNUDZLBVLG-VIFPVBQESA-N 0 3 167.252 2.778 40 0 AFABHN Cc1cc(N)c2c(F)ccc(C)c2n1 50870216 343286648 /nfs/dbraw/zinc/28/66/48/343286648.db2.gz WKSQQAASJQGCAL-UHFFFAOYSA-N 0 3 190.221 2.573 40 0 AFABHN CCCc1ccc2c(c1)C(=O)C(C)O2 53331416 343314352 /nfs/dbraw/zinc/31/43/52/343314352.db2.gz AHBYIZOQVKALIA-MRVPVSSYSA-N 0 3 190.242 2.603 40 0 AFABHN CCCCC[C@H](N)c1ccccn1 53816978 343316656 /nfs/dbraw/zinc/31/66/56/343316656.db2.gz DACFVNSCAUUVSC-JTQLQIEISA-N 0 3 178.279 2.662 40 0 AFABHN CCCCC[C@@H](N)c1ccccn1 53816979 343316668 /nfs/dbraw/zinc/31/66/68/343316668.db2.gz DACFVNSCAUUVSC-SNVBAGLBSA-N 0 3 178.279 2.662 40 0 AFABHN CN1CC[C@@H](c2ccccc2Cl)C1 60313472 343353337 /nfs/dbraw/zinc/35/33/37/343353337.db2.gz IQJLAVTULNFDLE-SECBINFHSA-N 0 3 195.693 2.759 40 0 AFABHN CN1CC[C@H](c2ccccc2Cl)C1 60313471 343353412 /nfs/dbraw/zinc/35/34/12/343353412.db2.gz IQJLAVTULNFDLE-VIFPVBQESA-N 0 3 195.693 2.759 40 0 AFABHN Cc1cccc([C@@H]2CCCCN2C)n1 72211091 343563402 /nfs/dbraw/zinc/56/34/02/343563402.db2.gz VCOSGFHROUDCCY-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cccc([C@H]2CCCCN2C)n1 72211092 343563597 /nfs/dbraw/zinc/56/35/97/343563597.db2.gz VCOSGFHROUDCCY-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cccnc1[C@H]1CCCCN1C 72211146 343563765 /nfs/dbraw/zinc/56/37/65/343563765.db2.gz NTZBETHKVIBTLK-LLVKDONJSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cccnc1[C@@H]1CCCCN1C 72211145 343563786 /nfs/dbraw/zinc/56/37/86/343563786.db2.gz NTZBETHKVIBTLK-NSHDSACASA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ccncc1[C@@H]1CCCCN1C 72211409 343564031 /nfs/dbraw/zinc/56/40/31/343564031.db2.gz NGHXUILWDVJHRS-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ccc([C@H]2CCCCN2C)cn1 72211251 343564084 /nfs/dbraw/zinc/56/40/84/343564084.db2.gz NRWNUHAOQOOBHU-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ccnc([C@@H]2CCCCN2C)c1 72211199 343564185 /nfs/dbraw/zinc/56/41/85/343564185.db2.gz HYOZNKATIUIVMV-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cncc([C@@H]2CCCCN2C)c1 72211354 343564217 /nfs/dbraw/zinc/56/42/17/343564217.db2.gz AZEXXNIQKRGAFL-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cnccc1[C@@H]1CCCCN1C 72219527 343564243 /nfs/dbraw/zinc/56/42/43/343564243.db2.gz MXJWFYXCWJHMPH-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cncc([C@H]2CCCCN2C)c1 72211355 343564250 /nfs/dbraw/zinc/56/42/50/343564250.db2.gz