smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cnc2c3ccccc3ccc2c1NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000000952241 568757223 /nfs/dbraw/zinc/75/72/23/568757223.db2.gz RGAXLWXWAKYMJF-UHFFFAOYSA-N 1 0 405.542 5.286 50 5 HKBARO O=[N+]([O-])c1ccccc1-c1ccc(CN2CC[N@@H+]3CCC[C@@H]3[C@H]2C2CCCCC2)o1 ZINC000001192683 569356769 /nfs/dbraw/zinc/35/67/69/569356769.db2.gz OMSQHOIMBIFLFS-ISKFKSNPSA-N 1 0 409.530 5.084 50 5 HKBARO CC[NH+](CC)Cc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1 ZINC000001196445 568822624 /nfs/dbraw/zinc/82/26/24/568822624.db2.gz NRKLUSKFHPQVKP-UHFFFAOYSA-N 1 0 413.521 6.107 50 5 HKBARO CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 ZINC000001571009 569049175 /nfs/dbraw/zinc/04/91/75/569049175.db2.gz SIYLLGKDQZGJHK-UHFFFAOYSA-N 1 0 412.638 6.072 50 5 fda HKBARO CCCCCc1ccc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001836138 569056414 /nfs/dbraw/zinc/05/64/14/569056414.db2.gz YCRYCSJZVGJRPR-NRFANRHFSA-N 1 0 424.561 5.103 50 5 biogenic HKBARO CCCCCc1ccc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001836139 568838229 /nfs/dbraw/zinc/83/82/29/568838229.db2.gz YCRYCSJZVGJRPR-OAQYLSRUSA-N 1 0 424.561 5.103 50 5 biogenic HKBARO COc1ccc2[nH]cc(CC[N+](c3ccccc3)(c3ccccc3)c3ccccc3)c2c1 ZINC000002193669 569293899 /nfs/dbraw/zinc/29/38/99/569293899.db2.gz DVWMOIBVGSMYJB-UHFFFAOYSA-N 1 0 419.548 7.390 50 5 HKBARO C=CC(=O)Nc1ccc2c3ccc(NC(=O)C=C)cc3[n+](CC)c(-c3ccccc3)c2c1 ZINC000002572512 557357439 /nfs/dbraw/zinc/35/74/39/557357439.db2.gz NONPFTQOTHIICT-UHFFFAOYSA-O 1 0 422.508 5.216 50 5 HKBARO C[C@H]1CSc2n1cc(-c1ccc([N+](=O)[O-])cc1)[n+]2-c1cccc(C(F)(F)F)c1 ZINC000002597799 568785067 /nfs/dbraw/zinc/78/50/67/568785067.db2.gz AYQBHFNNMGHEQI-LBPRGKRZSA-N 1 0 406.409 5.026 50 5 HKBARO Cn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000003878775 568928220 /nfs/dbraw/zinc/92/82/20/568928220.db2.gz NKUJWWSHMLIMRN-UHFFFAOYSA-N 1 0 415.537 5.812 50 5 HKBARO c1ccc(C[N+]2(C[C@@H]3COC4(CCCCCCCCCCC4)O3)CCCCC2)cc1 ZINC000004185083 568949921 /nfs/dbraw/zinc/94/99/21/568949921.db2.gz GNTHWLUPYZWPBT-AREMUKBSSA-N 1 0 414.654 6.604 50 5 HKBARO c1ccc(C[N+]2(C[C@H]3COC4(CCCCCCCCCCC4)O3)CCCCC2)cc1 ZINC000004185085 568949915 /nfs/dbraw/zinc/94/99/15/568949915.db2.gz GNTHWLUPYZWPBT-SANMLTNESA-N 1 0 414.654 6.604 50 5 HKBARO C[NH+](C)CC1(C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1 ZINC000004368298 558469485 /nfs/dbraw/zinc/46/94/85/558469485.db2.gz UXEKRVFCTZLYSL-QFIPXVFZSA-N 1 0 410.514 5.395 50 5 HKBARO C[NH+](C)CC1(C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1 ZINC000004368302 558469620 /nfs/dbraw/zinc/46/96/20/558469620.db2.gz UXEKRVFCTZLYSL-JOCHJYFZSA-N 1 0 410.514 5.395 