smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCC[C@@H](C)[N+]1(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1 ZINC000028218902 717114963 /nfs/dbraw/zinc/11/49/63/717114963.db2.gz YAKRIFUJVRPBPI-TXTKFYIRSA-N 1 0 368.541 4.561 1 5 FJBFRO C[C@@H]1CCC[C@H](C)[N+]1(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1 ZINC000028218906 717115264 /nfs/dbraw/zinc/11/52/64/717115264.db2.gz YAKRIFUJVRPBPI-DBCXENNUSA-N 1 0 368.541 4.561 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2 ZINC000101152147 717144596 /nfs/dbraw/zinc/14/45/96/717144596.db2.gz GNQCCPIYKSBVEZ-KOUNCHBCSA-N 1 0 365.497 4.600 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2 ZINC000101151869 717144657 /nfs/dbraw/zinc/14/46/57/717144657.db2.gz PNLHOADYGQJVLG-PMOLBWCYSA-N 1 0 371.526 4.661 1 5 FJBFRO COc1cc2c(c(OC)c1)[C@H](Cc1ccc3ccccc3c1)[N+](C)(C)CC2 ZINC000040568527 205073396 /nfs/dbraw/zinc/07/33/96/205073396.db2.gz AKTLFPJPLCOONZ-QFIPXVFZSA-N 1 0 362.493 4.773 1 5 FJBFRO Cc1c2c3cc(Br)ccc3n(C)c2c(C)c2cc[n+](C)cc12 ZINC000072120624 205469646 /nfs/dbraw/zinc/46/96/46/205469646.db2.gz JTORCTKRAGYYTH-UHFFFAOYSA-N 1 0 354.271 4.689 1 5 FJBFRO Cn1c2nc3ccccc3c-2c(NCCCC[NH3+])c2cc(Cl)ccc21 ZINC000102994629 222317675 /nfs/dbraw/zinc/31/76/75/222317675.db2.gz RUBHTIIYPBFHDM-UHFFFAOYSA-N 1 0 352.869 4.636 1 5 FJBFRO C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCO3)CC1 ZINC000013817973 717110201 /nfs/dbraw/zinc/11/02/01/717110201.db2.gz XHKYPQJDZKCEOF-UHFFFAOYSA-N 1 0 364.509 4.641 1 5 FJBFRO COc1ccc(-c2csc3c2[N@+]2(C)C=CC=C2[C@H]3N2CCCC2)cc1 ZINC000254073906 717169933 /nfs/dbraw/zinc/16/99/33/717169933.db2.gz AOMXUERMDCAJHH-AUSIDOKSSA-N 1 0 351.495 4.923 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2 ZINC000101152282 717144565 /nfs/dbraw/zinc/14/45/65/717144565.db2.gz CHCFFXBWNOXOJJ-BWTSREIZSA-N 1 0 371.526 4.661 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2 ZINC000101152145 717144608 /nfs/dbraw/zinc/14/46/08/717144608.db2.gz GNQCCPIYKSBVEZ-ZBYYUNFXSA-N 1 0 365.497 4.600 1 5 FJBFRO C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](CC(O)(c1ccccc1)c1ccccc1)C2 ZINC000103235735 717146647 /nfs/dbraw/zinc/14/66/47/717146647.db2.gz FSJYUJJSYDKMHD-AGYIDARRSA-N 1 0 350.526 4.720 1 5 FJBFRO CCCC[C@@H](CC)Cn1c2nc3ccccc3nc2c2c1nc(C)oc2=[NH2+] ZINC000004195148 204127864 /nfs/dbraw/zinc/12/78/64/204127864.db2.gz NKQWDOUKDKCFPN-CQSZACIVSA-N 1 0 363.465 4.730 3 5 FJBFRO