AZEXXNIQKRGAFL-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ccncc1[C@H]1CCCCN1C 72211410 343564263 /nfs/dbraw/zinc/56/42/63/343564263.db2.gz NGHXUILWDVJHRS-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ccnc([C@H]2CCCCN2C)c1 72211200 343564290 /nfs/dbraw/zinc/56/42/90/343564290.db2.gz HYOZNKATIUIVMV-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cc([C@H]2CCCCN2C)ccn1 72219472 343564330 /nfs/dbraw/zinc/56/43/30/343564330.db2.gz VLJKVMZTAAIZRN-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ncccc1[C@@H]1CCCCN1C 72211302 343564348 /nfs/dbraw/zinc/56/43/48/343564348.db2.gz DSBTUROGUGWRSB-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cc([C@@H]2CCCCN2C)ccn1 72219471 343564382 /nfs/dbraw/zinc/56/43/82/343564382.db2.gz VLJKVMZTAAIZRN-LBPRGKRZSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1ncccc1[C@H]1CCCCN1C 72211303 343564448 /nfs/dbraw/zinc/56/44/48/343564448.db2.gz DSBTUROGUGWRSB-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN Cc1cnccc1[C@H]1CCCCN1C 72219528 343564821 /nfs/dbraw/zinc/56/48/21/343564821.db2.gz MXJWFYXCWJHMPH-GFCCVEGCSA-N 0 3 190.290 2.547 40 0 AFABHN CN1CCC[C@H]1c1ccsc1 72221674 343565183 /nfs/dbraw/zinc/56/51/83/343565183.db2.gz LBNIHSARRLUJSE-VIFPVBQESA-N 0 3 167.277 2.515 40 0 AFABHN CN1CCC[C@@H]1c1ccsc1 72221673 343565205 /nfs/dbraw/zinc/56/52/05/343565205.db2.gz LBNIHSARRLUJSE-SECBINFHSA-N 0 3 167.277 2.515 40 0 AFABHN CCCCC[C@@H](N)c1cccc(C)n1 82451524 343604289 /nfs/dbraw/zinc/60/42/89/343604289.db2.gz ZOEXBWGTQWIVJN-LLVKDONJSA-N 0 3 192.306 2.970 40 0 AFABHN CCCC[C@@H](N)c1cccc(C)n1 82451508 343604373 /nfs/dbraw/zinc/60/43/73/343604373.db2.gz ILLLXPYLOQKQTH-SNVBAGLBSA-N 0 3 178.279 2.580 40 0 AFABHN CCCC[C@H](N)c1cccc(C)n1 82451506 343604376 /nfs/dbraw/zinc/60/43/76/343604376.db2.gz ILLLXPYLOQKQTH-JTQLQIEISA-N 0 3 178.279 2.580 40 0 AFABHN CCCCCNCc1ccoc1C 85396536 343643201 /nfs/dbraw/zinc/64/32/01/343643201.db2.gz OGOOAXJFBOIEBX-UHFFFAOYSA-N 0 3 181.279 2.868 40 0 AFABHN CC(C)c1nccc2[nH]ccc12 89220497 343673634 /nfs/dbraw/zinc/67/36/34/343673634.db2.gz TVPBQWALLWZLPD-UHFFFAOYSA-N 0 3 160.220 2.686 40 0 AFABHN Cc1ccc(-c2ccc(CN)cn2)cc1 89263244 343674393 /nfs/dbraw/zinc/67/43/93/343674393.db2.gz TUBHMWZGDZGNEZ-UHFFFAOYSA-N 0 3 198.269 2.516 40 0 AFABHN CCCC[C@@H](CC)CN1CCOCC1 90426475 343675609 /nfs/dbraw/zinc/67/56/09/343675609.db2.gz PLDOUZLGXUWKRT-GFCCVEGCSA-N 