smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1[nH+]c2ccccc2n1CC 572608 342941269 /nfs/dbraw/zinc/94/12/69/342941269.db2.gz IGBHTEKXXXSNSX-UHFFFAOYSA-N 1 2 174.247 2.619 40 0 AFABLO Cc1cc(-c2ccccc2)c[nH+]c1N 6070170 343012401 /nfs/dbraw/zinc/01/24/01/343012401.db2.gz WVUDWMVFKOHVGR-UHFFFAOYSA-N 1 2 184.242 2.639 40 0 AFABLO Cc1[nH+]c2cccc(Cl)c2n1C 39269365 343209505 /nfs/dbraw/zinc/20/95/05/343209505.db2.gz YELUSMFLNGPGAU-UHFFFAOYSA-N 1 2 180.638 2.535 40 0 AFABLO Cc1cc(Cl)cc2c1[nH+]cn2C 73634214 343571147 /nfs/dbraw/zinc/57/11/47/343571147.db2.gz VBXKYYSZNIPGDW-UHFFFAOYSA-N 1 2 180.638 2.535 40 0 AFABLO CCC[NH2+]c1ccc(O)c(C)c1 86492565 343652014 /nfs/dbraw/zinc/65/20/14/343652014.db2.gz NDMMBFGPWGYQMG-UHFFFAOYSA-N 1 2 165.236 2.523 40 0 AFABLO C(=C\c1[nH]cc[nH+]1)\c1ccccc1 5544362 166047599 /nfs/dbraw/zinc/04/75/99/166047599.db2.gz OPHSKKPSEMOQLM-SREVYHEPSA-N 1 2 170.215 2.580 40 0 AFABLO C=Cc1ccc(N(CC)CC)[nH+]c1 72225268 166222559 /nfs/dbraw/zinc/22/25/59/166222559.db2.gz ZEJAHZQFWNDMEM-UHFFFAOYSA-N 1 2 176.263 2.571 40 0 AFABLO C=Cc1ccc(NC(C)(C)C)[nH+]c1 72225841 166223302 /nfs/dbraw/zinc/22/33/02/166223302.db2.gz KBXAXHFOIBHIOI-UHFFFAOYSA-N 1 2 176.263 2.935 40 0 AFABLO C=Cc1ccc(NC(C)C)[nH+]c1 72225075 166223441 /nfs/dbraw/zinc/22/34/41/166223441.db2.gz MUOCWJAHCGOHEO-UHFFFAOYSA-N 1 2 162.236 2.545 40 0 AFABLO C=Cc1ccc(NCCC)[nH+]c1 72225229 166223449 /nfs/dbraw/zinc/22/34/49/166223449.db2.gz YLBHOADKBNSKTP-UHFFFAOYSA-N 1 2 162.236 2.547 40 0 AFABLO C=Cc1c[nH+]c(NCCC)c(C)c1 72222183 166223675 /nfs/dbraw/zinc/22/36/75/166223675.db2.gz MKVRIGQPGSASNW-UHFFFAOYSA-N 1 2 176.263 2.855 40 0 AFABLO C=Cc1c[nH+]c(NC(C)C)c(C)c1 72221976 166224087 /nfs/dbraw/zinc/22/40/87/166224087.db2.gz UXCHXSSBFXSJOY-UHFFFAOYSA-N 1 2 176.263 2.853 40 0 AFABLO C=Cc1c[nH+]c(N(CC)CC)c(C)c1 72222234 166224618 /nfs/dbraw/zinc/22/46/18/166224618.db2.gz JTDIXPXMFAGNRN-UHFFFAOYSA-N 1 2 190.290 2.879 40 0 AFABLO C=Cc1c[nH+]c(N2CCCC2)c(C)c1 72222446 166224678 /nfs/dbraw/zinc/22/46/78/166224678.db2.gz JLLWPTQBZVFROU-UHFFFAOYSA-N 1 2 188.274 2.633 40 0 AFABLO C=Cc1c[nH+]c(NC2CC2)c(C)c1 72222778 166224832 /nfs/dbraw/zinc/22/48/32/166224832.db2.gz ZYDBUNOLWNXEMM-UHFFFAOYSA-N 1 2 174.247 2.607 40 0 AFABLO CC(C)(C)C[NH2+]c1ccc(O)cc1 41051360 166353143 /nfs/dbraw/zinc/35/31/43/166353143.db2.gz OXDFLBKMGMRBNA-UHFFFAOYSA-N 1 2 179.263 2.850 40 0 AFABLO CC(C)(C)[N@@H+]1C[C@H]1c1ccccc1 1667849 166358945 /nfs/dbraw/zinc/35/89/45/166358945.db2.gz MVWNEMYDQHKAFY-AMGKYWFPSA-N 1 2 175.275 2.842 40 0 AFABLO CC(C)(C)[N@H+]1C[C@H]1c1ccccc1 1667849 166358946 /nfs/dbraw/zinc/35/89/46/166358946.db2.gz MVWNEMYDQHKAFY-AMGKYWFPSA-N 1 2 175.275 2.842 40 0 AFABLO CC(C)(C)[N@@H+]1C[C@@H]1c1ccccc1 4775903 166359080 /nfs/dbraw/zinc/35/90/80/166359080.db2.gz