smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCn1c2ncn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c(=O)n(CCCC)c1=O ZINC000028233276 563051932 /nfs/dbraw/zinc/05/19/32/563051932.db2.gz PLKQOVPUGHYTLF-UHFFFAOYSA-N 0 0 449.489 2.105 1 5 IEBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000028861900 563066711 /nfs/dbraw/zinc/06/67/11/563066711.db2.gz JMUYLWKUOFMODF-HNNXBMFYSA-N 0 0 447.423 2.115 1 5 IEBFRN COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)CN1CCOCC1)CC2 ZINC000035034013 563089015 /nfs/dbraw/zinc/08/90/15/563089015.db2.gz ZTHLKVFSDFDVIS-HSZRJFAPSA-N 0 0 441.484 2.418 1 5 IEBFRN CCCCO[C@H](COCn1nnc2ccccc21)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040878968 563109640 /nfs/dbraw/zinc/10/96/40/563109640.db2.gz AXOPJLHHZCBHNN-QGZVFWFLSA-O 0 0 445.477 2.431 1 5 IEBFRN COc1ccccc1-n1c(-c2ccc([N+](=O)[O-])cc2)cn2c1nc1c2c(=O)[nH]c(=O)n1C ZINC000045291713 563128842 /nfs/dbraw/zinc/12/88/42/563128842.db2.gz CVECIYWHVUKPBR-UHFFFAOYSA-N 0 0 432.396 2.249 1 5 IEBFRN O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000064527638 563154566 /nfs/dbraw/zinc/15/45/66/563154566.db2.gz XWKVMAJFOFFXML-GOSISDBHSA-N 0 0 442.413 2.158 1 5 IEBFRN O=[N+]([O-])c1cccc(Cn2cc(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 ZINC000084617380 563174454 /nfs/dbraw/zinc/17/44/54/563174454.db2.gz ZIZJJCKYDLKKND-FQEVSTJZSA-N 0 0 441.398 2.235 1 5 IEBFRN O=[N+]([O-])c1ccc(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 ZINC000084617383 563174499 /nfs/dbraw/zinc/17/44/99/563174499.db2.gz WUIMIUNAUVMSSQ-HXUWFJFHSA-N 0 0 441.398 2.235 1 5 IEBFRN C[C@@H]1Cc2ccccc2N1C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095602467 563193193 /nfs/dbraw/zinc/19/31/93/563193193.db2.gz NBQGWRXADUZSSE-CYBMUJFWSA-N 0 0 431.470 2.096 1 5 IEBFRN O=C(N[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])cc3c2N(CC3)C1=O)c1cccnc1 ZINC000013835627 563012143 /nfs/dbraw/zinc/01/21/43/563012143.db2.gz NIOKUDYXQCLMCD-NRFANRHFSA-N 0 0 427.420 2.486 1 5 IEBFRN CCCCO[C@@H](COCn1nnc2ccccc21)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040878964 563109645 /nfs/dbraw/zinc/10/96/45/563109645.db2.gz AXOPJLHHZCBHNN-KRWDZBQOSA-O 0 0 445.477 2.431 1 5 IEBFRN O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc2[nH]c(-c3ccccn3)nc21 ZINC000071330333 563162493 /nfs/dbraw/zinc/16/24/93/563162493.db2.gz NUBXZQRKWBFRNL-UYAOXDASSA-N 0 0 433.424 2.357 1 5 IEBFRN CS(=O)(=O)c1ccc(C(=O)NCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000095601478 563192876 /nfs/dbraw/zinc/19/28/76/563192876.db2.gz UMPFZEIIFBTWPW-UHFFFAOYSA-N 0 0 449.529 2.203 1 5 IEBFRN CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000095603493 563193496 /nfs/dbraw/zinc/19/34/96/563193496.db2.gz XMJOPOZJESZHAF-UHFFFAOYSA-N 0 0 431.470 2.098 1 5 IEBFRN O=C(C[C@@H]1NC(=O)NC1=O)N=c1scc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000040915145 563111253 /nfs/dbraw/zinc/11/12/53/563111253.db2.gz QBWSBOVNKNZNDF-FOVZNYCQSA-N 0 0 437.437 2.139 1 5 IEBFRN C[C@@H]1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095601152 563192720 /nfs/dbraw/zinc/19/27/20/563192720.db2.gz VTKXKEJTLSWXOV-CYBMUJFWSA-N 0 0 431.470 2.048 1 5 IEBFRN C[C@H]1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095601153 