0 3 199.338 2.535 40 0 AFABHN CCCC[C@H](CC)CN1CCOCC1 90426478 343675629 /nfs/dbraw/zinc/67/56/29/343675629.db2.gz PLDOUZLGXUWKRT-LBPRGKRZSA-N 0 3 199.338 2.535 40 0 AFABHN CCN(CC)Cc1ccccc1OC 135762192 343967505 /nfs/dbraw/zinc/96/75/05/343967505.db2.gz LLMDKIGVNLFLOM-UHFFFAOYSA-N 0 3 193.290 2.537 40 0 AFABHN CCCC1=N[C@@H](C)Cc2[nH]ccc21 223707649 344461755 /nfs/dbraw/zinc/46/17/55/344461755.db2.gz ZRXMMWWBPOJDQZ-QMMMGPOBSA-N 0 3 176.263 2.549 40 0 AFABHN CCCC1=N[C@H](C)Cc2[nH]ccc21 223707706 344462147 /nfs/dbraw/zinc/46/21/47/344462147.db2.gz ZRXMMWWBPOJDQZ-MRVPVSSYSA-N 0 3 176.263 2.549 40 0 AFABHN CCCN1Cc2cc[nH]c2C[C@@H]1CC 223715493 344462356 /nfs/dbraw/zinc/46/23/56/344462356.db2.gz FIPNTUBLFWSNDY-NSHDSACASA-N 0 3 192.306 2.561 40 0 AFABHN CC[C@@H]1Cc2[nH]ccc2CN1C(C)C 223715958 344462406 /nfs/dbraw/zinc/46/24/06/344462406.db2.gz PTVKWQFVVWEOBX-LLVKDONJSA-N 0 3 192.306 2.560 40 0 AFABHN CC(C)[C@@H]1c2cc[nH]c2C[C@@H](C)N1C 223711341 344462446 /nfs/dbraw/zinc/46/24/46/344462446.db2.gz UNUBIPQUHWMMCX-BXKDBHETSA-N 0 3 192.306 2.588 40 0 AFABHN CC[C@@H]1c2cc[nH]c2C[C@@H](C)N1CC 223711672 344462474 /nfs/dbraw/zinc/46/24/74/344462474.db2.gz MWRUNZOOURDZSW-BXKDBHETSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@@H]1Cc2[nH]ccc2[C@@H](CC)N1C 223714385 344462488 /nfs/dbraw/zinc/46/24/88/344462488.db2.gz JOIWYWVSIKQXJA-BXKDBHETSA-N 0 3 192.306 2.732 40 0 AFABHN CCCN1CCc2[nH]ccc2[C@@H]1CC 223710472 344462500 /nfs/dbraw/zinc/46/25/00/344462500.db2.gz FNUBFZCUNKBVRP-LBPRGKRZSA-N 0 3 192.306 2.734 40 0 AFABHN CC[C@H]1Cc2[nH]ccc2CN1C(C)C 223716015 344462511 /nfs/dbraw/zinc/46/25/11/344462511.db2.gz PTVKWQFVVWEOBX-NSHDSACASA-N 0 3 192.306 2.560 40 0 AFABHN CCc1cc2[nH]ccc2c(CC)n1 223717059 344462546 /nfs/dbraw/zinc/46/25/46/344462546.db2.gz KVVQRQKQXHOSQF-UHFFFAOYSA-N 0 3 174.247 2.688 40 0 AFABHN Cc1cc2[nH]ccc2c(C(C)C)n1 223716906 344462569 /nfs/dbraw/zinc/46/25/69/344462569.db2.gz VXLLJSWIWJYFTL-UHFFFAOYSA-N 0 3 174.247 2.995 40 0 AFABHN CCCN1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223712108 344462747 /nfs/dbraw/zinc/46/27/47/344462747.db2.gz APZWDDCYNSTPGO-UWVGGRQHSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@H]1Cc2[nH]ccc2[C@@H](C)N1CC 223715018 344462768 /nfs/dbraw/zinc/46/27/68/344462768.db2.gz ONRKVGRMXWECIJ-ZJUUUORDSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@H]1c2cc[nH]c2C[C@@H](C)N1CC 223711730 