50 5 HKBARO Cc1cccc([C@@H](CC2(C[NH+](C)C)CCCCC2)OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004368307 558469477 /nfs/dbraw/zinc/46/94/77/558469477.db2.gz NPWZGMZMHFHZEB-HSZRJFAPSA-N 1 0 424.541 5.704 50 5 HKBARO Cc1cccc([C@H](CC2(C[NH+](C)C)CCCCC2)OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004368309 558469797 /nfs/dbraw/zinc/46/97/97/558469797.db2.gz NPWZGMZMHFHZEB-QHCPKHFHSA-N 1 0 424.541 5.704 50 5 HKBARO C[N+]1(C)CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12 ZINC000004372344 558474163 /nfs/dbraw/zinc/47/41/63/558474163.db2.gz YONDXVJAUPDSFK-SANMLTNESA-N 1 0 424.568 5.464 50 5 HKBARO C[N+]1(C)CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12 ZINC000004372347 558474126 /nfs/dbraw/zinc/47/41/26/558474126.db2.gz YONDXVJAUPDSFK-AREMUKBSSA-N 1 0 424.568 5.464 50 5 HKBARO C[C@@H]1CSc2n1cc(-c1ccc([N+](=O)[O-])cc1)[n+]2-c1cccc(C(F)(F)F)c1 ZINC000004528484 558652133 /nfs/dbraw/zinc/65/21/33/558652133.db2.gz AYQBHFNNMGHEQI-GFCCVEGCSA-N 1 0 406.409 5.026 50 5 HKBARO CCC[NH+](CCC)CCCNc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-] ZINC000004668825 558876970 /nfs/dbraw/zinc/87/69/70/558876970.db2.gz AEABHKLTVZSCPS-UHFFFAOYSA-N 1 0 412.534 5.080 50 5 HKBARO Cc1sc2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c[n+]2c1C ZINC000004671212 558884305 /nfs/dbraw/zinc/88/43/05/558884305.db2.gz QTVFSZVITMEZBT-UHFFFAOYSA-N 1 0 406.443 5.254 50 5 HKBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1ccc(OCc2ccccc2)cc1 ZINC000004678447 558889804 /nfs/dbraw/zinc/88/98/04/558889804.db2.gz SDEQGDLHQCYROU-UHFFFAOYSA-N 1 0 414.465 5.186 50 5 HKBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1cccc(OCc2ccccc2)c1 ZINC000004678533 558889752 /nfs/dbraw/zinc/88/97/52/558889752.db2.gz XDKTUTCOCCFKEA-UHFFFAOYSA-N 1 0 414.465 5.186 50 5 HKBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1cccc(Oc2ccccc2)c1 ZINC000004678578 558890090 /nfs/dbraw/zinc/89/00/90/558890090.db2.gz ADFVDMXEJIZSRF-UHFFFAOYSA-N 1 0 400.438 5.400 50 5 HKBARO CC(C)[C@@H](C)[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc([N+](=O)[O-])c1 ZINC000004799120 559066496 /nfs/dbraw/zinc/06/64/96/559066496.db2.gz KWXUVYYYNBSHBN-LJQANCHMSA-N 1 0 409.505 5.630 50 5 HKBARO CC(C)[C@H](C)[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc([N+](=O)[O-])c1 ZINC000004799122 559066492 /nfs/dbraw/zinc/06/64/92/559066492.db2.gz KWXUVYYYNBSHBN-IBGZPJMESA-N 1 0 409.505 5.630 50 5 HKBARO COc1cc2c(cc1OC)C[N@H+](Cc1ccc3ccc4cccc5ccc1c3c45)CC2 ZINC000004988193 557621619 /nfs/dbraw/zinc/62/16/19/557621619.db2.gz BCTSTWBRNBHGAK-UHFFFAOYSA-N 1 0 407.513 6.160 50 5 HKBARO COc1ccc(CC[N@H+](C)Cc2ccc3ccc4cccc5ccc2c3c45)cc1OC ZINC000004988970 557621807 /nfs/dbraw/zinc/62/18/07/557621807.db2.gz ZKQQRLYHFPINLJ-UHFFFAOYSA-N 1 0 409.529 6.276 50 5 HKBARO Cc1ccc2c(c1)-c1c(ssc1=[S+]Cc1ccc([N+](=O)[O-])cc1)C(C)(C)N2 ZINC000005002803 559226661 /nfs/dbraw/zinc/22/66/61/559226661.db2.gz GMVWYIBLFVZXSV-UHFFFAOYSA-N 1 0 415.585 6.927 50 5 HKBARO O=[N+]([O-])c1ccccc1-c1ccc(CN2CC[N@@H+]3CCC[C@@H]3[C@@H]2C2CCCCC2)o1 ZINC000005032752 559230696 /nfs/dbraw/zinc/23/06/96/559230696.db2.gz OMSQHOIMBIFLFS-VWNXMTODSA-N 1 0 409.530 5.084 50 5 HKBARO O=[N+]([O-])c1cccc(-c2ccc(CN3CC[N@@H+]4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)c1 ZINC000005032757 559230718 /nfs/dbraw/zinc/23/07/18/559230718.db2.gz GFPBECZUZRCWCM-VWNXMTODSA-N 1 0 409.530 5.084 50 5 HKBARO O=[N+]([O-])c1ccc(-c2ccc(CN3CC[N@@H+]4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1 ZINC000005032760 559230691 /nfs/dbraw/zinc/23/06/91/559230691.db2.gz AISJZLDKTZIPOX-VWNXMTODSA-N 1 0 409.530 5.084 50 5 HKBARO CCCCCCOCC[N+](C)(CCOCCCCCC)CCOCCCCCC ZINC000005257041 560550873 /nfs/dbraw/zinc/55/08/73/560550873.db2.gz JIXYOBAUYUMAEU-UHFFFAOYSA-N 1 0 416.711 6.224 50 5 HKBARO O=[N+]([O-])c1cccc(-c2ccc(CN3CC[N@@H+]4CCC[C@H]4[C@@H]3C3CCCCC3)o2)c1 ZINC000005649405 569356905 /nfs/dbraw/zinc/35/69/05/569356905.db2.gz GFPBECZUZRCWCM-UPVQGACJSA-N 1 0 409.530 5.084 50 5 HKBARO O=[N+]([O-])c1ccc(-c2ccc(CN3CC[N@@H+]4CCC[C@H]4[C@H]3C3CCCCC3)o2)cc1 ZINC000005649593 569357077 /nfs/dbraw/zinc/35/70/77/569357077.db2.gz AISJZLDKTZIPOX-LADGPHEKSA-N 1 0 409.530 5.084 50 5 HKBARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000006654897 569082838 /nfs/dbraw/zinc/08/28/38/569082838.db2.gz ZNOLDCNFPHBRBR-QHCPKHFHSA-N 1 0 413.546 5.861 50 5 HKBARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000006654908 569082886 /nfs/dbraw/zinc/08/28/86/569082886.db2.gz ZNOLDCNFPHBRBR-HSZRJFAPSA-N 1 0 413.546 5.861 50 5 HKBARO O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000009481341 571262042 /nfs/dbraw/zinc/26/20/42/571262042.db2.gz WSQCDKUOISFCTP-UHFFFAOYSA-N 1 0 407.514 5.031 50 5 HKBARO CC[N+](CC)(CC)C1=N[C@](c2ccc(OC)cc2)(C(F)(F)F)c2cc(C)ccc2N1 ZINC000012694086 568915865 /nfs/dbraw/zinc/91/58/65/568915865.db2.gz PEMQWIADIRPBFN-QFIPXVFZSA-N 1 0 420.499 5.277 50 5 HKBARO CC[N+](CC)(CC)C1=N[C@@](c2ccc(OC)cc2)(C(F)(F)F)c2cc(C)ccc2N1 ZINC000012694092 568915782 /nfs/dbraw/zinc/91/57/82/568915782.db2.gz PEMQWIADIRPBFN-JOCHJYFZSA-N 1 0 420.499 5.277 50 5 HKBARO O=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccncc21 ZINC000015174137 568818507 /nfs/dbraw/zinc/81/85/07/568818507.db2.gz JPCYDZWFOYZMNB-UHFFFAOYSA-N 1 0 424.504 5.055 50 5 HKBARO O=[N+]([O-])c1ccc(C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCCCC3)cc1 ZINC000017162457 569275946 /nfs/dbraw/zinc/27/59/46/569275946.db2.gz YLZJAQSMOIFGBF-UHFFFAOYSA-N 1 0 417.316 5.432 50 5 HKBARO c1ccc(-c2c3c(cc4ccccc42)C[N+](C2CCCCC2)(C2CCCCC2)C3)cc1 ZINC000018195242 560782351 /nfs/dbraw/zinc/78/23/51/560782351.db2.gz HPTHBMLQAHXECW-UHFFFAOYSA-N 1 0 410.625 8.003 50 5 HKBARO Fc1ccc(N2CC[NH+](Cc3c4ccccc4c(Cl)c4ccccc43)CC2)cc1 ZINC000019609130 558946787 /nfs/dbraw/zinc/94/67/87/558946787.db2.gz IYQUADHQZYLHIY-UHFFFAOYSA-N 1 0 404.916 6.108 50 5 HKBARO Cc1ccc(C)c(N2CC[NH+](Cc3ccc4ccc5cccc6ccc3c4c56)CC2)c1 ZINC000019632616 558947258 /nfs/dbraw/zinc/94/72/58/558947258.db2.gz ANEMSWIPQGLYLI-UHFFFAOYSA-N 1 0 404.557 6.523 50 5 HKBARO Fc1ccccc1N1CC[NH+](Cc2c3ccccc3c(Cl)c3ccccc32)CC1 ZINC000019633093 558947280 /nfs/dbraw/zinc/94/72/80/558947280.db2.gz NYZWYQDICIZPQD-UHFFFAOYSA-N 1 0 404.916 6.108 50 5 HKBARO COc1ccccc1N1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019633730 558947212 /nfs/dbraw/zinc/94/72/12/558947212.db2.gz ZTGFNNHWNDZJLL-UHFFFAOYSA-N 1 0 406.529 5.915 50 5 HKBARO FC(F)(F)c1cccc(N2CC[NH+](Cc3c4ccccc4cc4ccccc43)CC2)c1 ZINC000019633991 132468365 /nfs/dbraw/zinc/46/83/65/132468365.db2.gz KNLCQLMFRRESDA-UHFFFAOYSA-N 1 0 420.478 6.334 50 5 HKBARO Clc1cccc(N2CC[NH+](Cc3ccc4ccc5cccc6ccc3c4c56)CC2)c1 ZINC000019634255 558947355 /nfs/dbraw/zinc/94/73/55/558947355.db2.gz ZSAAJIQPCFPDEP-UHFFFAOYSA-N 1 0 410.948 6.560 50 5 HKBARO Cc1cccc(N2CC[NH+](Cc3ccc4ccc5cccc6ccc3c4c56)CC2)c1C ZINC000019634466 558947437 /nfs/dbraw/zinc/94/74/37/558947437.db2.gz GXGAGAOHZHBHPT-UHFFFAOYSA-N 1 0 404.557 6.523 50 5 HKBARO Clc1ccc(N2CC[NH+](Cc3ccc4ccc5cccc6ccc3c4c56)CC2)cc1 ZINC000019634621 558947483 /nfs/dbraw/zinc/94/74/83/558947483.db2.gz CCZZGNLDVPOUPD-UHFFFAOYSA-N 1 0 410.948 6.560 50 5 HKBARO C(=C/c1ccccc1)\CN1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019634953 558947568 /nfs/dbraw/zinc/94/75/68/558947568.db2.gz UGCGLXDVSVQVAY-VMPITWQZSA-N 1 0 416.568 6.415 50 5 HKBARO O=[N+]([O-])c1ccc(N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c2ncccc12 ZINC000020228750 568595189 /nfs/dbraw/zinc/59/51/89/568595189.db2.gz UNXLORJOGYXZGF-UHFFFAOYSA-N 1 0 422.488 5.035 50 5 HKBARO C[N+](CCOC1CCCCC1)(CCOC1CCCCC1)CCOC1CCCCC1 ZINC000020293464 525358174 /nfs/dbraw/zinc/35/81/74/525358174.db2.gz ZFFQKUQAZCJVFS-UHFFFAOYSA-N 1 0 410.663 5.481 50 5 HKBARO O=[N+]([O-])c1ccc(CC[NH2+][C@@H]2CCCc3c4cc(C5CCCCC5)ccc4[nH]c32)cc1 ZINC000022779893 558779607 /nfs/dbraw/zinc/77/96/07/558779607.db2.gz GBNLDDIXLMLCNJ-RUZDIDTESA-N 1 0 417.553 6.334 50 5 HKBARO O=[N+]([O-])c1ccc(CC[NH2+][C@H]2CCCc3c4cc(C5CCCCC5)ccc4[nH]c32)cc1 ZINC000022779900 558779587 /nfs/dbraw/zinc/77/95/87/558779587.db2.gz GBNLDDIXLMLCNJ-VWLOTQADSA-N 1 0 417.553 6.334 50 5 HKBARO