MVWNEMYDQHKAFY-JTDNENJMSA-N 1 2 175.275 2.842 40 0 AFABLO CC(C)(C)[N@H+]1C[C@@H]1c1ccccc1 4775903 166359081 /nfs/dbraw/zinc/35/90/81/166359081.db2.gz MVWNEMYDQHKAFY-JTDNENJMSA-N 1 2 175.275 2.842 40 0 AFABLO CC(C)(C)c1ccc2[nH]c[nH+]c2c1 59849044 166387664 /nfs/dbraw/zinc/38/76/64/166387664.db2.gz DWAWUJTUMDEWBR-UHFFFAOYSA-N 1 2 174.247 2.860 40 0 AFABLO CC(C)c1nc(NC2CCC2)cc[nH+]1 306472070 166641712 /nfs/dbraw/zinc/64/17/12/166641712.db2.gz SNGQOIUONVTINR-UHFFFAOYSA-N 1 2 191.278 2.564 40 0 AFABLO CCC[NH2+]c1ccc(OC)cc1OC 19903467 167004763 /nfs/dbraw/zinc/00/47/63/167004763.db2.gz PKAXCMCIRFDMCK-UHFFFAOYSA-N 1 2 195.262 2.526 40 0 AFABLO CCC[NH2+]c1ccc(OCC)cc1 19902388 167006674 /nfs/dbraw/zinc/00/66/74/167006674.db2.gz GMAIHKHIESPMCL-UHFFFAOYSA-N 1 2 179.263 2.907 40 0 AFABLO CCC[NH2+]c1ccc(OC)cc1 19964875 167006812 /nfs/dbraw/zinc/00/68/12/167006812.db2.gz VWHRAMREUFUBHS-UHFFFAOYSA-N 1 2 165.236 2.517 40 0 AFABLO CCCc1cccc(CCC)[nH+]1 95891363 167107386 /nfs/dbraw/zinc/10/73/86/167107386.db2.gz GVSNZBKVNVRUDM-UHFFFAOYSA-N 1 2 163.264 2.987 40 0 AFABLO CCCc1[nH]c2c(C)cccc2[nH+]1 70285681 167112878 /nfs/dbraw/zinc/11/28/78/167112878.db2.gz KKECAJNLCGRKJL-UHFFFAOYSA-N 1 2 174.247 2.824 40 0 AFABLO CCCc1[nH]c2cccc(C)c2[nH+]1 70285681 167112881 /nfs/dbraw/zinc/11/28/81/167112881.db2.gz KKECAJNLCGRKJL-UHFFFAOYSA-N 1 2 174.247 2.824 40 0 AFABLO CCCc1[nH]c2ccc(C)cc2[nH+]1 513934 167113182 /nfs/dbraw/zinc/11/31/82/167113182.db2.gz RCVFZYIDHRLOHX-UHFFFAOYSA-N 1 2 174.247 2.824 40 0 AFABLO CCCc1[nH]c2cc(C)ccc2[nH+]1 513934 167113185 /nfs/dbraw/zinc/11/31/85/167113185.db2.gz RCVFZYIDHRLOHX-UHFFFAOYSA-N 1 2 174.247 2.824 40 0 AFABLO CCCn1c(C)[nH+]c2ccccc21 306031 167119181 /nfs/dbraw/zinc/11/91/81/167119181.db2.gz OBOYYFMVZPXZNQ-UHFFFAOYSA-N 1 2 174.247 2.755 40 0 AFABLO CC[NH+](CC)Cc1ccc(S)cc1 95739503 167168887 /nfs/dbraw/zinc/16/88/87/167168887.db2.gz QUIBAGYBGLIRMF-UHFFFAOYSA-N 1 2 195.331 2.817 40 0 AFABLO CC[NH+](CC)Cc1cccc(S)c1 95739504 167169203 /nfs/dbraw/zinc/16/92/03/167169203.db2.gz POWMNAPPTCFFAE-UHFFFAOYSA-N 1 2 195.331 2.817 40 0 AFABLO CC[N@@H+]1OC(C)(C)[C@H]2CC[C@@H](C)C[C@H]21 1681662 167230343 /nfs/dbraw/zinc/23/03/43/167230343.db2.gz OVLKBJBVASLXKU-OUAUKWLOSA-N 1 2 197.322 2.837 40 0 AFABLO CC[N@H+]1OC(C)(C)[C@H]2CC[C@@H](C)C[C@H]21 1681662 167230346 /nfs/dbraw/zinc/23/03/46/167230346.db2.gz OVLKBJBVASLXKU-OUAUKWLOSA-N 1 2 197.322 2.837 40 0 AFABLO CC[N@@H+]1OC(C)(C)[C@H]2CC[C@@H](C)C[C@@H]21 4720778 167230947 /nfs/dbraw/zinc/23/09/47/167230947.db2.gz OVLKBJBVASLXKU-VWYCJHECSA-N 1 2 197.322 2.837 40 0 AFABLO CC[N@H+]1OC(C)(C)[C@H]2CC[C@@H](C)C[C@@H]21 4720778 167230952 /nfs/dbraw/zinc/23/09/52/167230952.db2.gz OVLKBJBVASLXKU-VWYCJHECSA-N 1 2 197.322 2.837 40 0 AFABLO