563192744 /nfs/dbraw/zinc/19/27/44/563192744.db2.gz VTKXKEJTLSWXOV-ZDUSSCGKSA-N 0 0 431.470 2.048 1 5 IEBFRN C[C@@H]1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095602145 563193085 /nfs/dbraw/zinc/19/30/85/563193085.db2.gz APLQVCRIHFLBPX-CQSZACIVSA-N 0 0 445.497 2.486 1 5 IEBFRN CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095603504 563193473 /nfs/dbraw/zinc/19/34/73/563193473.db2.gz CJDHADWSDOFIRJ-UHFFFAOYSA-N 0 0 449.529 2.155 1 5 IEBFRN O=C(C[C@@H]1NC(=O)NC1=O)N=c1scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-] ZINC000040913590 563111068 /nfs/dbraw/zinc/11/10/68/563111068.db2.gz VWCNMIPBFKVPLE-GBRDNMKLSA-N 0 0 437.437 2.139 1 5 IEBFRN COC(=O)c1ccc(Cn2c(C)c(C(=O)NCc3cccc([N+](=O)[O-])c3)sc2=O)o1 ZINC000061903562 563148000 /nfs/dbraw/zinc/14/80/00/563148000.db2.gz MROSTJNNBUMTHL-UHFFFAOYSA-N 0 0 431.426 2.484 3 5 IEBFRN COc1ccc([C@H]2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 ZINC000064527601 563154568 /nfs/dbraw/zinc/15/45/68/563154568.db2.gz ZFBMCYCIMNCHEE-LJQANCHMSA-N 0 0 427.442 2.259 1 5 IEBFRN C[C@H]1Cc2ccccc2N1C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095602468 563193241 /nfs/dbraw/zinc/19/32/41/563193241.db2.gz NBQGWRXADUZSSE-ZDUSSCGKSA-N 0 0 431.470 2.096 1 5 IEBFRN C[NH+](C)CCn1c2ccc([N+](=O)[O-])c3nc4ccc(O)cc4c(c23)n(CC[NH+](C)C)c1=O ZINC000005847469 562945184 /nfs/dbraw/zinc/94/51/84/562945184.db2.gz MZSNQZLDEPAPTH-UHFFFAOYSA-N 0 0 438.488 2.241 1 5 IEBFRN O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)c2ncccn2)cc1 ZINC000035879346 563090273 /nfs/dbraw/zinc/09/02/73/563090273.db2.gz HYJOFDMVPUFGGJ-UHFFFAOYSA-N 0 0 427.398 2.180 1 5 IEBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCO[N+](=O)[O-])[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000038732491 563098182 /nfs/dbraw/zinc/09/81/82/563098182.db2.gz VZJWYZJNEIMSFY-KRWDZBQOSA-N 0 0 435.389 2.144 1 5 IEBFRN CCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000039632360 563099265 /nfs/dbraw/zinc/09/92/65/563099265.db2.gz ZMPJLUJGNJLQPX-SFHVURJKSA-N 0 0 432.429 2.499 1 5 IEBFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[nH]c2C(=O)N[C@H](C)C(N)=O)c1 ZINC000040394951 563100620 /nfs/dbraw/zinc/10/06/20/563100620.db2.gz SOEJGQNHUGVVLE-GFCCVEGCSA-N 0 0 444.469 2.129 1 5 IEBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cn(-c3ccc(OC(F)(F)F)cc3)nn1)C2 ZINC000045245587 563126577 /nfs/dbraw/zinc/12/65/77/563126577.db2.gz SZSAXYJHYNGXBR-ZDUSSCGKSA-N 0 0 426.311 2.248 1 5 IEBFRN CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21 ZINC000066114426 563159288 /nfs/dbraw/zinc/15/92/88/563159288.db2.gz OTWARXKEWMODBL-UHFFFAOYSA-N 0 0 444.513 2.405 1 5 IEBFRN CC(C)NC(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-] ZINC000095578391 563186585 /nfs/dbraw/zinc/18/65/85/563186585.db2.gz ZTEJGTHQORYOFA-UHFFFAOYSA-N 0 0 437.460 2.268 1 5 IEBFRN O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3cccc([N+](=O)[O-])c3)CO[C@@H]21 ZINC000045259721 563127671 /nfs/dbraw/zinc/12/76/71/563127671.db2.gz QPYAYFHGPCRUDB-FCGDIQPGSA-N 0 0 428.397 2.213 1 5 IEBFRN O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000064527640 563154577 /nfs/dbraw/zinc/15/45/77/563154577.db2.gz XWKVMAJFOFFXML-SFHVURJKSA-N 0 0 442.413 2.158 1 5 IEBFRN