344462779 /nfs/dbraw/zinc/46/27/79/344462779.db2.gz MWRUNZOOURDZSW-SKDRFNHKSA-N 0 3 192.306 2.732 40 0 AFABHN CC(C)[C@H]1c2cc[nH]c2C[C@@H](C)N1C 223711399 344462859 /nfs/dbraw/zinc/46/28/59/344462859.db2.gz UNUBIPQUHWMMCX-SKDRFNHKSA-N 0 3 192.306 2.588 40 0 AFABHN CC(C)N1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223712505 344462866 /nfs/dbraw/zinc/46/28/66/344462866.db2.gz BUAZYQJMPACLRH-UWVGGRQHSA-N 0 3 192.306 2.731 40 0 AFABHN C[C@@H](N)c1cccc(C(F)F)c1F 238430150 344806507 /nfs/dbraw/zinc/80/65/07/344806507.db2.gz QDCZKSVDMXYQHR-RXMQYKEDSA-N 0 3 189.180 2.783 40 0 AFABHN C[C@@H]1CC[C@@H]1CNc1ccncc1 256050180 344937589 /nfs/dbraw/zinc/93/75/89/344937589.db2.gz DBKCYQBASZPIDV-NXEZZACHSA-N 0 3 176.263 2.540 40 0 AFABHN C[C@H]1CC[C@H]1CNc1ccncc1 256050181 344937723 /nfs/dbraw/zinc/93/77/23/344937723.db2.gz DBKCYQBASZPIDV-UWVGGRQHSA-N 0 3 176.263 2.540 40 0 AFABHN C[C@@H]1CC[C@H]1CNc1ccncc1 256050183 344937772 /nfs/dbraw/zinc/93/77/72/344937772.db2.gz DBKCYQBASZPIDV-ZJUUUORDSA-N 0 3 176.263 2.540 40 0 AFABHN C[C@H]1CC[C@@H]1CNc1ccncc1 256050182 344937817 /nfs/dbraw/zinc/93/78/17/344937817.db2.gz DBKCYQBASZPIDV-VHSXEESVSA-N 0 3 176.263 2.540 40 0 AFABHN CCSCN1CCCC[C@@H]1C 1569377 351287673 /nfs/dbraw/zinc/28/76/73/351287673.db2.gz FOLYMGUTOVTXIG-VIFPVBQESA-N 0 3 173.325 2.571 40 0 AFABHN C[C@@H](c1cc2ccccc2[nH]1)N(C)C 2387159 351307264 /nfs/dbraw/zinc/30/72/64/351307264.db2.gz WKERBSNOJYDPHI-VIFPVBQESA-N 0 3 188.274 2.791 40 0 in-vitro AFABHN CCSCN1CCCC[C@H]1C 4901276 351335216 /nfs/dbraw/zinc/33/52/16/351335216.db2.gz FOLYMGUTOVTXIG-SECBINFHSA-N 0 3 173.325 2.571 40 0 AFABHN c1cc(NCC2CCCC2)ccn1 8699354 351357179 /nfs/dbraw/zinc/35/71/79/351357179.db2.gz PSAOTTFAQFPUHW-UHFFFAOYSA-N 0 3 176.263 2.684 40 0 AFABHN CC[C@@H](C)Oc1ccccc1[C@H](C)N 20217289 351402649 /nfs/dbraw/zinc/40/26/49/351402649.db2.gz KZORPINZZLFDLH-ZJUUUORDSA-N 0 3 193.290 2.884 40 0 AFABHN CC[C@@H](C)Oc1ccccc1[C@@H](C)N 20217287 351402708 /nfs/dbraw/zinc/40/27/08/351402708.db2.gz KZORPINZZLFDLH-NXEZZACHSA-N 0 3 193.290 2.884 40 0 AFABHN CC(C)COc1ccccc1[C@@H](C)N 22220431 351413209 /nfs/dbraw/zinc/41/32/09/351413209.db2.gz ZZDNJHCEKZHJPI-SNVBAGLBSA-N 0 3 193.290 2.741 40 0 AFABHN CC(C)COc1ccccc1[C@H](C)N 22220433 351413237 /nfs/dbraw/zinc/41/32/37/351413237.db2.gz ZZDNJHCEKZHJPI-JTQLQIEISA-N 0 3 193.290 2.741 40 0 AFABHN CC(C)CN1Cc2ccccc2C1 26806093 351418993 /nfs/dbraw/zinc/41/89/93/351418993.db2.gz QQZVJGWDNKGWMI-UHFFFAOYSA-N 0 3 175.275 2.658 40 0 AFABHN CC[C@@H](C)Oc1ccccc1CNC 34658381 351444391 /nfs/dbraw/zinc/44/43/91/351444391.db2.gz UHTOFTZCCWSTCL-SNVBAGLBSA-N 0 3 193.290 2.583 40 0 AFABHN c1csc(CNc2ccncc2)c1 36667102 351457574 /nfs/dbraw/zinc/45/75/74/351457574.db2.gz SOZDTZAUTVAQTQ-UHFFFAOYSA-N 0 3 190.271 2.755 40 0 AFABHN CC(C)CC[C@H](N)c1ccco1 43606970 351532384 /nfs/dbraw/zinc/53/23/84/351532384.db2.gz NOXRLHVCXCEXIO-VIFPVBQESA-N 0 3 167.252 2.716 40 0 AFABHN CC(C)CC[C@@H](N)c1ccco1 43606973 351532519 /nfs/dbraw/zinc/53/25/19/351532519.db2.gz NOXRLHVCXCEXIO-SECBINFHSA-N 0 3 167.252 2.716 40 0 AFABHN CC(C)CC[C@H](N)c1ccccn1 53816976 351569715 /nfs/dbraw/zinc/56/97/15/351569715.db2.gz BZZQYVQIBDLQPO-JTQLQIEISA-N 0 3 178.279 2.518 40 0 AFABHN CC(C)CC[C@@H](N)c1ccccn1 53816977 351570352 /nfs/dbraw/zinc/57/03/52/351570352.db2.gz BZZQYVQIBDLQPO-SNVBAGLBSA-N 0 3 178.279 2.518 40 0 AFABHN c1cc2cc(C3=NCCC3)ccc2[nH]1 72221715 351616724 /nfs/dbraw/zinc/61/67/24/351616724.db2.gz FZLHUCUIZNIIOP-UHFFFAOYSA-N 0 3 184.242 2.751 40 0 AFABHN c1ccc(NC2=NCCCC2)cc1 83823517 351647738 /nfs/dbraw/zinc/64/77/38/351647738.db2.gz ZMODINMNEGHYBW-UHFFFAOYSA-N 0 3 174.247 2.681 40 0 AFABHN CC(C)c1cc(C(C)C)c(CN)cn1 225816613 351800784 /nfs/dbraw/zinc/80/07/84/351800784.db2.gz MMCMOVRYSULUMG-UHFFFAOYSA-N 0 3 192.306 2.787 40 0 AFABHN CC[C@H]1Cc2[nH]ccc2[C@H](CC)N1C 260825865 351886629 /nfs/dbraw/zinc/88/66/29/351886629.db2.gz JOIWYWVSIKQXJA-CABZTGNLSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@H]1c2cc[nH]c2C[C@H](C)N1CC 260825893 351886722 /nfs/dbraw/zinc/88/67/22/351886722.db2.gz MWRUNZOOURDZSW-CABZTGNLSA-N 0 3 192.306 2.732 40 0 AFABHN CC(C)N1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825774 351886739 /nfs/dbraw/zinc/88/67/39/351886739.db2.gz BUAZYQJMPACLRH-ZJUUUORDSA-N 0 3 192.306 2.731 40 0 AFABHN CC(C)N1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825767 351886759 /nfs/dbraw/zinc/88/67/59/351886759.db2.gz BUAZYQJMPACLRH-NXEZZACHSA-N 0 3 192.306 2.731 40 0 AFABHN CCCN1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825733 351886789 /nfs/dbraw/zinc/88/67/89/351886789.db2.gz APZWDDCYNSTPGO-VHSXEESVSA-N 0 3 192.306 2.732 40 0 AFABHN CCCN1Cc2cc[nH]c2C[C@H]1CC 260825809 351886808 /nfs/dbraw/zinc/88/68/08/351886808.db2.gz FIPNTUBLFWSNDY-LLVKDONJSA-N 0 3 192.306 2.561 40 0 