COc1cc2c(c(OC)c1)[C@@H](Cc1ccc3ccccc3c1)[N+](C)(C)CC2 ZINC000040568529 211747140 /nfs/dbraw/zinc/74/71/40/211747140.db2.gz AKTLFPJPLCOONZ-JOCHJYFZSA-N 1 0 362.493 4.773 1 5 FJBFRO CC[NH+](CC)CCCCn1c2ccccc2c(=O)c2c(C)cc(C)cc21 ZINC000103273149 205991023 /nfs/dbraw/zinc/99/10/23/205991023.db2.gz YCQYFZOXNYALGK-UHFFFAOYSA-N 1 0 350.506 4.894 1 5 FJBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc(C(F)(F)F)nc2c3ccccc3ccc12 ZINC000169333993 206252561 /nfs/dbraw/zinc/25/25/61/206252561.db2.gz SDAMQELJAHESIM-KSSFIOAISA-N 1 0 374.406 4.972 1 5 FJBFRO CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 ZINC000064633624 717132260 /nfs/dbraw/zinc/13/22/60/717132260.db2.gz OVDHXXNKOQAGFQ-UHFFFAOYSA-N 1 0 354.514 4.628 1 5 in-vitro FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccccc1)c1cccs1)C2 ZINC000101152296 717144525 /nfs/dbraw/zinc/14/45/25/717144525.db2.gz UMEDKGJVCBVATI-BWTSREIZSA-N 1 0 371.526 4.661 1 5 FJBFRO COc1ccc(-c2csc3c2[N+]2(C)C=CC=C2[C@H]3N2CCCC2)cc1 ZINC000031871195 204921353 /nfs/dbraw/zinc/92/13/53/204921353.db2.gz AOMXUERMDCAJHH-HWYAHNCWSA-N 1 0 351.495 4.923 1 5 FJBFRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc(C(F)(F)F)nc2c3ccccc3ccc12 ZINC000169333995 206251950 /nfs/dbraw/zinc/25/19/50/206251950.db2.gz SDAMQELJAHESIM-KBXCAEBGSA-N 1 0 374.406 4.972 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1cccs1)c1ccccc1)C2 ZINC000028825403 717116308 /nfs/dbraw/zinc/11/63/08/717116308.db2.gz CHCFFXBWNOXOJJ-DFNIBXOVSA-N 1 0 371.526 4.661 1 5 FJBFRO COc1ccc(-c2csc3c2[N+]2(C)C=CC=C2[C@@H]3N2CCCC2)cc1 ZINC000031871193 717120392 /nfs/dbraw/zinc/12/03/92/717120392.db2.gz AOMXUERMDCAJHH-HSTJUUNISA-N 1 0 351.495 4.923 1 5 FJBFRO COc1cc2c(cc1OC)[C@H](Cc1ccc3ccccc3c1)[N+](C)(C)CC2 ZINC000036184618 717125274 /nfs/dbraw/zinc/12/52/74/717125274.db2.gz ZZKRLARTJDHWDQ-QFIPXVFZSA-N 1 0 362.493 4.773 1 5 FJBFRO c1ccc(C[N+]23CCc4cc5c(cc4[C@@H]2Cc2ccccc2C3)OCO5)cc1 ZINC000043511493 717129049 /nfs/dbraw/zinc/12/90/49/717129049.db2.gz WADSZSZAXANUOR-ZZHFZYNASA-N 1 0 370.472 4.786 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2 ZINC000101152284 717144633 /nfs/dbraw/zinc/14/46/33/717144633.db2.gz CHCFFXBWNOXOJJ-REPLKXPHSA-N 1 0 371.526 4.661 1 5 FJBFRO C[C@@H]1CCC[C@H](C)[N@@+]1(C)C[C@H](O)COC(c1ccccc1)c1ccccc1 ZINC000253636959 717166382 /nfs/dbraw/zinc/16/63/82/717166382.db2.gz YAKRIFUJVRPBPI-OKHDYOJBSA-N 1 0 368.541 4.561 1 5 FJBFRO CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc-1c2-c1cccs1 ZINC000040861596 205083524 /nfs/dbraw/zinc/08/35/24/205083524.db2.gz SPADMIMJBAUOLW-UHFFFAOYSA-N 1 0 365.547 4.832 1 5 FJBFRO C[C@@H]1CCC[C@@H](C)[N+]1(C)C[C@H](O)COC(c1ccccc1)c1ccccc1 ZINC000040506251 717127121 /nfs/dbraw/zinc/12/71/21/717127121.db2.gz YAKRIFUJVRPBPI-VIZSFHNOSA-N 1 0 368.541 4.561 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2 ZINC000101152164 717144621 /nfs/dbraw/zinc/14/46/21/717144621.db2.gz LPXIRSSTWSVBRH-ACDBMABISA-N 1 0 371.526 4.661 1 5 FJBFRO COc1ccc2c(c1)c1cc(O)c(OC)cc1c1c2C[C@@H]2CCCC[N@H+]2C1 ZINC000013378558 291085003 /nfs/dbraw/zinc/08/50/03/291085003.db2.gz HIIPBPYYJOYQBL-AWEZNQCLSA-N 1 0 363.457 4.626 1 5 biogenic,in-vitro FJBFRO CC[N@@H+]1CCc2c3ccccc3sc2[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000013781861 211060376 /nfs/dbraw/zinc/06/03/76/211060376.db2.gz KUJMJVJTQWVBSI-GOSISDBHSA-N 1 0 352.459 4.819 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000013776245 717109555 /nfs/dbraw/zinc/10/95/55/717109555.db2.gz ISWOZYSXNVNFIH-WCRBZPEASA-N 1 0 358.452 4.841 1 5 FJBFRO C[N+](C)(C)CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O ZINC000014947237 717111288 /nfs/dbraw/zinc/11/12/88/717111288.db2.gz YSQDAARJRXQVEK-UHFFFAOYSA-N 1 0 373.561 4.890 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1cccs1)C2 ZINC000101152298 717144605 /nfs/dbraw/zinc/14/46/05/717144605.db2.gz UMEDKGJVCBVATI-REPLKXPHSA-N 1 0 371.526 4.661 1 5 FJBFRO c1ccc(C[N@+]23CCc4cc5c(cc4[C@@H]2Cc2ccccc2C3)OCO5)cc1 ZINC000253639870 717166584 /nfs/dbraw/zinc/16/65/84/717166584.db2.gz WADSZSZAXANUOR-OZXSUGGESA-N 1 0 370.472 4.786 1 5 FJBFRO c1ccc(C[N@@+]23CCc4cc5c(cc4[C@H]2Cc2ccccc2C3)OCO5)cc1 ZINC000253639873 717166654 /nfs/dbraw/zinc/16/66/54/717166654.db2.gz WADSZSZAXANUOR-ZEQKJWHPSA-N 1 0 370.472 4.786 1 5 FJBFRO C[NH+](C)CCn1c2ccccc2c2sc3cc(Cl)ccc3c(=O)c21 ZINC000043020091 205099691 /nfs/dbraw/zinc/09/96/91/205099691.db2.gz AHUYEJBHLVXZFJ-UHFFFAOYSA-N 1 0 356.878 4.584 1 5 FJBFRO Cc1c2[nH]c3ccc(OCC(F)(F)F)cc3c2c(C)c2c[n+](C)ccc12 ZINC000001632153 210363937 /nfs/dbraw/zinc/36/39/37/210363937.db2.gz APJWEHXABABSIC-UHFFFAOYSA-O 1 0 359.371 4.857 1 5 FJBFRO COc1ccc(-c2csc3c2[N@@+]2(C)C=CC=C2[C@@H]3N2CCCC2)cc1 ZINC000254073909 717169778 /nfs/dbraw/zinc/16/97/78/717169778.db2.gz AOMXUERMDCAJHH-CVDCTZTESA-N 1 0 351.495 4.923 1 5 FJBFRO Cc1ccoc1CN(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1 