O=[N+]([O-])c1ccc(Cn2cc(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 ZINC000084617385 563174461 /nfs/dbraw/zinc/17/44/61/563174461.db2.gz WUIMIUNAUVMSSQ-FQEVSTJZSA-N 0 0 441.398 2.235 1 5 IEBFRN O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 ZINC000013588916 562996091 /nfs/dbraw/zinc/99/60/91/562996091.db2.gz POBJRIPOMSIISZ-UHFFFAOYSA-N 0 0 440.485 2.389 1 5 IEBFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[nH]c2C(=O)N[C@@H](C)C(N)=O)c1 ZINC000040394950 563100617 /nfs/dbraw/zinc/10/06/17/563100617.db2.gz SOEJGQNHUGVVLE-LBPRGKRZSA-N 0 0 444.469 2.129 1 5 IEBFRN COc1ccc([C@@H]2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 ZINC000064527603 563154565 /nfs/dbraw/zinc/15/45/65/563154565.db2.gz ZFBMCYCIMNCHEE-IBGZPJMESA-N 0 0 427.442 2.259 1 5 IEBFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000073222066 563170606 /nfs/dbraw/zinc/17/06/06/563170606.db2.gz LEZQBKGECDFMOL-IPMKNSEASA-N 0 0 444.447 2.027 1 5 IEBFRN CC(C)NC(=O)c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000095574947 563185496 /nfs/dbraw/zinc/18/54/96/563185496.db2.gz CNDXLYXHWHHBSP-UHFFFAOYSA-N 0 0 437.460 2.268 1 5 IEBFRN COC(=O)C1=C(C(=O)OC)N(c2cccc([N+](=O)[O-])c2)CN(c2cccc([N+](=O)[O-])c2)C1 ZINC000096927599 563198188 /nfs/dbraw/zinc/19/81/88/563198188.db2.gz MHEVULXOSVFUGS-UHFFFAOYSA-N 0 0 442.384 2.387 1 5 IEBFRN COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1 ZINC000027704500 563045418 /nfs/dbraw/zinc/04/54/18/563045418.db2.gz WUOOFQMSVMOHJL-HNNXBMFYSA-N 0 0 434.880 2.470 1 5 IEBFRN COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)CN1CCOCC1)CC2 ZINC000035034017 563089010 /nfs/dbraw/zinc/08/90/10/563089010.db2.gz OKXGBATUMBFANT-HSZRJFAPSA-N 0 0 441.484 2.418 1 5 IEBFRN CCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000039632358 563099202 /nfs/dbraw/zinc/09/92/02/563099202.db2.gz ZMPJLUJGNJLQPX-GOSISDBHSA-N 0 0 432.429 2.499 1 5 IEBFRN COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1 ZINC000027704496 563045470 /nfs/dbraw/zinc/04/54/70/563045470.db2.gz WUOOFQMSVMOHJL-OAHLLOKOSA-N 0 0 434.880 2.470 1 5 IEBFRN COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ncccn4)CC3)c(N)cc1c2=O ZINC000040951536 563114019 /nfs/dbraw/zinc/11/40/19/563114019.db2.gz JISRNHGAFNGJLU-UHFFFAOYSA-N 0 0 446.511 2.408 1 5 IEBFRN O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3ccccc3nc12 ZINC000058013919 563143296 /nfs/dbraw/zinc/14/32/96/563143296.db2.gz YGPXUOAEFAHVNX-UHFFFAOYSA-N 0 0 427.508 2.400 3 5 IEBFRN O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CS[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000064527712 563154682 /nfs/dbraw/zinc/15/46/82/563154682.db2.gz CLGINEXJLMRDSY-GOSISDBHSA-N 0 0 442.413 2.158 1 5 IEBFRN Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1 ZINC000072110268 563163341 /nfs/dbraw/zinc/16/33/41/563163341.db2.gz WZDLFQBBDQTFJF-UHFFFAOYSA-N 0 0 439.472 2.459 1 5 IEBFRN O=[N+]([O-])c1cccc(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 ZINC000084617378 563174505 /nfs/dbraw/zinc/17/45/05/563174505.db2.gz ZIZJJCKYDLKKND-HXUWFJFHSA-N 0 0 441.398 2.235 1 5 IEBFRN Cn1c2cc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000013678785 563000698 /nfs/dbraw/zinc/00/06/98/563000698.db2.gz VCPSPVGCIBZGCA-UHFFFAOYSA-N 0 0 449.423 