smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C[C@@H]2c3ccc(O)cc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209477166 717161202 /nfs/dbraw/zinc/16/12/02/717161202.db2.gz ZYRPWNDVFDXCNJ-XZOQPEGZSA-O 1 0 439.963 4.082 1 5 IIBFRO C[N@@+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000261141037 717179265 /nfs/dbraw/zinc/17/92/65/717179265.db2.gz NBVYRBDIADJELP-NJHZRGNWSA-O 1 0 442.583 4.253 1 5 IIBFRO O=C1Nc2cccc3c2[C@@]1(CCCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)CCC3 ZINC000013473691 562988413 /nfs/dbraw/zinc/98/84/13/562988413.db2.gz APZGUZGUBUKLKQ-RUZDIDTESA-N 1 0 434.540 4.114 1 5 IIBFRO CC[NH+](CC)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@H]([N+](=O)[O-])C(C)(C)O2 ZINC000028705818 563061988 /nfs/dbraw/zinc/06/19/88/563061988.db2.gz RYLSKGPBVSHQNU-FQEVSTJZSA-N 1 0 439.512 4.059 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1cccc2cc3ccc(I)cc3nc21 ZINC000040380139 563099594 /nfs/dbraw/zinc/09/95/94/563099594.db2.gz AFMVLQFNJOFBGD-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO O=[N+]([O-])c1cccc(OCc2nc3c(cccc3OCCC[NH2+]Cc3cccnc3)o2)c1 ZINC000064532165 563154964 /nfs/dbraw/zinc/15/49/64/563154964.db2.gz JYCZWBBLXIQIRT-UHFFFAOYSA-N 1 0 434.452 4.269 1 5 IIBFRO O=C1C[C@@H]2OCC=C3C[N@+]4(CC5CCCCC5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000299812693 717180620 /nfs/dbraw/zinc/18/06/20/717180620.db2.gz LUKZBVLMTSSIFN-VRJZGZEMSA-N 1 0 431.600 4.188 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1ccc(I)c2cc3ccccc3nc12 ZINC000040848920 563107873 /nfs/dbraw/zinc/10/78/73/563107873.db2.gz YINZEKFSQJPJBB-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO CN(C)C1=[NH+]c2ccccc2[C@@H](CC(=O)NCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000049844828 563140429 /nfs/dbraw/zinc/14/04/29/563140429.db2.gz HCOLRSVHDDZVKO-HSZRJFAPSA-N 1 0 443.507 4.412 1 5 in-vivo IIBFRO O=C(CC[NH+]1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258319 563196581 /nfs/dbraw/zinc/19/65/81/563196581.db2.gz VMPADCIHBAIVJF-UHFFFAOYSA-N 1 0 439.519 4.297 1 5 IIBFRO C[N+]1(CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)CCCC1 ZINC000096258309 563196592 /nfs/dbraw/zinc/19/65/92/563196592.db2.gz BDUDWPYTOJWNKS-UHFFFAOYSA-O 1 0 440.527 4.051 1 5 IIBFRO C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1 ZINC000073196762 717134268 /nfs/dbraw/zinc/13/42/68/717134268.db2.gz ZZAVQSJREUCADH-XUGYUHTKSA-N 1 0 448.631 4.178 1 5 IIBFRO CC(C)n1nc(C(=O)NCC2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21 ZINC000006717470 562948193 /nfs/dbraw/zinc/94/81/93/562948193.db2.gz FWCCAIJRQHYBFE-UHFFFAOYSA-N 1 0 449.555 4.210 1 5 IIBFRO [NH3+]CC1CCC(CNc2nc(NCc3cccc(Cl)c3Cl)ncc2[N+](=O)[O-])CC1 ZINC000028898532 563068947 /nfs/dbraw/zinc/06/89/47/563068947.db2.gz ZDPPDDUFJSLJBY-UHFFFAOYSA-N 1 0 439.347 4.481 1 5 IIBFRO C[N+]1(C[C@H]2c3ccc(O)cc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209477133 