CCNc1ccc([NH+]2CCCC2)cc1 35036709 167308546 /nfs/dbraw/zinc/30/85/46/167308546.db2.gz SROUXCPAAKMUTO-UHFFFAOYSA-N 1 2 190.290 2.719 40 0 AFABLO CC[NH2+]c1ccc(N2CCCC2)cc1 35036709 167308548 /nfs/dbraw/zinc/30/85/48/167308548.db2.gz SROUXCPAAKMUTO-UHFFFAOYSA-N 1 2 190.290 2.719 40 0 AFABLO CCOC(=[NH2+])Cc1cccc(Cl)c1 37928018 167316602 /nfs/dbraw/zinc/31/66/02/167316602.db2.gz CIQYNTXIPUFCSL-UHFFFAOYSA-N 1 2 197.665 2.896 40 0 AFABLO CCOC(=[NH2+])Cc1ccccc1Cl 39201089 167317347 /nfs/dbraw/zinc/31/73/47/167317347.db2.gz GJRZHSBAHORGNP-UHFFFAOYSA-N 1 2 197.665 2.896 40 0 AFABLO CCOC(=[NH2+])Cc1ccc(Cl)cc1 37927997 167318898 /nfs/dbraw/zinc/31/88/98/167318898.db2.gz CMMSMFVODYYFLP-UHFFFAOYSA-N 1 2 197.665 2.896 40 0 AFABLO CNc1ccc(-c2ccccc2)c[nH+]1 34128353 168064955 /nfs/dbraw/zinc/06/49/55/168064955.db2.gz UJEVQEHGLVOPMN-UHFFFAOYSA-N 1 2 184.242 2.790 40 0 AFABLO COc1ccc2c(c1)[C@H](C)CC[NH2+]2 82398205 168262652 /nfs/dbraw/zinc/26/26/52/168262652.db2.gz WSXJCQQQJYCHBR-MRVPVSSYSA-N 1 2 177.247 2.614 40 0 AFABLO COc1ccc2c(c1)[C@@H](C)CC[NH2+]2 82398206 168263946 /nfs/dbraw/zinc/26/39/46/168263946.db2.gz WSXJCQQQJYCHBR-QMMMGPOBSA-N 1 2 177.247 2.614 40 0 AFABLO COc1ccc2cc(C)[nH+]cc2c1 13208604 168265399 /nfs/dbraw/zinc/26/53/99/168265399.db2.gz UIBRIYQVQCXESP-UHFFFAOYSA-N 1 2 173.215 2.552 40 0 AFABLO COc1ccc2cc[nH+]c(C)c2c1 34770548 168266409 /nfs/dbraw/zinc/26/64/09/168266409.db2.gz TWFJNUYBPIJQJR-UHFFFAOYSA-N 1 2 173.215 2.552 40 0 AFABLO CSCn1c(C)[nH+]c2ccccc21 205770 168306815 /nfs/dbraw/zinc/30/68/15/168306815.db2.gz HIAJLTYZTNUSHM-UHFFFAOYSA-N 1 2 192.287 2.665 40 0 AFABLO C[C@@H]([NH2+]CC(F)F)c1ccccc1 37755670 168378222 /nfs/dbraw/zinc/37/82/22/168378222.db2.gz IIPIVZNYAXXXBN-MRVPVSSYSA-N 1 2 185.217 2.602 40 0 AFABLO Cc1cc(SC(C)(C)C)c[nH+]c1N 72222054 168778577 /nfs/dbraw/zinc/77/85/77/168778577.db2.gz LJWIDQCHZJYOJR-UHFFFAOYSA-N 1 2 196.319 2.863 40 0 AFABLO Cc1ccc(-c2ccccc2)[nH+]c1N 306823520 168793224 /nfs/dbraw/zinc/79/32/24/168793224.db2.gz UAWAGABURDITAY-UHFFFAOYSA-N 1 2 184.242 2.639 40 0 AFABLO Cc1ccc(-c2[nH]cc[nH+]2)cc1C 39133256 168795298 /nfs/dbraw/zinc/79/52/98/168795298.db2.gz IYIMOTMFUSYFKK-UHFFFAOYSA-N 1 2 172.231 2.694 40 0 AFABLO Clc1cccc2[nH+]c3n(c12)CCC3 95922854 169024308 /nfs/dbraw/zinc/02/43/08/169024308.db2.gz AFXTXHXVWCURSO-UHFFFAOYSA-N 1 2 192.649 2.636 40 0 AFABLO Clc1cccc(-c2[nH]cc[nH+]2)c1 13283574 169024771 /nfs/dbraw/zinc/02/47/71/169024771.db2.gz GDVLOWGEPXGATB-UHFFFAOYSA-N 1 2 178.622 2.730 40 0 AFABLO Clc1cccc2c1CCC[NH+]=C2 96511320 169025060 /nfs/dbraw/zinc/02/50/60/169025060.db2.gz APSZRAGEOJIHJB-UHFFFAOYSA-N 1 2 179.650 2.705 40 0 AFABLO Clc1ccccc1-c1c[nH]c[nH+]1 34087575 169025106 /nfs/dbraw/zinc/02/51/06/169025106.db2.gz KQIZKGZJGJPHRG-UHFFFAOYSA-N 