C[C@@H]([NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000023054921 558994489 /nfs/dbraw/zinc/99/44/89/558994489.db2.gz UUGQUGJNWVIDNO-VHSXEESVSA-N 1 0 416.692 5.233 50 5 HKBARO C[C@H]([NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000023054922 558994543 /nfs/dbraw/zinc/99/45/43/558994543.db2.gz UUGQUGJNWVIDNO-UWVGGRQHSA-N 1 0 416.692 5.233 50 5 HKBARO C[C@@H]([NH2+][C@H](C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000023054923 558994512 /nfs/dbraw/zinc/99/45/12/558994512.db2.gz UUGQUGJNWVIDNO-NXEZZACHSA-N 1 0 416.692 5.233 50 5 HKBARO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000023054924 558994487 /nfs/dbraw/zinc/99/44/87/558994487.db2.gz UUGQUGJNWVIDNO-ZJUUUORDSA-N 1 0 416.692 5.233 50 5 HKBARO O=[N+]([O-])c1cccc([C@@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c4ccccc4[nH]c32)c1 ZINC000025461359 568771693 /nfs/dbraw/zinc/77/16/93/568771693.db2.gz ACPCPACCJKAHCV-AVRDEDQJSA-N 1 0 403.869 5.554 50 5 HKBARO O=[N+]([O-])c1cccc([C@@H]2[NH2+]C[C@H](c3ccccc3Cl)c3c4ccccc4[nH]c32)c1 ZINC000025461367 568771717 /nfs/dbraw/zinc/77/17/17/568771717.db2.gz ACPCPACCJKAHCV-GCJKJVERSA-N 1 0 403.869 5.554 50 5 HKBARO O=[N+]([O-])c1cccc([C@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c4ccccc4[nH]c32)c1 ZINC000025461373 568771671 /nfs/dbraw/zinc/77/16/71/568771671.db2.gz ACPCPACCJKAHCV-PGRDOPGGSA-N 1 0 403.869 5.554 50 5 HKBARO O=[N+]([O-])c1cccc([C@H]2[NH2+]C[C@H](c3ccccc3Cl)c3c4ccccc4[nH]c32)c1 ZINC000025461379 568771699 /nfs/dbraw/zinc/77/16/99/568771699.db2.gz ACPCPACCJKAHCV-XMSQKQJNSA-N 1 0 403.869 5.554 50 5 HKBARO CC[NH+](CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)nc21 ZINC000031539143 558751147 /nfs/dbraw/zinc/75/11/47/558751147.db2.gz SZCYLYPAEMYVDF-OAHLLOKOSA-N 1 0 400.954 5.367 50 5 HKBARO CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)nc21 ZINC000031539148 558751127 /nfs/dbraw/zinc/75/11/27/558751127.db2.gz SZCYLYPAEMYVDF-HNNXBMFYSA-N 1 0 400.954 5.367 50 5 HKBARO C[NH+]1CCC2(CC1)C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O2 ZINC000032679043 523786529 /nfs/dbraw/zinc/78/65/29/523786529.db2.gz RSLBDBNEKOMOOK-QGZVFWFLSA-N 1 0 421.419 5.014 50 5 HKBARO C[NH+]1CCC2(CC1)C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O2 ZINC000032679044 523786646 /nfs/dbraw/zinc/78/66/46/523786646.db2.gz RSLBDBNEKOMOOK-KRWDZBQOSA-N 1 0 421.419 5.014 50 5 HKBARO Cc1ccc(C(C)C)c(Oc2ccc(C[NH2+]CCCn3ccnc3)cc2[N+](=O)[O-])c1 ZINC000035310468 569031031 /nfs/dbraw/zinc/03/10/31/569031031.db2.gz ORPWOPVKSHTCBG-UHFFFAOYSA-N 1 0 408.502 5.195 50 5 HKBARO CN(C)[C@@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000035575623 569045232 /nfs/dbraw/zinc/04/52/32/569045232.db2.gz RGLABPZDKNDTTA-CUYJMHBOSA-N 