2.158 1 5 IEBFRN O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2F)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O ZINC000026468853 563032001 /nfs/dbraw/zinc/03/20/01/563032001.db2.gz XDQLNOGSJMKHKM-UHFFFAOYSA-N 0 0 430.367 2.285 1 5 IEBFRN CCOC(=O)CCCn1c(=O)c2cc3cc(OC)c(OC)cc3nc2nc1C(=O)OCC ZINC000026580096 563034205 /nfs/dbraw/zinc/03/42/05/563034205.db2.gz LWIASNOHGNIRSZ-UHFFFAOYSA-N 0 0 443.456 2.482 1 5 IEBFRN CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000095602109 563193026 /nfs/dbraw/zinc/19/30/26/563193026.db2.gz KLVSEGKGOPHXBX-UHFFFAOYSA-N 0 0 445.497 2.134 1 5 IEBFRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)C(C)(C)C ZINC000012465836 521449393 /nfs/dbraw/zinc/44/93/93/521449393.db2.gz TUESRXUNLAYQJP-NCELDCMTSA-N 0 0 440.500 2.336 1 5 IEBFRN O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CN(C(CO)CO)C3 ZINC000028761950 563063820 /nfs/dbraw/zinc/06/38/20/563063820.db2.gz CSLGBKIUJJGMCJ-UHFFFAOYSA-N 0 0 440.459 2.370 1 5 IEBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)cc2)C(=O)O1 ZINC000028861912 563066757 /nfs/dbraw/zinc/06/67/57/563066757.db2.gz BHGNFONCMPNQPZ-KRWDZBQOSA-N 0 0 445.501 2.444 1 5 IEBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCO[N+](=O)[O-])[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000038907260 563098536 /nfs/dbraw/zinc/09/85/36/563098536.db2.gz VZJWYZJNEIMSFY-QGZVFWFLSA-N 0 0 435.389 2.144 1 5 IEBFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[nH]c2C(=O)NCCC(N)=O)c1 ZINC000040405207 563101282 /nfs/dbraw/zinc/10/12/82/563101282.db2.gz YWGLKPMNDYPLCU-UHFFFAOYSA-N 0 0 444.469 2.131 1 5 IEBFRN Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3ccccc3Cl)CC2)s1 ZINC000040919020 563112025 /nfs/dbraw/zinc/11/20/25/563112025.db2.gz BGGUMINSJKHHGN-UHFFFAOYSA-N 0 0 433.881 2.463 1 5 IEBFRN CCN1c2ccccc2S(=O)(=O)N=C1N1CCN(Cc2ccc([N+](=O)[O-])s2)CC1 ZINC000064409752 563152816 /nfs/dbraw/zinc/15/28/16/563152816.db2.gz BNVVBQPJDSXVHY-UHFFFAOYSA-N 0 0 435.531 2.359 1 5 IEBFRN CC(C)N(C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1)C(C)C ZINC000095603611 563193472 /nfs/dbraw/zinc/19/34/72/563193472.db2.gz GWEOERHVBOXBKF-UHFFFAOYSA-N 0 0 439.534 2.496 1 5 IEBFRN O=c1[nH]c(=O)n(COCCO)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1S2 ZINC000013741660 563003306 /nfs/dbraw/zinc/00/33/06/563003306.db2.gz USIOQWPEAUAXIY-QGZVFWFLSA-N 0 0 442.453 2.077 1 5 IEBFRN O=C(Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21)NCCc1ccccc1 ZINC000026733850 563036002 /nfs/dbraw/zinc/03/60/02/563036002.db2.gz AUJCSLSQHFBKON-UHFFFAOYSA-N 0 0 433.424 2.160 1 5 IEBFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cncc2[N+](=O)[O-])CC1 ZINC000027988092 563048895 /nfs/dbraw/zinc/04/88/95/563048895.db2.gz MCMMLVACMKYCLB-UHFFFAOYSA-N 0 0 429.477 2.242 1 5 IEBFRN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)CN1CCOCC1)CC2 ZINC000035034011 563089036 /nfs/dbraw/zinc/08/90/36/563089036.db2.gz ZTHLKVFSDFDVIS-QHCPKHFHSA-N 0 0 441.484 2.418 1 5 IEBFRN C[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C=C1C(=O)OC[C@@]12O ZINC000038799813 563098259 /nfs/dbraw/zinc/09/82/59/563098259.db2.gz ISKLVGANHNNXLD-PNBTUHDLSA-N 0 0 431.441 2.153 1 5 IEBFRN 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