1 2 178.622 2.730 40 0 AFABLO Clc1cccc(-c2c[nH]c[nH+]2)c1 39132756 169025386 /nfs/dbraw/zinc/02/53/86/169025386.db2.gz YAJYVAFOVNSPBQ-UHFFFAOYSA-N 1 2 178.622 2.730 40 0 AFABLO Clc1ccccc1-c1[nH]cc[nH+]1 39255674 169025797 /nfs/dbraw/zinc/02/57/97/169025797.db2.gz QQXNMKDSMIXHGI-UHFFFAOYSA-N 1 2 178.622 2.730 40 0 AFABLO [NH3+]C/C(=C\F)CCc1ccc(F)cc1 34095878 169168198 /nfs/dbraw/zinc/16/81/98/169168198.db2.gz VXLBSYHAEKDUSU-YFHOEESVSA-N 1 2 197.228 2.570 40 0 AFABLO N[NH2+][C@@H]1CCCC[C@@H]1C1CCCCC1 104537250 169237308 /nfs/dbraw/zinc/23/73/08/169237308.db2.gz MCENMTOBWFFEIS-VXGBXAGGSA-N 1 2 196.338 2.589 40 0 AFABLO N[NH2+][C@H]1CCCC[C@H]1C1CCCCC1 104537232 169237792 /nfs/dbraw/zinc/23/77/92/169237792.db2.gz MCENMTOBWFFEIS-RYUDHWBXSA-N 1 2 196.338 2.589 40 0 AFABLO N[NH2+][C@@H]1CCCC[C@H]1C1CCCCC1 104537245 169237849 /nfs/dbraw/zinc/23/78/49/169237849.db2.gz MCENMTOBWFFEIS-NWDGAFQWSA-N 1 2 196.338 2.589 40 0 AFABLO N[NH2+][C@H]1CCCC[C@@H]1C1CCCCC1 104537238 169238042 /nfs/dbraw/zinc/23/80/42/169238042.db2.gz MCENMTOBWFFEIS-NEPJUHHUSA-N 1 2 196.338 2.589 40 0 AFABLO Nc1cc2cc(Cl)cc(F)c2c[nH+]1 199564482 169289392 /nfs/dbraw/zinc/28/93/92/169289392.db2.gz GQCAAPHLISGXTL-UHFFFAOYSA-N 1 2 196.612 2.610 40 0 AFABLO CCCCc1cc(C)cc[nH+]1 1675433 171000569 /nfs/dbraw/zinc/00/05/69/171000569.db2.gz UCAKJZWZXQHUMY-UHFFFAOYSA-N 1 2 149.237 2.733 40 0 AFABLO CCCCc1ccc(C)[nH+]c1 13232634 171026601 /nfs/dbraw/zinc/02/66/01/171026601.db2.gz GSYSNSTWMPZEQK-UHFFFAOYSA-N 1 2 149.237 2.733 40 0 AFABLO Sc1ccc(C[NH+]2CCCC2)cc1 45206631 171092055 /nfs/dbraw/zinc/09/20/55/171092055.db2.gz HBWNWYRDZSGCLP-UHFFFAOYSA-N 1 2 193.315 2.571 40 0 AFABLO Sc1cccc(C[NH+]2CCCC2)c1 45206630 171092241 /nfs/dbraw/zinc/09/22/41/171092241.db2.gz QDVOYNRATMOAIT-UHFFFAOYSA-N 1 2 193.315 2.571 40 0 AFABLO COc1ccccc1C1=[NH+]CCCC1 72221472 171109880 /nfs/dbraw/zinc/10/98/80/171109880.db2.gz AZWOJUZDSBMEOC-UHFFFAOYSA-N 1 2 189.258 2.668 40 0 AFABLO c1cc(C2=[NH+]CCCC2)cs1 72221687 171110370 /nfs/dbraw/zinc/11/03/70/171110370.db2.gz JTXQHSQCZLIWCQ-UHFFFAOYSA-N 1 2 165.261 2.721 40 0 AFABLO C[NH2+]c1ccc(N2CCCC2)c(C)c1 219321570 171182044 /nfs/dbraw/zinc/18/20/44/171182044.db2.gz FWDBFQZKLNLSHU-UHFFFAOYSA-N 1 2 190.290 2.637 40 0 AFABLO CC(C)c1[nH+]c2ccccc2n1C 572602 342941238 /nfs/dbraw/zinc/94/12/38/342941238.db2.gz INVBVHACQOSOHS-UHFFFAOYSA-N 1 2 174.247 2.697 40 0 in-vitro AFABLO Cc1[nH+]c2ccccc2n1C(C)C 1473036 342945784 /nfs/dbraw/zinc/94/57/84/342945784.db2.gz RDHYPBIGZLJIDR-UHFFFAOYSA-N 1 2 174.247 2.926 40 0 AFABLO CCCC[NH2+]c1ccc(O)cc1 1596279 342950433 /nfs/dbraw/zinc/95/04/33/342950433.db2.gz VAMBUGIXOVLJEA-UHFFFAOYSA-N 1 2 165.236 2.604 40 0 AFABLO Cc1cc(C)c2ccc(C)c(N)c2[nH+]1 1651952 342954532 /nfs/dbraw/zinc/95/45/32/342954532.db2.gz