ZINC000101152232 717144651 /nfs/dbraw/zinc/14/46/51/717144651.db2.gz FPBBKOFNQVUXDJ-ACDBMABISA-N 1 0 369.485 4.501 1 5 FJBFRO c1ccc(C[N@+]23CCc4cc5c(cc4[C@H]2Cc2ccccc2C3)OCO5)cc1 ZINC000253639866 717166750 /nfs/dbraw/zinc/16/67/50/717166750.db2.gz WADSZSZAXANUOR-BVAGGSTKSA-N 1 0 370.472 4.786 1 5 FJBFRO COc1ccc2[nH]c3c(cc4c(ccnc4NCCC[NH+](C)C)c3C)c2c1 ZINC000006069484 204236504 /nfs/dbraw/zinc/23/65/04/204236504.db2.gz RBRPOEZTVFGXDV-UHFFFAOYSA-N 1 0 362.477 4.550 1 5 FJBFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc(C(F)(F)F)nc2c3ccccc3ccc12 ZINC000169333996 206252654 /nfs/dbraw/zinc/25/26/54/206252654.db2.gz SDAMQELJAHESIM-KDOFPFPSSA-N 1 0 374.406 4.972 1 5 FJBFRO CC[N@@H+]1CCc2c3ccccc3sc2[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000013781862 211059493 /nfs/dbraw/zinc/05/94/93/211059493.db2.gz KUJMJVJTQWVBSI-SFHVURJKSA-N 1 0 352.459 4.819 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1)c1cccs1)C2 ZINC000028825415 717116358 /nfs/dbraw/zinc/11/63/58/717116358.db2.gz UMEDKGJVCBVATI-DFNIBXOVSA-N 1 0 371.526 4.661 1 5 FJBFRO COc1ccc(-c2csc3c2[N@@+]2(C)C=CC=C2[C@H]3N2CCCC2)cc1 ZINC000254073915 717169927 /nfs/dbraw/zinc/16/99/27/717169927.db2.gz AOMXUERMDCAJHH-XXBNENTESA-N 1 0 351.495 4.923 1 5 FJBFRO COc1ccc2c(c1OC)[C@@H](Cc1ccc3ccccc3c1)[N+](C)(C)CC2 ZINC000040568006 717127113 /nfs/dbraw/zinc/12/71/13/717127113.db2.gz HXLUHMRPCPJSHC-OAQYLSRUSA-N 1 0 362.493 4.773 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2 ZINC000101152160 717144661 /nfs/dbraw/zinc/14/46/61/717144661.db2.gz LPXIRSSTWSVBRH-PMOLBWCYSA-N 1 0 371.526 4.661 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccc(F)c1)c1cccc(F)c1)C2 ZINC000103233986 717146649 /nfs/dbraw/zinc/14/66/49/717146649.db2.gz HRJMEBQOMIUMNQ-XRMCVISESA-N 1 0 372.479 4.608 1 5 FJBFRO C[C@@H]1CCC[N@@H+]1CCc1cc2cc(Nc3ccc([N+](=O)[O-])cn3)ccc2o1 ZINC000013674381 220083397 /nfs/dbraw/zinc/08/33/97/220083397.db2.gz CLRNGUTYLHJBAW-CQSZACIVSA-N 1 0 366.421 4.506 1 5 FJBFRO Cc1ccoc1CN(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1 ZINC000028825414 717116158 /nfs/dbraw/zinc/11/61/58/717116158.db2.gz FPBBKOFNQVUXDJ-YOFSQIOKSA-N 1 0 369.485 4.501 1 5 FJBFRO CCCCCCOc1c(C)cc(C(=O)OCCCC[N+](C)(C)C)cc1C ZINC000026263486 717114117 /nfs/dbraw/zinc/11/41/17/717114117.db2.gz FVTCUXIAEJVITF-UHFFFAOYSA-N 1 0 364.550 4.906 1 5 FJBFRO Cc1ccccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C