1 0 416.546 5.619 50 5 HKBARO CN(C)[C@@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-] ZINC000035575630 569045222 /nfs/dbraw/zinc/04/52/22/569045222.db2.gz RGLABPZDKNDTTA-OYRHQHFDSA-N 1 0 416.546 5.619 50 5 HKBARO O=[N+]([O-])c1ccc(C[N@H+](Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)cc1 ZINC000035843735 569062458 /nfs/dbraw/zinc/06/24/58/569062458.db2.gz SSEZFPZVHXAZCB-UHFFFAOYSA-N 1 0 421.516 5.919 50 5 HKBARO O=[N+]([O-])c1cccc(C[N@H+](Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)c1 ZINC000035843737 569062424 /nfs/dbraw/zinc/06/24/24/569062424.db2.gz FTEYXOUUDQGLLU-UHFFFAOYSA-N 1 0 421.516 5.919 50 5 HKBARO c1cc2ccc3ccc(C[N@@H+]4CCN5CCC[C@@H]5[C@@H]4C4CCCCC4)c4ccc(c1)c2c34 ZINC000039769843 558822555 /nfs/dbraw/zinc/82/25/55/558822555.db2.gz XARCLUDUPOZWLO-OFSOJUDTSA-N 1 0 422.616 6.813 50 5 HKBARO C[N@H+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccccc3)[C@H]2C1 ZINC000051330417 560874975 /nfs/dbraw/zinc/87/49/75/560874975.db2.gz NHEVDTXSNBOERE-LRHFILFSSA-N 1 0 424.504 5.157 50 5 HKBARO C[N@H+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccccc3)[C@@H]2C1 ZINC000051330427 560875046 /nfs/dbraw/zinc/87/50/46/560875046.db2.gz NHEVDTXSNBOERE-PVNZIPKOSA-N 1 0 424.504 5.157 50 5 HKBARO C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccccc1C[N@H+](C)C1CCCCC1 ZINC000058045547 568880207 /nfs/dbraw/zinc/88/02/07/568880207.db2.gz NFMIJICCFRWOOZ-SFHVURJKSA-N 1 0 424.545 5.584 50 5 HKBARO C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccccc1C[N@H+](C)C1CCCCC1 ZINC000058045552 568880299 /nfs/dbraw/zinc/88/02/99/568880299.db2.gz NFMIJICCFRWOOZ-GOSISDBHSA-N 1 0 424.545 5.584 50 5 HKBARO Brc1ccc(C[N+]2(Cc3ccc(Br)cc3)CCCC2)cc1 ZINC000072427461 558988606 /nfs/dbraw/zinc/98/86/06/558988606.db2.gz SOAACVYTHKXLEE-UHFFFAOYSA-N 1 0 410.173 5.522 50 5 HKBARO Cc1cccc(Cn2cccc2C[N@@H+](CCC(C)C)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000096299892 568722965 /nfs/dbraw/zinc/72/29/65/568722965.db2.gz YKXXVDHTBRTVGG-UHFFFAOYSA-N 1 0 405.542 5.801 50 5 HKBARO c1cc2ccc3ccc(C[N@@H+]4CCN5CCC[C@@H]5[C@H]4C4CCCCC4)c4ccc(c1)c2c34 ZINC000101646122 569008160 /nfs/dbraw/zinc/00/81/60/569008160.db2.gz XARCLUDUPOZWLO-POURPWNDSA-N 1 0 422.616 6.813 50 5 HKBARO C[N@H+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccccc3)[C@@H]2C1 ZINC000105972915 560877975 /nfs/dbraw/zinc/87/79/75/560877975.db2.gz NHEVDTXSNBOERE-LDYMQWDOSA-N 1 0 424.504 5.157 50 5 HKBARO c1cc2ccc3ccc(C[N@@H+]4CCN5CCC[C@H]5[C@H]4C4CCCCC4)c4ccc(c1)c2c34 ZINC000135879979 569359367 /nfs/dbraw/zinc/35/93/67/569359367.db2.gz XARCLUDUPOZWLO-BHBYDHKZSA-N 1 0 422.616 6.813 50 5 HKBARO Cc1ccc2c(c1)c(-c1c(C)cc(C)cc1C)c1cc(C)ccc1[n+]2-c1ccccc1 