717161176 /nfs/dbraw/zinc/16/11/76/717161176.db2.gz ZYRPWNDVFDXCNJ-PKTZIBPZSA-O 1 0 439.963 4.082 1 5 IIBFRO C[N@@+]1(CCc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000253684847 717168031 /nfs/dbraw/zinc/16/80/31/717168031.db2.gz RKQTVVAARMPEBJ-SUYBVONHSA-O 1 0 426.584 4.417 1 5 IIBFRO CCN1C(N2CCCCC2)=[NH+]c2ccccc2[C@H]1CC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000045337389 563131599 /nfs/dbraw/zinc/13/15/99/563131599.db2.gz YAOXFFYENABBKR-JOCHJYFZSA-N 1 0 435.528 4.151 1 5 IIBFRO CC[NH+](CC)CCn1nc2c3c1ccc(CNC(=O)OC)c3sc1ccc(O)cc21 ZINC000000838526 562919317 /nfs/dbraw/zinc/91/93/17/562919317.db2.gz DRAPHKVRKJFUQE-UHFFFAOYSA-N 1 0 426.542 4.308 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1cccc2cc3cc(I)ccc3nc21 ZINC000040848930 563107852 /nfs/dbraw/zinc/10/78/52/563107852.db2.gz JJIUNBCSAZLLJV-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO CCN1C(N2CCCCC2)=[NH+]c2ccccc2[C@@H]1CC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000045337391 563131581 /nfs/dbraw/zinc/13/15/81/563131581.db2.gz YAOXFFYENABBKR-QFIPXVFZSA-N 1 0 435.528 4.151 1 5 IIBFRO CCCCn1c(=O)c2ccc(NCC[NH+](C)C)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000045484186 563134239 /nfs/dbraw/zinc/13/42/39/563134239.db2.gz IFGUVRNUDALBOV-UHFFFAOYSA-N 1 0 432.524 4.205 1 5 IIBFRO O=[N+]([O-])c1ccccc1N1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000064559132 563155940 /nfs/dbraw/zinc/15/59/40/563155940.db2.gz ZISQXFRQGSYGQN-UHFFFAOYSA-N 1 0 425.920 4.421 1 5 IIBFRO C[NH+]1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1 ZINC000095574885 563185441 /nfs/dbraw/zinc/18/54/41/563185441.db2.gz DMPNZWATLDPOGT-UHFFFAOYSA-N 1 0 447.369 4.333 1 5 IIBFRO CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](C[NH+]1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000028367991 563053699 /nfs/dbraw/zinc/05/36/99/563053699.db2.gz LOWHYEVMLNYNLM-HXUWFJFHSA-N 1 0 435.446 4.452 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1cccc2cc3cccc(I)c3nc21 ZINC000040847160 563107605 /nfs/dbraw/zinc/10/76/05/563107605.db2.gz OMMGMZOICVFHOW-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 ZINC000043061573 563117685 /nfs/dbraw/zinc/11/76/85/563117685.db2.gz UQSRLNYPAPLJBP-CMAULLTDSA-N 1 0 440.610 4.398 1 5 IIBFRO NC(=[NH2+])c1cccc(OCCCOc2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000045167820 563122451 /nfs/dbraw/zinc/12/24/51/563122451.db2.gz DEVXWAZDSRFRCW-UHFFFAOYSA-N 1 0 449.467 4.371 1 5 IIBFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncc1c(N)nc(-c3ccncc3)cc12 ZINC000045259235 563127571 /nfs/dbraw/zinc/12/75/71/563127571.db2.gz JHRBNIITDPSBMU-UHFFFAOYSA-N 1 0 429.524 4.156 1 5 IIBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H]([NH3+])CC(C)C)c4)cc3c2cc1OC ZINC000049068716 563137588 /nfs/dbraw/zinc/13/75/88/563137588.db2.gz