FQIYIYFVUCQVBK-UHFFFAOYSA-N 1 2 186.258 2.742 40 0 AFABLO Cc1cc(Nc2ccccc2)nc(C)[nH+]1 1688618 342958697 /nfs/dbraw/zinc/95/86/97/342958697.db2.gz VBKXEVSEHVFGHG-UHFFFAOYSA-N 1 2 199.257 2.837 40 0 AFABLO Cc1cc(O)c(C(C)C)cc1[NH+](C)C 1724835 342962466 /nfs/dbraw/zinc/96/24/66/342962466.db2.gz APGHVEFQUFCLPP-UHFFFAOYSA-N 1 2 193.290 2.890 40 0 AFABLO Cc1cc([NH+](C)C)c(C(C)C)cc1O 1724834 342962509 /nfs/dbraw/zinc/96/25/09/342962509.db2.gz RNXQBFQNZFLHSJ-UHFFFAOYSA-N 1 2 193.290 2.890 40 0 AFABLO Cc1ccc(C(C)C)[nH+]c1 1733937 342962954 /nfs/dbraw/zinc/96/29/54/342962954.db2.gz VXTGRTCJPGCZEY-UHFFFAOYSA-N 1 2 135.210 2.513 40 0 AFABLO Cc1[nH]c(-c2ccccc2)c(C)[nH+]1 5401506 343002208 /nfs/dbraw/zinc/00/22/08/343002208.db2.gz LHKCCUVBNACJKH-UHFFFAOYSA-N 1 2 172.231 2.694 40 0 AFABLO Cc1c[nH+]c(C)c2ccccc12 11535650 343022566 /nfs/dbraw/zinc/02/25/66/343022566.db2.gz VDVQWFVNDPGUOH-UHFFFAOYSA-N 1 2 157.216 2.852 40 0 AFABLO Cc1[nH+]ccc2c1[nH]c1cc(N)ccc12 15894716 343043122 /nfs/dbraw/zinc/04/31/22/343043122.db2.gz JKBXSJXXPLSDKW-UHFFFAOYSA-N 1 2 197.241 2.607 40 0 AFABLO CCc1cccc2cc(C)c(N)[nH+]c12 19721730 343058672 /nfs/dbraw/zinc/05/86/72/343058672.db2.gz FHXDPYQDWKPWSA-UHFFFAOYSA-N 1 2 186.258 2.688 40 0 AFABLO CCc1ccc2[nH+]c(N)c(C)cc2c1 19721732 343058694 /nfs/dbraw/zinc/05/86/94/343058694.db2.gz COPGYNHTOKQERN-UHFFFAOYSA-N 1 2 186.258 2.688 40 0 AFABLO CC(C)c1cc2ccccc2[nH+]c1N 19721737 343058822 /nfs/dbraw/zinc/05/88/22/343058822.db2.gz LCQFQPAVZHDKIG-UHFFFAOYSA-N 1 2 186.258 2.940 40 0 AFABLO C[N@H+](c1ccc(O)cc1)C(C)(C)C 19801610 343060925 /nfs/dbraw/zinc/06/09/25/343060925.db2.gz ZWDPPLSQHNZIMZ-UHFFFAOYSA-N 1 2 179.263 2.627 40 0 AFABLO C[N@@H+](c1ccc(O)cc1)C(C)(C)C 19801610 343060927 /nfs/dbraw/zinc/06/09/27/343060927.db2.gz ZWDPPLSQHNZIMZ-UHFFFAOYSA-N 1 2 179.263 2.627 40 0 AFABLO C[C@H]1CCCc2[nH+]cccc21 20972179 343074899 /nfs/dbraw/zinc/07/48/99/343074899.db2.gz IVYOJVOUKFQVHZ-QMMMGPOBSA-N 1 2 147.221 2.521 40 0 AFABLO CCCCCC[C@@H]1OCC[N@@H+]1CC 31638377 343093692 /nfs/dbraw/zinc/09/36/92/343093692.db2.gz CXAYIKLEVLGDHU-NSHDSACASA-N 1 2 185.311 2.635 40 0 AFABLO CCCCCC[C@@H]1OCC[N@H+]1CC 31638377 343093693 /nfs/dbraw/zinc/09/36/93/343093693.db2.gz CXAYIKLEVLGDHU-NSHDSACASA-N 1 2 185.311 2.635 40 0 AFABLO CCCCCC[C@H]1OCC[N@@H+]1CC 31638380 343093804 /nfs/dbraw/zinc/09/38/04/343093804.db2.gz CXAYIKLEVLGDHU-LLVKDONJSA-N 1 2 185.311 2.635 40 0 AFABLO CCCCCC[C@H]1OCC[N@H+]1CC 31638380 343093806 /nfs/dbraw/zinc/09/38/06/343093806.db2.gz CXAYIKLEVLGDHU-LLVKDONJSA-N 1 2 185.311 2.635 40 0 AFABLO CCc1[nH+]ccc2ccccc12 32192705 343100565 /nfs/dbraw/zinc/10/05/65/343100565.db2.gz UBDYMAZEEMMDCG-UHFFFAOYSA-N 1 2 157.216 2.797 40 0 AFABLO Cc1[nH+]c(-c2ccccc2)n(C)c1C 32222908 343101411 /nfs/dbraw/zinc/10/14/11/343101411.db2.gz GWGODZWLKFUEOY-UHFFFAOYSA-N 1 2 186.258 2.704 40 0 AFABLO Cc1cc2cccc(O)c2[nH+]c1C 34560058 343121902 /nfs/dbraw/zinc/12/19/02/343121902.db2.gz ZBLCWYDHYTWUSK-UHFFFAOYSA-N 1 2 173.215 2.557 40 0 AFABLO C[C@H]([NH2+]CC(F)F)c1ccccc1 37755669 343178104 /nfs/dbraw/zinc/17/81/04/343178104.db2.gz IIPIVZNYAXXXBN-QMMMGPOBSA-N 1 2 185.217 2.602 40 0 AFABLO Cc1[nH+]c2c(F)cccc2c(N)c1C 50869680 343286805 /nfs/dbraw/zinc/28/68/05/343286805.db2.gz BGSQWCOJAHRIDA-UHFFFAOYSA-N 1 2 190.221 2.573 40 0 AFABLO Cc1ccc(Nc2ccccn2)c(C)[nH+]1 66348044 343410255 /nfs/dbraw/zinc/41/02/55/343410255.db2.gz OKNRKMWDRQRCDI-UHFFFAOYSA-N 1 2 199.257 2.837 40 0 AFABLO Cc1cc(N)[nH+]c2ccc(Cl)cc12 72206416 343561892 /nfs/dbraw/zinc/56/18/92/343561892.db2.gz QYYBKPRDUJISEE-UHFFFAOYSA-N 1 2 192.649 2.779 40 0 AFABLO CC1(C)CCc2ccc[nH+]c2C1 72207408 343562571 /nfs/dbraw/zinc/56/25/71/343562571.db2.gz LDRNGESLATXCHM-UHFFFAOYSA-N 1 2 161.248 2.597 40 0 AFABLO Cc1cc(C)c2cc(O)ccc2[nH+]1 82788285 343612275 /nfs/dbraw/zinc/61/22/75/343612275.db2.gz HUQOZLOMZYAWGE-UHFFFAOYSA-N 1 2 173.215 2.557 40 0 AFABLO Cc1cc([NH2+]CC(C)C)ccc1O 86492578 343651896 /nfs/dbraw/zinc/65/18/96/343651896.db2.gz DMFNTGIPBDFXOB-UHFFFAOYSA-N 1 2 179.263 2.769 40 0 AFABLO Cc1[nH+]cc(-c2ccccc2)cc1N 88611727 343671676 /nfs/dbraw/zinc/67/16/76/343671676.db2.gz VZAGXOBOKSVVJK-UHFFFAOYSA-N 1 2 184.242 2.639 40 0 AFABLO Cc1ccc2c(c1)[nH+]c1n2CCCC1 95922536 343690284 /nfs/dbraw/zinc/69/02/84/343690284.db2.gz OAJUTTWFCQIPMQ-UHFFFAOYSA-N 1 2 186.258 2.681 40 0 AFABLO C[C@H]1CCCc2[nH+]c3ccccc3n21 95923947 343690764 /nfs/dbraw/zinc/69/07/64/343690764.db2.gz AMCBRADDCJHOSL-VIFPVBQESA-N 1 2 186.258 2.934 40 0 AFABLO Cc1cc(-c2ccc(N)cc2)cc[nH+]1 98175335 343705622 /nfs/dbraw/zinc/70/56/22/343705622.db2.gz RBNDBDQGCUALDB-UHFFFAOYSA-N 1 2 184.242 2.639 40 0 AFABLO Cc1cccc(C(C)(C)C)[nH+]1 113063247 343756626 /nfs/dbraw/zinc/75/66/26/343756626.db2.gz ROGDZYMBQCBLLX-UHFFFAOYSA-N 1 2 149.237 2.688 40 0 AFABLO Cc1cc(C)c(-n2cc[nH+]c2)c(C)c1 115616945 343767128 /nfs/dbraw/zinc/76/71/28/343767128.db2.gz XEFLCLZQKDDENB-UHFFFAOYSA-N 1 2 186.258 2.798 40 0 AFABLO c1ccc(N2Cc3ccccc3C2)[nH+]c1 137619134 343986316 /nfs/dbraw/zinc/98/63/16/343986316.db2.gz YEIKOPVJXJNNOE-UHFFFAOYSA-N 1 2 196.253 2.602 40 0 AFABLO Cc1[nH+]cc2ccccc2c1C 167777234 344314323 /nfs/dbraw/zinc/31/43/23/344314323.db2.gz KDLXZHGHEBBSMB-UHFFFAOYSA-N 1 2 157.216 2.852 40 0 AFABLO CC[C@@H](C)n1c[nH+]c2ccc(N)cc21 205515842 344373707 /nfs/dbraw/zinc/37/37/07/344373707.db2.gz RZPCQDNXOSCHMX-MRVPVSSYSA-N 1 2 189.262 2.590 40 0 AFABLO CC[C@H](C)n1c[nH+]c2ccc(N)cc21 205515854 344373773 /nfs/dbraw/zinc/37/37/73/344373773.db2.gz RZPCQDNXOSCHMX-QMMMGPOBSA-N 1 2 189.262 2.590 40 0 AFABLO Cc1cc2[nH+]cn(C(C)C)c2cc1N 