ZINC000103233980 209249538 /nfs/dbraw/zinc/24/95/38/209249538.db2.gz NSBBSEOLGKYCEK-KOUNCHBCSA-N 1 0 364.553 4.947 1 5 FJBFRO C[C@@H]1CCC[N@@H+]1CCc1cc2cc(Nc3ncccc3[N+](=O)[O-])ccc2o1 ZINC000013674383 220083521 /nfs/dbraw/zinc/08/35/21/220083521.db2.gz OTJGDICFOHRMDU-CQSZACIVSA-N 1 0 366.421 4.506 1 5 FJBFRO COc1ccc(-c2csc3c2[N@+]2(C)C=CC=C2[C@@H]3N2CCCC2)cc1 ZINC000254073912 717169951 /nfs/dbraw/zinc/16/99/51/717169951.db2.gz AOMXUERMDCAJHH-WMZHIEFXSA-N 1 0 351.495 4.923 1 5 FJBFRO COc1ccc(C[C@H]2c3c(cccc3C(C)C)CC[N+]2(C)C)cc1OC ZINC000013648593 717109205 /nfs/dbraw/zinc/10/92/05/717109205.db2.gz UUUSUENFPYRGLJ-FQEVSTJZSA-N 1 0 354.514 4.744 1 5 FJBFRO CCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 ZINC000034630718 208104805 /nfs/dbraw/zinc/10/48/05/208104805.db2.gz IZHWEAMWJAXZAJ-UHFFFAOYSA-N 1 0 350.526 4.723 1 5 FJBFRO O=c1c2ccccc2n(CCCC[NH+]2CCCC2)c2ccc(Cl)cc12 ZINC000029037575 220591155 /nfs/dbraw/zinc/59/11/55/220591155.db2.gz CJQVTWKRLOEISU-UHFFFAOYSA-N 1 0 354.881 4.684 1 5 FJBFRO COc1cc2c(cc1OC)[C@@H](Cc1ccc3ccccc3c1)[N+](C)(C)CC2 ZINC000036184619 220806726 /nfs/dbraw/zinc/80/67/26/220806726.db2.gz ZZKRLARTJDHWDQ-JOCHJYFZSA-N 1 0 362.493 4.773 1 5 FJBFRO C[N+]1(CCOC(=O)[C@@H](c2ccsc2)C2CCCCC2)CCCCCC1 ZINC000013864181 717110074 /nfs/dbraw/zinc/11/00/74/717110074.db2.gz WQWIGYYQGVENDF-HXUWFJFHSA-N 1 0 364.575 4.976 1 5 FJBFRO C[N+]1(CCOC(=O)[C@H](c2ccsc2)C2CCCCC2)CCCCCC1 ZINC000013864180 717110227 /nfs/dbraw/zinc/11/02/27/717110227.db2.gz WQWIGYYQGVENDF-FQEVSTJZSA-N 1 0 364.575 4.976 1 5 FJBFRO CCCC(C(=O)OCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1 ZINC000005819736 717102174 /nfs/dbraw/zinc/10/21/74/717102174.db2.gz WZNYPLOXSJKIMK-UHFFFAOYSA-N 1 0 368.541 4.802 1 5 FJBFRO COc1ccc(C[C@@H]2c3c(cccc3C(C)C)CC[N+]2(C)C)cc1OC ZINC000013648590 717109090 /nfs/dbraw/zinc/10/90/90/717109090.db2.gz UUUSUENFPYRGLJ-HXUWFJFHSA-N 1 0 354.514 4.744 1 5 FJBFRO c1ccc(C[N+]23CCc4cc5c(cc4[C@H]2Cc2ccccc2C3)OCO5)cc1 ZINC000043511495 717128930 /nfs/dbraw/zinc/12/89/30/717128930.db2.gz WADSZSZAXANUOR-GEPVFLLWSA-N 1 0 370.472 4.786 1 5 FJBFRO C[C@@H]1CCC[C@H](C)[N@@+]1(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1 ZINC000253636961 717166404 /nfs/dbraw/zinc/16/64/04/717166404.db2.gz YAKRIFUJVRPBPI-VYVQKFEUSA-N 1 0 368.541 4.561 1 5 FJBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[C@@H]2CCC[N@H+]2C1 ZINC000014824827 220134165 /nfs/dbraw/zinc/13/41/65/220134165.db2.gz RFPUTOSCASFEEO-AWEZNQCLSA-N 1 0 363.457 4.539 1 5 FJBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@H]2C1 ZINC000014853924 220134292 /nfs/dbraw/zinc/13/42/92/220134292.db2.gz NCVWJDISIZHFQS-AWEZNQCLSA-N 1 0 363.457 4.539 1 5 FJBFRO CC[NH+](CC)CCCCn1c2ccccc2c(=O)c2cc(Cl)ccc21 ZINC000029037568 207981697 /nfs/dbraw/zinc/98/16/97/207981697.db2.gz OWYXNMFPEOCLOC-UHFFFAOYSA-N 1 0 356.897 4.930 1 5 FJBFRO C[N+]1(C)[C@@H]2CCC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2 ZINC000103235732 222328077 /nfs/dbraw/zinc/32/80/77/222328077.db2.gz ZQGJDJOWXQLEHY-BJWYYQGGSA-N 1 0 362.584 4.843 1 5 FJBFRO CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc21 ZINC000013673996 220083564 /nfs/dbraw/zinc/08/35/64/220083564.db2.gz QGAMUVOPYWEQSU-UHFFFAOYSA-N 1 0 361.493 4.717 1 5 FJBFRO CCCC[C@H](CC)Cn1c2nc3ccccc3nc2c2c1nc(C)oc2=[NH2+] ZINC000004195149 207006622 /nfs/dbraw/zinc/00/66/22/207006622.db2.gz NKQWDOUKDKCFPN-AWEZNQCLSA-N 1 0 363.465 4.730 3 5 FJBFRO CC[NH+](CC)CCSc1c2cc(OC)ccc2nc2ccc(OC)cc21 ZINC000005582577 207108013 /nfs/dbraw/zinc/10/80/13/207108013.db2.gz FTXHPXJPAANONC-UHFFFAOYSA-N 1 0 370.518 4.839 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1)c1ccsc1)C2 ZINC000028825416 717116403 /nfs/dbraw/zinc/11/64/03/717116403.db2.gz PNLHOADYGQJVLG-YOFSQIOKSA-N 1 0 371.526 4.661 1 5 FJBFRO C[N@@+]1(Cc2ccccc2)CC[C@@H](CCC(=O)c2ccc3c(c2)CCO3)CC1 ZINC000253694994 717167817 /nfs/dbraw/zinc/16/78/17/717167817.db2.gz XHKYPQJDZKCEOF-FEHRVWHQSA-N 1 0 364.509 4.641 1 5 FJBFRO O=[N+]([O-])c1ccccc1[C@@H]1c2ccccc2CC[N@H+]1CCOc1ccccc1 ZINC000040395334 208251582 /nfs/dbraw/zinc/25/15/82/208251582.db2.gz KPPMUOJFHASOQF-QHCPKHFHSA-N 1 0 374.440 4.621 1 5 FJBFRO c1ccc(CC[NH+]2CCN(c3nc4ccccc4c4ccccc43)CC2)cc1 ZINC000103261582 132237409 /nfs/dbraw/zinc/23/74/09/132237409.db2.gz QTQGAAKFLKJMAD-UHFFFAOYSA-N 1 0 367.496 4.753 1 5 FJBFRO CC1=C[C@@H](C)[C@@H](CN(CCC[N+](C)(C)C)C(=O)Nc2ccccc2)[C@@H](C)C1 ZINC000169312982 222560162 /nfs/dbraw/zinc/56/01/62/222560162.db2.gz BUAJNOTVFDETEE-RZUBCFFCSA-O 1 0 372.577 4.855 1 5 FJBFRO CC(C)=CCn1cc(CC[N+](C)(C)C)c2ccc(Br)cc21 ZINC000084711923 717136205 /nfs/dbraw/zinc/13/62/05/717136205.db2.gz JSELIGAJQHCZHL-UHFFFAOYSA-N 1 0 350.324 4.619 1 5 FJBFRO c1ccc(C[N@@+]23CCc4cc5c(cc4[C@@H]2Cc2ccccc2C3)OCO5)cc1 ZINC000253639868 717166702 /nfs/dbraw/zinc/16/67/02/717166702.db2.gz WADSZSZAXANUOR-JYFHCDHNSA-N 1 0 370.472 