YPVWKNICBVIRFI-MRXNPFEDSA-N 1 0 447.539 4.197 1 5 IIBFRO C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000034802142 717124621 /nfs/dbraw/zinc/12/46/21/717124621.db2.gz RKQTVVAARMPEBJ-SYQKMTEESA-O 1 0 426.584 4.417 1 5 IIBFRO C[C@@H]1CCC[N@@H+]1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1 ZINC000013674357 563000394 /nfs/dbraw/zinc/00/03/94/563000394.db2.gz XUJDKFIEXNZSEL-CQSZACIVSA-N 1 0 425.445 4.283 1 5 IIBFRO C[N+]1(CCc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000034802141 717124483 /nfs/dbraw/zinc/12/44/83/717124483.db2.gz RKQTVVAARMPEBJ-PAMMARIWSA-O 1 0 426.584 4.417 1 5 IIBFRO COc1cc2c(C(=O)OCC[NH+](C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000028385431 563054169 /nfs/dbraw/zinc/05/41/69/563054169.db2.gz AZFPIZBTEHDQQX-UHFFFAOYSA-N 1 0 448.475 4.006 1 5 IIBFRO O=C(CCC[NH+]1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258304 563196589 /nfs/dbraw/zinc/19/65/89/563196589.db2.gz ALKHOFYVGYELHW-UHFFFAOYSA-N 1 0 439.519 4.297 1 5 IIBFRO C[N+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000034802156 717124693 /nfs/dbraw/zinc/12/46/93/717124693.db2.gz NBVYRBDIADJELP-KZQYXEPFSA-O 1 0 442.583 4.253 1 5 IIBFRO [NH3+]CC1CCC(CNc2nc(NCc3ccccc3C(F)(F)F)ncc2[N+](=O)[O-])CC1 ZINC000028898443 563068835 /nfs/dbraw/zinc/06/88/35/563068835.db2.gz ARVQSIYISUWHIO-UHFFFAOYSA-N 1 0 438.454 4.193 1 5 IIBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])CC(C)C)c4)cc3c2cc1OC ZINC000049069022 563137520 /nfs/dbraw/zinc/13/75/20/563137520.db2.gz YPVWKNICBVIRFI-INIZCTEOSA-N 1 0 447.539 4.197 1 5 IIBFRO COc1ccccc1N1CC[NH+](CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000013441299 562986306 /nfs/dbraw/zinc/98/63/06/562986306.db2.gz ZOLLYWYZUBUMOY-UHFFFAOYSA-N 1 0 436.512 4.403 1 5 IIBFRO O=C1NC(=O)c2c3c4cccc5c4n(c3c3[nH]c4cc(C[NH+]6CCC6)ccc4c3c21)CCC5 ZINC000014945587 563015366 /nfs/dbraw/zinc/01/53/66/563015366.db2.gz LSBFODWZQBUGEH-UHFFFAOYSA-N 1 0 434.499 4.465 1 5 IIBFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000026502714 563032769 /nfs/dbraw/zinc/03/27/69/563032769.db2.gz NSFWVTULGMSGPJ-UHFFFAOYSA-N 1 0 432.406 4.410 1 5 IIBFRO [NH3+]CC1CCC(CNc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1 ZINC000028898593 563068950 /nfs/dbraw/zinc/06/89/50/563068950.db2.gz PCDRKUYQBURZHB-UHFFFAOYSA-N 1 0 439.347 4.481 1 5 IIBFRO C[NH+](C)CCn1c(=O)c2c3c4ccc(F)cc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000039365320 563099165 /nfs/dbraw/zinc/09/91/65/563099165.db2.gz SCZAVLMLUROKQX-UHFFFAOYSA-N 1 0 431.423 4.189 1 5 IIBFRO COc1cc2c(ccc3c(CC[N+](C)(C)C)c(Br)c(O)c(OC)c23)cc1O ZINC000103169960 717146179 /nfs/dbraw/zinc/14/61/79/717146179.db2.gz DVUHDMJCZXLZGI-UHFFFAOYSA-O 1 0 435.338 4.433 1 5 IIBFRO CN1c2ccccc2C(c2ccccc2)=[NH+]C[C@H]1CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013525974 562991645 /nfs/dbraw/zinc/99/16/45/562991645.db2.gz AFTQTQYOCCPHGK-OAQYLSRUSA-N 