223768619 344463363 /nfs/dbraw/zinc/46/33/63/344463363.db2.gz QURMXHUHTOPSPI-UHFFFAOYSA-N 1 2 189.262 2.508 40 0 AFABLO Cc1ccc2n1-c1ccccc1C[NH+]=C2 225374284 344480332 /nfs/dbraw/zinc/48/03/32/344480332.db2.gz UGETVBILYKXCGT-UHFFFAOYSA-N 1 2 196.253 2.718 40 0 AFABLO CCc1cc([NH3+])ccc1-n1cccc1 226315047 344498640 /nfs/dbraw/zinc/49/86/40/344498640.db2.gz DVUUVPIELXBZGA-UHFFFAOYSA-N 1 2 186.258 2.622 40 0 AFABLO Cc1[nH+]ccc2cccc(F)c12 238492694 344809475 /nfs/dbraw/zinc/80/94/75/344809475.db2.gz UBQHPTBMAGTLBF-UHFFFAOYSA-N 1 2 161.179 2.682 40 0 in-vitro AFABLO C[C@@H]1CC[C@@H]1CNc1cccc[nH+]1 256052906 344939025 /nfs/dbraw/zinc/93/90/25/344939025.db2.gz PDBZFXVVPQGUEY-NXEZZACHSA-N 1 2 176.263 2.540 40 0 AFABLO C[C@H]1CC[C@H]1CNc1cccc[nH+]1 256052907 344939048 /nfs/dbraw/zinc/93/90/48/344939048.db2.gz PDBZFXVVPQGUEY-UWVGGRQHSA-N 1 2 176.263 2.540 40 0 AFABLO C[C@H]1CC[C@@H]1CNc1cccc[nH+]1 256052908 344939117 /nfs/dbraw/zinc/93/91/17/344939117.db2.gz PDBZFXVVPQGUEY-VHSXEESVSA-N 1 2 176.263 2.540 40 0 AFABLO C[C@@H]1CC[C@H]1CNc1cccc[nH+]1 256052909 344939224 /nfs/dbraw/zinc/93/92/24/344939224.db2.gz PDBZFXVVPQGUEY-ZJUUUORDSA-N 1 2 176.263 2.540 40 0 AFABLO Cc1c[nH+]cc(NC[C@H]2CC[C@@H]2C)c1 256053596 344939384 /nfs/dbraw/zinc/93/93/84/344939384.db2.gz SAWVYWYIVDGTGL-WDEREUQCSA-N 1 2 190.290 2.848 40 0 AFABLO Cc1c[nH+]cc(NC[C@@H]2CC[C@@H]2C)c1 256053595 344939397 /nfs/dbraw/zinc/93/93/97/344939397.db2.gz SAWVYWYIVDGTGL-QWRGUYRKSA-N 1 2 190.290 2.848 40 0 AFABLO Cc1c[nH+]cc(NC[C@H]2CC[C@H]2C)c1 256053593 344939613 /nfs/dbraw/zinc/93/96/13/344939613.db2.gz SAWVYWYIVDGTGL-GHMZBOCLSA-N 1 2 190.290 2.848 40 0 AFABLO Cc1c[nH+]cc(NC[C@@H]2CC[C@H]2C)c1 256053594 344939653 /nfs/dbraw/zinc/93/96/53/344939653.db2.gz SAWVYWYIVDGTGL-MNOVXSKESA-N 1 2 190.290 2.848 40 0 AFABLO c1coc(-c2[nH+]cc3ccccn23)c1 1463335 351286412 /nfs/dbraw/zinc/28/64/12/351286412.db2.gz LGLGYGAFVWTIAM-UHFFFAOYSA-N 1 2 184.198 2.594 40 0 AFABLO CC(C)C[N@@H+]1C[C@H]1c1ccccc1 1667848 351292157 /nfs/dbraw/zinc/29/21/57/351292157.db2.gz ASCUQIBDFJSBNA-UEWDXFNNSA-N 1 2 175.275 2.699 40 0 AFABLO CC(C)C[N@H+]1C[C@H]1c1ccccc1 1667848 351292161 /nfs/dbraw/zinc/29/21/61/351292161.db2.gz ASCUQIBDFJSBNA-UEWDXFNNSA-N 1 2 175.275 2.699 40 0 AFABLO CC(C)C[N@@H+]1C[C@@H]1c1ccccc1 4775902 351333207 /nfs/dbraw/zinc/33/32/07/351333207.db2.gz ASCUQIBDFJSBNA-PZORYLMUSA-N 1 2 175.275 2.699 40 0 AFABLO CC(C)C[N@H+]1C[C@@H]1c1ccccc1 4775902 351333210 /nfs/dbraw/zinc/33/32/10/351333210.db2.gz ASCUQIBDFJSBNA-PZORYLMUSA-N 1 2 175.275 2.699 40 0 AFABLO CCOc1cc[nH+]c2ccccc12 5114907 351338777 /nfs/dbraw/zinc/33/87/77/351338777.db2.gz NBAWYUCPNKZTER-UHFFFAOYSA-N 1 2 173.215 2.634 40 0 AFABLO c1[nH]c2ccc3c4c(ccc([nH+]1)c24)CC3 5338216 351341582 /nfs/dbraw/zinc/34/15/82/351341582.db2.gz LGTOXDCMOZMYAA-UHFFFAOYSA-N 1 2 194.237 2.815 40 0 AFABLO c1ccc(-c2[nH+]cc3n2CCCC3)cc1 12062420 351362942 /nfs/dbraw/zinc/36/29/42/351362942.db2.gz OOOJOBDFIYYUSP-UHFFFAOYSA-N 1 2 198.269 2.886 40 0 AFABLO C[C@@H]1CCCc2[nH+]cccc21 20972175 351407262 /nfs/dbraw/zinc/40/72/62/351407262.db2.gz IVYOJVOUKFQVHZ-MRVPVSSYSA-N 1 2 147.221 2.521 40 0 AFABLO c1ccc2ncc(C3=[NH+]CCC3)cc2c1 22115636 351412223 /nfs/dbraw/zinc/41/22/23/351412223.db2.gz JTSZXWQRKVSDGT-UHFFFAOYSA-N 1 2 196.253 2.818 40 0 AFABLO c1cc2c3c(cc4[nH+]c[nH]c4c3c1)CC2 85391588 351654060 /nfs/dbraw/zinc/65/40/60/351654060.db2.gz DIUUQIFMLLDBSZ-UHFFFAOYSA-N 1 2 194.237 2.815 40 0 AFABLO C[C@@H]1CCCc2[nH+]c3ccccc3n21 95923946 351676814 /nfs/dbraw/zinc/67/68/14/351676814.db2.gz AMCBRADDCJHOSL-SECBINFHSA-N 1 2 186.258 2.934 40 0 AFABLO Oc1ccc2c(c1)C1(CCC1)CC[NH2+]2 238706872 351824616 /nfs/dbraw/zinc/82/46/16/351824616.db2.gz VULCSOPPTLPNTB-UHFFFAOYSA-N 1 2 189.258 2.630 40 0 AFABLO c1ccc(-c2[nH]cc(C3CC3)[nH+]2)cc1 257197689 351848897 /nfs/dbraw/zinc/84/88/97/351848897.db2.gz GMNHSRNDLWXEBE-UHFFFAOYSA-N 1 2 184.242 2.954 40 0 AFABLO CCCc1[nH]c2ccc(OC)cc2[nH+]1 59100154 375306115 /nfs/dbraw/zinc/30/61/15/375306115.db2.gz BABJRMYHPTWXDG-UHFFFAOYSA-N 1 2 190.246 2.524 40 0 AFABLO Cc1cc(O)ccc1[NH2+]CC(C)C 70621782 375334695 /nfs/dbraw/zinc/33/46/95/375334695.db2.gz FMYRFJMKUUFDQC-UHFFFAOYSA-N 1 2 179.263 2.769 40 0 AFABLO Cc1cc(O)ccc1[NH2+]CC1CC1 70621781 375335061 /nfs/dbraw/zinc/33/50/61/375335061.db2.gz LFOCCCOQPVPGAC-UHFFFAOYSA-N 1 2 177.247 2.523 40 0 AFABLO CC(C)c1ccc2ccc(N)[nH+]c2c1 575424197 410052156 /nfs/dbraw/zinc/05/21/56/410052156.db2.gz WXUOOSMNBZXBEV-UHFFFAOYSA-N 1 2 186.258 2.940 40 0 AFABLO CC(C)c1cccc2[nH+]c(N)ccc12 575423506 410052170 /nfs/dbraw/zinc/05/21/70/410052170.db2.gz OHXFPBUNQOMLCW-UHFFFAOYSA-N 1 2 186.258 2.940 40 0 AFABLO C=Cc1ccc(N2CCCCC2)[nH+]c1 72225459 519319582 /nfs/dbraw/zinc/31/95/82/519319582.db2.gz LZAFIHGZMMPDDH-UHFFFAOYSA-N 1 2 188.274 2.715 40 0 AFABLO COc1ccc([NH2+]CC2CCC2)cc1 83138138 524676644 /nfs/dbraw/zinc/67/66/44/524676644.db2.gz GZOCBBDWGYAHAW-UHFFFAOYSA-N 1 2 191.274 2.907 40 0 AFABLO Cc1cc([NH2+]CC2CC2)ccc1O 148192016 525267753 /nfs/dbraw/zinc/26/77/53/525267753.db2.gz FBKBMINAKOQFPW-UHFFFAOYSA-N 1 2 177.247 2.523 40 0 AFABLO Cc1cc(O)ccc1[NH2+]CC1CCC1 82703582 525339197 /nfs/dbraw/zinc/33/91/97/525339197.db2.gz SYDFLPLRLNHALX-UHFFFAOYSA-N 1 2 191.274 2.913 40 0 AFABLO Oc1ccc([NH2+]CC2CCC2)cc1 87584581 526351506 /nfs/dbraw/zinc/35/15/06/526351506.db2.gz GJDUEJAVZRBOGB-UHFFFAOYSA-N 1 2 177.247 2.604 40 0 AFABLO Cc1[nH]cc(-c2ccccc2F)[nH+]1 238535837 573844445 /nfs/dbraw/zinc/84/44/45/573844445.db2.gz OEFXPJNLNZAYGN-UHFFFAOYSA-N 1 2 176.194 2.524 40 0 AFABLO