ZINC000207120699 568443115 /nfs/dbraw/zinc/44/31/15/568443115.db2.gz JDZYETJLEQJCAU-UHFFFAOYSA-N 1 0 402.561 7.479 50 5 HKBARO O=[N+]([O-])c1ccc(-c2ccc(CN3CC[N@@H+]4CCC[C@@H]4[C@H]3C3CCCCC3)o2)cc1 ZINC000243892557 569003989 /nfs/dbraw/zinc/00/39/89/569003989.db2.gz AISJZLDKTZIPOX-ISKFKSNPSA-N 1 0 409.530 5.084 50 5 HKBARO O=[N+]([O-])c1ccc(-c2ccc(CN3CC[N@@H+]4CCC[C@H]4[C@@H]3C3CCCCC3)o2)cc1 ZINC000243892558 569003922 /nfs/dbraw/zinc/00/39/22/569003922.db2.gz AISJZLDKTZIPOX-UPVQGACJSA-N 1 0 409.530 5.084 50 5 HKBARO C[N@H+]1C/C(=C/c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccccc3)[C@H]2C1 ZINC000245256068 571220866 /nfs/dbraw/zinc/22/08/66/571220866.db2.gz NHEVDTXSNBOERE-ZYOVPZJFSA-N 1 0 424.504 5.157 50 5 HKBARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccccc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000248027570 559260064 /nfs/dbraw/zinc/26/00/64/559260064.db2.gz NAWJCFHFONIOEE-CXVLVDDRSA-N 1 0 415.532 5.297 50 5 HKBARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccccc3)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000248027572 559260078 /nfs/dbraw/zinc/26/00/78/559260078.db2.gz NAWJCFHFONIOEE-KIBIPHAFSA-N 1 0 415.532 5.297 50 5 HKBARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccccc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000248027574 559259983 /nfs/dbraw/zinc/25/99/83/559259983.db2.gz NAWJCFHFONIOEE-QECWJDIYSA-N 1 0 415.532 5.297 50 5 HKBARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccccc3)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000248027577 559260012 /nfs/dbraw/zinc/26/00/12/559260012.db2.gz NAWJCFHFONIOEE-RFJFUGTDSA-N 1 0 415.532 5.297 50 5 HKBARO C[N@+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(CSCc3ccccc3)o1)CCC2 ZINC000252441175 569285623 /nfs/dbraw/zinc/28/56/23/569285623.db2.gz JICURWIMSUPWMV-JLRUASKGSA-N 1 0 414.591 5.279 50 5 biogenic HKBARO C[N@@+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(CSCc3ccccc3)o1)CCC2 ZINC000252441176 569285745 /nfs/dbraw/zinc/28/57/45/569285745.db2.gz JICURWIMSUPWMV-KJWPAHLWSA-N 1 0 414.591 5.279 50 5 biogenic HKBARO CC(/C=C/c1ccc2ccccc2c1)=C\C(=O)OC[C@H]1CCC[N@+]2(C)CCCC[C@@H]12 ZINC000253390554 569364970 /nfs/dbraw/zinc/36/49/70/569364970.db2.gz UUCPKRZOLZKWCY-PADCKCRSSA-N 1 0 404.574 5.752 50 5 biogenic HKBARO CC(/C=C/c1ccc2ccccc2c1)=C\C(=O)OC[C@H]1CCC[N@@+]2(C)CCCC[C@@H]12 ZINC000253390556 519346277 /nfs/dbraw/zinc/34/62/77/519346277.db2.gz UUCPKRZOLZKWCY-WAILAACHSA-N 1 0 404.574 5.752 50 5 biogenic HKBARO CC[N+](CC)(CCOC(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000670422175 568824337 /nfs/dbraw/zinc/82/43/37/568824337.db2.gz PIMOAYBPNAWUAH-UHFFFAOYSA-N 1 0 402.558 5.419 50 5 HKBARO