1 0 428.492 4.071 1 5 IIBFRO [NH3+]CC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+](=O)[O-])CC1 ZINC000028898538 563068937 /nfs/dbraw/zinc/06/89/37/563068937.db2.gz ADURJIGIBOQRQJ-UHFFFAOYSA-N 1 0 439.347 4.481 1 5 IIBFRO C[N@+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000261141038 717178913 /nfs/dbraw/zinc/17/89/13/717178913.db2.gz NBVYRBDIADJELP-OOWIMERYSA-O 1 0 442.583 4.253 1 5 IIBFRO COC(=O)C1=C(C)N(CC[NH+](C)C)c2ccccc2S[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027720713 563045900 /nfs/dbraw/zinc/04/59/00/563045900.db2.gz JTOAMNKQXXGKQO-OAQYLSRUSA-N 1 0 427.526 4.257 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1cccc2cc3c(I)cccc3nc21 ZINC000040874250 563109271 /nfs/dbraw/zinc/10/92/71/563109271.db2.gz HGAGYZXUFHTUIM-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3 ZINC000014945562 563015321 /nfs/dbraw/zinc/01/53/21/563015321.db2.gz BMOCFBZBVQDGBM-UHFFFAOYSA-N 1 0 448.404 4.435 1 5 IIBFRO CC[NH+](CC)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C=C([N+](=O)[O-])C(C)(C)O2 ZINC000028705795 563061986 /nfs/dbraw/zinc/06/19/86/563061986.db2.gz FEWGEWRIPSGAMQ-UHFFFAOYSA-N 1 0 437.496 4.489 1 5 IIBFRO O=C(CCC[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258307 563196531 /nfs/dbraw/zinc/19/65/31/563196531.db2.gz IZZCMVUZYQICIU-UHFFFAOYSA-O 1 0 448.506 4.189 1 5 IIBFRO Cc1cccc2c1cc(C(=O)NCc1cccc([N+](=O)[O-])c1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000003831871 562939073 /nfs/dbraw/zinc/93/90/73/562939073.db2.gz WTHMBUSTJLZMDE-UHFFFAOYSA-N 1 0 441.491 4.120 1 5 IIBFRO CCCNc1cc(NCCSCc2ccc(C[NH+](C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013726485 563001390 /nfs/dbraw/zinc/00/13/90/563001390.db2.gz JONYPUKQVRMTRD-UHFFFAOYSA-N 1 0 437.522 4.325 1 5 IIBFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000029332342 563078178 /nfs/dbraw/zinc/07/81/78/563078178.db2.gz GGALRHLPJFYVOQ-GPBDPULRSA-N 1 0 445.559 4.467 1 5 IIBFRO C[N@@+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000253684840 717167978 /nfs/dbraw/zinc/16/79/78/717167978.db2.gz RKQTVVAARMPEBJ-MXBOTTGLSA-O 1 0 426.584 4.417 1 5 IIBFRO C[NH+](C)CCCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5[nH]c4c21)C(=O)NC3 ZINC000014944019 563015223 /nfs/dbraw/zinc/01/52/23/563015223.db2.gz DHQLGAWFRCPBAU-UHFFFAOYSA-N 1 0 428.492 4.035 1 5 IIBFRO C[NH+](C)CCn1c(=O)c2c3c4cc(F)ccc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000058506711 563143802 /nfs/dbraw/zinc/14/38/02/563143802.db2.gz GAZXQZAAZQGUAS-UHFFFAOYSA-N 1 0 431.423 4.189 1 5 IIBFRO COc1cccc([N+](=O)[O-])c1OCC[NH2+]CCOc1ccccc1OCc1ccccc1 ZINC000064415798 563152885 /nfs/dbraw/zinc/15/28/85/563152885.db2.gz LYVYZEAKTYROJI-UHFFFAOYSA-N 1 0 438.480 4.230 1 5 IIBFRO C[NH+](C)CCCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(OC(=O)C(C)(C)C)cc21 ZINC000027094109 563039480 /nfs/dbraw/zinc/03/94/80/563039480.db2.gz YCBWTIFJTGNOFT-UHFFFAOYSA-N 1 0 437.500 4.482 1 5 IIBFRO CC[NH+](CC)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@@H]([N+](=O)[O-])C(C)(C)O2 ZINC000028705820 563061978 /nfs/dbraw/zinc/06/19/78/563061978.db2.gz RYLSKGPBVSHQNU-HXUWFJFHSA-N 1 0 439.512 4.059 1 5 IIBFRO COc1c(OCCF)cccc1C(=O)C1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000040422912 563102523 /nfs/dbraw/zinc/10/25/23/563102523.db2.gz VSDLSICGFMFZRC-UHFFFAOYSA-N 1 0 430.476 4.089 1 5 IIBFRO O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)C2)o1 ZINC000028961937 563070794 /nfs/dbraw/zinc/07/07/94/563070794.db2.gz AYYDKEZKHJTZMR-QHCPKHFHSA-N 1 0 432.480 4.376 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1cc(I)cc2cc3ccccc3nc21 ZINC000040380333 563099615 /nfs/dbraw/zinc/09/96/15/563099615.db2.gz DXISLFWNKJKSMQ-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)C2)o1 ZINC000028961932 563070807 /nfs/dbraw/zinc/07/08/07/563070807.db2.gz AYYDKEZKHJTZMR-HSZRJFAPSA-N 1 0 432.480 4.376 1 5 IIBFRO O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2[NH2+]Cc2cccc3ccccc32)cc1 ZINC000036476047 563095388 /nfs/dbraw/zinc/09/53/88/563095388.db2.gz ZAUDZTWLAQYJHY-DHIUTWEWSA-N 1 0 439.537 4.127 1 5 IIBFRO C[N+]1(C[C@H]2c3ccc(O)cc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209477200 717161145 /nfs/dbraw/zinc/16/11/45/717161145.db2.gz ZYRPWNDVFDXCNJ-GOTSBHOMSA-O 1 0 439.963 4.082 1 5 IIBFRO CCCCn1c(=O)c2cc(NCC[NH+](C)C)ccc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040421771 563102288 /nfs/dbraw/zinc/10/22/88/563102288.db2.gz BKEDARFGTIXHAP-UHFFFAOYSA-N 1 0 432.524 4.205 1 5 IIBFRO COc1cc2c3c(cc4c5c(ccc4c3c1OC)OCO5)N(CC[NH+]1CCCCC1)C2=O ZINC000040880588 563109765 /nfs/dbraw/zinc/10/97/65/563109765.db2.gz VLBGOZABSUWQNZ-UHFFFAOYSA-N 1 0 434.492 4.185 1 5 IIBFRO O=C1Nc2cccc3c2[C@]1(CCCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)CCC3 ZINC000013473690 562988439 /nfs/dbraw/zinc/98/84/39/562988439.db2.gz APZGUZGUBUKLKQ-VWLOTQADSA-N 1 0 434.540 4.114 1 5 IIBFRO CC(=O)Nc1ccc(-c2nc3c(C(=O)NCC[NH+](C)C)cccc3c3ccccc32)cc1 ZINC000027879090 563047763 /nfs/dbraw/zinc/04/77/63/563047763.db2.gz HXHZMWBGUMFCHQ-UHFFFAOYSA-N 1 0 426.520 4.305 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1c2ccccc2nc2ccc(I)cc21 ZINC000040874252 563109262 /nfs/dbraw/zinc/10/92/62/563109262.db2.gz VOBRTBYHSPUOFP-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO CCOC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CC[NH+](CC)CC)[nH]c4c2c1 ZINC000027548553 563043443 /nfs/dbraw/zinc/04/34/43/563043443.db2.gz KDBYLCAGGWXYOJ-UHFFFAOYSA-N 1 0 439.472 4.456 1 5 IIBFRO OCCNCC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027652323 563045262 /nfs/dbraw/zinc/04/52/62/563045262.db2.gz PNOLZGHEBLRERG-BGABXYSRSA-N 1 0 449.558 4.357 1 5 IIBFRO C[N+]1(C[C@@H]2c3ccc(O)cc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209477103 