4.786 1 5 FJBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[C@H]2CCC[N@H+]2C1 ZINC000014824829 220134297 /nfs/dbraw/zinc/13/42/97/220134297.db2.gz RFPUTOSCASFEEO-CQSZACIVSA-N 1 0 363.457 4.539 1 5 biogenic,in-vitro FJBFRO COc1ccc2c(c1OC)[C@H](Cc1ccc3ccccc3c1)[N+](C)(C)CC2 ZINC000040568004 208256824 /nfs/dbraw/zinc/25/68/24/208256824.db2.gz HXLUHMRPCPJSHC-NRFANRHFSA-N 1 0 362.493 4.773 1 5 FJBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@@H]2C1 ZINC000013370321 560215206 /nfs/dbraw/zinc/21/52/06/560215206.db2.gz NCVWJDISIZHFQS-CQSZACIVSA-N 1 0 363.457 4.539 1 5 biogenic,in-vitro FJBFRO O=c1[nH]c2cc(C[N@H+]3CC=C(c4ccccc4)CC3)ccc2c2ccccc21 ZINC000028527089 581101180 /nfs/dbraw/zinc/10/11/80/581101180.db2.gz RXXRSJMPZOLNLZ-UHFFFAOYSA-N 1 0 366.464 4.971 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccccc1)C2 ZINC000028825404 717116277 /nfs/dbraw/zinc/11/62/77/717116277.db2.gz LPXIRSSTWSVBRH-YOFSQIOKSA-N 1 0 371.526 4.661 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2 ZINC000101151873 222264215 /nfs/dbraw/zinc/26/42/15/222264215.db2.gz PNLHOADYGQJVLG-ACDBMABISA-N 1 0 371.526 4.661 1 5 FJBFRO C[C@H]1CCC[C@H](C)[N+]1(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1 ZINC000028218914 717115302 /nfs/dbraw/zinc/11/53/02/717115302.db2.gz YAKRIFUJVRPBPI-SXWKCWPCSA-N 1 0 368.541 4.561 1 5 FJBFRO Cc1ccoc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1 ZINC000101152236 717144644 /nfs/dbraw/zinc/14/46/44/717144644.db2.gz FPBBKOFNQVUXDJ-PMOLBWCYSA-N 1 0 369.485 4.501 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000103225841 209249562 /nfs/dbraw/zinc/24/95/62/209249562.db2.gz ISWOZYSXNVNFIH-AERCQKQUSA-N 1 0 358.452 4.841 1 5 FJBFRO CCC[N@@H+]1CCc2c3ccc(OC)c(OC)c3c3ccc(OC)cc3c2C1 ZINC000095579213 209082578 /nfs/dbraw/zinc/08/25/78/209082578.db2.gz IIWZKANXZUBPOV-UHFFFAOYSA-N 1 0 365.473 4.787 1 5 FJBFRO Cn1c2nc3ccccc3c-2c(NCCC[NH3+])c2cc(C(F)(F)F)ccc21 ZINC000103076235 222321214 /nfs/dbraw/zinc/32/12/14/222321214.db2.gz KZLZAZPGIWQGLE-UHFFFAOYSA-N 1 0 372.394 4.611 1 5 FJBFRO Cn1c2ccccc2c2c1c1cc(Cl)ccc1nc2NCC(C)(C)C[NH3+] ZINC000169309482 222559831 /nfs/dbraw/zinc/55/98/31/222559831.db2.gz LTRNWPBHCNDARR-UHFFFAOYSA-N 1 0 366.896 4.930 1 5 FJBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1)c1ccccc1)C2 ZINC000028825402 717116387 /nfs/dbraw/zinc/11/63/87/717116387.db2.gz GNQCCPIYKSBVEZ-CBQGHPETSA-N 1 0 365.497 4.600 1 5 FJBFRO