AFABHN CCN1CCc2[nH]ccc2[C@H]1C(C)C 260825903 351886816 /nfs/dbraw/zinc/88/68/16/351886816.db2.gz QCGGDCVQQJPXCE-GFCCVEGCSA-N 0 3 192.306 2.590 40 0 AFABHN CCCN1CCc2[nH]ccc2[C@H]1CC 260825824 351886832 /nfs/dbraw/zinc/88/68/32/351886832.db2.gz FNUBFZCUNKBVRP-GFCCVEGCSA-N 0 3 192.306 2.734 40 0 AFABHN CC(C)[C@@H]1c2cc[nH]c2C[C@H](C)N1C 260825924 351886851 /nfs/dbraw/zinc/88/68/51/351886851.db2.gz UNUBIPQUHWMMCX-JOYOIKCWSA-N 0 3 192.306 2.588 40 0 AFABHN CCC[C@@H]1c2cc[nH]c2C[C@H](C)N1C 260825829 351886857 /nfs/dbraw/zinc/88/68/57/351886857.db2.gz FPZJRYOFJIOFTI-JOYOIKCWSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@H]1Cc2[nH]ccc2[C@H](C)N1CC 260825898 351886871 /nfs/dbraw/zinc/88/68/71/351886871.db2.gz ONRKVGRMXWECIJ-UWVGGRQHSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@@H]1Cc2[nH]ccc2[C@H](C)N1CC 260825899 351886910 /nfs/dbraw/zinc/88/69/10/351886910.db2.gz ONRKVGRMXWECIJ-VHSXEESVSA-N 0 3 192.306 2.732 40 0 AFABHN CCC[C@H]1c2cc[nH]c2C[C@H](C)N1C 260825826 351886934 /nfs/dbraw/zinc/88/69/34/351886934.db2.gz FPZJRYOFJIOFTI-CABZTGNLSA-N 0 3 192.306 2.732 40 0 AFABHN CCCN1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825737 351886939 /nfs/dbraw/zinc/88/69/39/351886939.db2.gz APZWDDCYNSTPGO-ZJUUUORDSA-N 0 3 192.306 2.732 40 0 AFABHN CCCN1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825726 351886994 /nfs/dbraw/zinc/88/69/94/351886994.db2.gz APZWDDCYNSTPGO-NXEZZACHSA-N 0 3 192.306 2.732 40 0 AFABHN CC(C)N1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825771 351887002 /nfs/dbraw/zinc/88/70/02/351887002.db2.gz BUAZYQJMPACLRH-VHSXEESVSA-N 0 3 192.306 2.731 40 0 AFABHN CC[C@H]1c2cc[nH]c2C[C@@H](CC)N1C 260825866 351887009 /nfs/dbraw/zinc/88/70/09/351887009.db2.gz JOIWYWVSIKQXJA-SKDRFNHKSA-N 0 3 192.306 2.732 40 0 AFABHN CC[C@@H]1c2cc[nH]c2C[C@H](C)N1CC 260825894 351887029 /nfs/dbraw/zinc/88/70/29/351887029.db2.gz MWRUNZOOURDZSW-JOYOIKCWSA-N 0 3 192.306 2.732 40 0 AFABHN CC(C)[C@H]1c2cc[nH]c2C[C@H](C)N1C 260825922 351887034 /nfs/dbraw/zinc/88/70/34/351887034.db2.gz UNUBIPQUHWMMCX-CABZTGNLSA-N 0 3 192.306 2.588 40 0 AFABHN Cc1ccc(Cl)c(CN)c1Cl 228955122 524699607 /nfs/dbraw/zinc/69/96/07/524699607.db2.gz KRUVCPPCUZCAJV-UHFFFAOYSA-N 0 3 190.073 2.761 40 0 AFABHN C1=CN2CC[C@@H]1[C@H](c1ccccc1)C2 7991651 526493957 /nfs/dbraw/zinc/49/39/57/526493957.db2.gz XXXSCUCFBYKATL-OLZOCXBDSA-N 0 3 185.270 2.619 40 0 AFABHN