717161142 /nfs/dbraw/zinc/16/11/42/717161142.db2.gz ZYRPWNDVFDXCNJ-DHIUTWEWSA-O 1 0 439.963 4.082 1 5 IIBFRO O=C1C[C@@H]2OCC=C3C[N@@+]4(CC5CCCCC5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000299812694 717180592 /nfs/dbraw/zinc/18/05/92/717180592.db2.gz LUKZBVLMTSSIFN-ZNMPXEMHSA-N 1 0 431.600 4.188 1 5 IIBFRO Cn1c2ccccc2c2c3c(cccc31)c1cc(/C=C/C(=O)N3CCOCC3)ccc1[n+]2C ZINC000013675624 563000452 /nfs/dbraw/zinc/00/04/52/563000452.db2.gz MSFKZNOBXNRNJW-ACCUITESSA-N 1 0 436.535 4.334 1 5 IIBFRO O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CC[NH2+]CC4)cc32)c1 ZINC000071296794 563161813 /nfs/dbraw/zinc/16/18/13/563161813.db2.gz UVLXHPUXQLJCPN-UHFFFAOYSA-N 1 0 431.418 4.184 1 5 IIBFRO C[N@+]1(CCc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000253684835 717167749 /nfs/dbraw/zinc/16/77/49/717167749.db2.gz RKQTVVAARMPEBJ-HVNZXBJASA-O 1 0 426.584 4.417 1 5 IIBFRO [NH3+]CC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+](=O)[O-])CC1 ZINC000028898550 563068952 /nfs/dbraw/zinc/06/89/52/563068952.db2.gz SUFSJERCNYBASZ-UHFFFAOYSA-N 1 0 439.347 4.481 1 5 IIBFRO C[N+](C)(CCNC(=O)c1cccc2cc3ccccc3nc21)Cc1ccc([N+](=O)[O-])cc1 ZINC000005822622 562944832 /nfs/dbraw/zinc/94/48/32/562944832.db2.gz UPKOHMNPHUSQIP-UHFFFAOYSA-O 1 0 429.500 4.303 1 5 IIBFRO CCOc1cc(C[NH+]2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC ZINC000049020169 563135582 /nfs/dbraw/zinc/13/55/82/563135582.db2.gz VJSJPWFDQKGSJE-UHFFFAOYSA-N 1 0 426.473 4.220 1 5 in-vitro IIBFRO COc1ccc2c(c1)c(CC(=O)OCC[N+](C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000049069804 717129733 /nfs/dbraw/zinc/12/97/33/717129733.db2.gz TZKVPPMDTCPZAQ-UHFFFAOYSA-N 1 0 443.951 4.092 1 5 IIBFRO C[NH+](C)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(OC(=O)c3ccccc3)cc21 ZINC000027546424 563043445 /nfs/dbraw/zinc/04/34/45/563043445.db2.gz SXWWHHIGJHJDTB-UHFFFAOYSA-N 1 0 443.463 4.360 1 5 IIBFRO Cc1cc(NCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1 ZINC000031561759 563083385 /nfs/dbraw/zinc/08/33/85/563083385.db2.gz QMCHYTVPUAJEMM-UHFFFAOYSA-N 1 0 445.567 4.426 1 5 in-man IIBFRO C[NH+](C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc32)c(F)c1 ZINC000073163821 563169587 /nfs/dbraw/zinc/16/95/87/563169587.db2.gz OZZCHQRAYPMEEI-UHFFFAOYSA-N 1 0 443.486 4.391 1 5 IIBFRO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000003814219 562938478 /nfs/dbraw/zinc/93/84/78/562938478.db2.gz CLCFZEJHDXQFNI-UHFFFAOYSA-N 1 0 427.888 4.147 1 5 IIBFRO C[N+](C)(CCNC(=O)c1cccc2cc3ccccc3nc21)Cc1ccc([N+](=O)[O-])s1 ZINC000005822966 562944913 /nfs/dbraw/zinc/94/49/13/562944913.db2.gz PFQNRRZXGGMYKN-UHFFFAOYSA-O 1 0 435.529 4.364 1 5 IIBFRO CN1c2ccccc2C(c2ccccc2)=[NH+]C[C@@H]1CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013525970 562991634 /nfs/dbraw/zinc/99/16/34/562991634.db2.gz AFTQTQYOCCPHGK-NRFANRHFSA-N 1 0 428.492 4.071 1 5 IIBFRO CNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)C[NH3+])cc2)n1 ZINC000072119971 563163815 /nfs/dbraw/zinc/16/38/15/563163815.db2.gz WUSCPTHPSVBMDB-UHFFFAOYSA-N 1 0 449.514 4.103 1 5 IIBFRO O=C1C[C@@H]2OCC=C3C[N+]4(CC5CCCCC5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000027437302 717114660 /nfs/dbraw/zinc/11/46/60/717114660.db2.gz LUKZBVLMTSSIFN-OPZGMFQTSA-N 1 0 431.600 4.188 1 5 IIBFRO C[N+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000034802155 717124528 /nfs/dbraw/zinc/12/45/28/717124528.db2.gz NBVYRBDIADJELP-ZGAORZAOSA-O 1 0 442.583 4.253 1 5 IIBFRO CC[NH+](CC)CCOc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000001647517 562923721 /nfs/dbraw/zinc/92/37/21/562923721.db2.gz AOVDCRLGQWABSP-UHFFFAOYSA-N 1 0 433.464 4.269 1 5 IIBFRO C[N@+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000253684843 717167889 /nfs/dbraw/zinc/16/78/89/717167889.db2.gz RKQTVVAARMPEBJ-NEEKEDPPSA-O 1 0 426.584 4.417 1 5 IIBFRO O=C(OC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)c1ccccc1 ZINC000013835331 563012147 /nfs/dbraw/zinc/01/21/47/563012147.db2.gz OSRRPPAVDDEACA-UHFFFAOYSA-N 1 0 446.503 4.039 1 5 IIBFRO CC[NH+](CC)CCNC(=O)c1c(I)ccc2cc3ccccc3nc21 ZINC000040976669 563115397 /nfs/dbraw/zinc/11/53/97/563115397.db2.gz AZAAGHKZRWYXAI-UHFFFAOYSA-N 1 0 447.320 4.064 1 5 IIBFRO O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21 ZINC000043067328 563117914 /nfs/dbraw/zinc/11/79/14/563117914.db2.gz WXIPHGJGJFDRNH-AUSLDBMVSA-N 1 0 440.563 4.298 1 5 IIBFRO C[N@+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000253684631 717167935 /nfs/dbraw/zinc/16/79/35/717167935.db2.gz NBVYRBDIADJELP-VVFBEHOQSA-O 1 0 442.583 4.253 1 5 IIBFRO C[NH+](C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1 ZINC000028898815 563068951 /nfs/dbraw/zinc/06/89/51/563068951.db2.gz JIEPFEWJSJUYOR-UHFFFAOYSA-N 1 0 432.956 4.430 1 5 IIBFRO CN(C)C1=[NH+]c2ccccc2[C@H](CC(=O)NCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000049844827 563140407 /nfs/dbraw/zinc/14/04/07/563140407.db2.gz HCOLRSVHDDZVKO-QHCPKHFHSA-N 1 0 443.507 4.412 1 5 in-vivo IIBFRO C[N@@+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000253684627 717167834 /nfs/dbraw/zinc/16/78/34/717167834.db2.gz NBVYRBDIADJELP-FKAPRUDGSA-O 1 0 442.583 4.253 1 5 IIBFRO COC(=O)C1=C(C)N(CC[NH+](C)C)c2ccccc2S[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027720718 563045859 /nfs/dbraw/zinc/04/58/59/563045859.db2.gz JTOAMNKQXXGKQO-NRFANRHFSA-N 1 0 427.526 4.257 1 5 IIBFRO CC[n+]1c2cc(N)ccc2c2ccc(NC(=O)CCCC(N)=O)cc2c1-c1ccccc1 ZINC000028821299 563065393 /nfs/dbraw/zinc/06/53/93/563065393.db2.gz GLTAAXKOGKKPRM-UHFFFAOYSA-O 1 0 427.528 4.144 1 5 IIBFRO CC[NH+](CC)CCC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258322 563196549 /nfs/dbraw/zinc/19/65/49/563196549.db2.gz LTWZXZXZDDZMED-UHFFFAOYSA-N 1 0 427.508 4.153 1 5 IIBFRO