smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N[C@H]1CCOc2ccccc21 ZINC000027326390 557260114 /nfs/dbraw/zinc/26/01/14/557260114.db2.gz IDNZSAYHUKCMIZ-IBGZPJMESA-N 1 2 440.528 4.768 50 5 IJBALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3[nH+]c2N1 ZINC000001080666 568657298 /nfs/dbraw/zinc/65/72/98/568657298.db2.gz DITAWUPVWLYWLX-JOCHJYFZSA-N 1 2 425.448 4.872 50 5 IJBALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000012601674 527465416 /nfs/dbraw/zinc/46/54/16/527465416.db2.gz MFFYQUPRNWJZRX-JOCHJYFZSA-N 1 2 445.454 4.730 50 5 IJBALO CC1=C(C(=O)OC(C)C)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)n2c([nH+]c3ccccc32)N1 ZINC000009289249 569295076 /nfs/dbraw/zinc/29/50/76/569295076.db2.gz IAYJICHGIWOWDZ-LJQANCHMSA-N 1 2 426.860 4.838 50 5 IJBALO Cc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c([N+](=O)[O-])cc1C ZINC000012982789 569305735 /nfs/dbraw/zinc/30/57/35/569305735.db2.gz AVSUFRDHYQKLJX-OAQYLSRUSA-N 1 2 427.551 4.921 50 5 IJBALO Cc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c([N+](=O)[O-])cc1C ZINC000012982789 569305737 /nfs/dbraw/zinc/30/57/37/569305737.db2.gz AVSUFRDHYQKLJX-OAQYLSRUSA-N 1 2 427.551 4.921 50 5 IJBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3ncccn3)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000013395977 132346885 /nfs/dbraw/zinc/34/68/85/132346885.db2.gz PYDZMESAHTXVHJ-UHFFFAOYSA-N 1 2 441.944 4.512 50 5 IJBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N[C@@H]1CCOc2ccccc21 ZINC000027326384 557260001 /nfs/dbraw/zinc/26/00/01/557260001.db2.gz IDNZSAYHUKCMIZ-LJQANCHMSA-N 1 2 440.528 4.768 50 5 IJBALO COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1 ZINC000025180756 568646784 /nfs/dbraw/zinc/64/67/84/568646784.db2.gz DPLRILMNRYJYGJ-UHFFFAOYSA-N 1 2 444.447 4.893 50 5 IJBALO Cc1csc2nc(CSc3nc4ccccc4c4[nH+]c5ccccc5n43)cc(=O)n12 ZINC000008760752 569474265 /nfs/dbraw/zinc/47/42/65/569474265.db2.gz IYTCRRORQDAQSC-UHFFFAOYSA-N 1 2 429.530 4.706 50 5 IJBALO CNC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 ZINC000001068735 568655601 /nfs/dbraw/zinc/65/56/01/568655601.db2.gz WFJMEDXVGOSYJL-QFIPXVFZSA-N 1 2 443.463 4.548 50 5 IJBALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000029068818 569425876 /nfs/dbraw/zinc/42/58/76/569425876.db2.gz SNWKPANSYCETLB-JOCHJYFZSA-N 1 2 427.464 4.591 50 5 IJBALO COc1cc(OC)cc([C@@H](Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000012551361 522876553 /nfs/dbraw/zinc/87/65/53/522876553.db2.gz CCRRNVLSCRYERH-GOSISDBHSA-N 1 2 436.390 4.566 50 5 IJBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012797100 526085360 /nfs/dbraw/zinc/08/53/60/526085360.db2.gz ASGBSGVSFRXMSE-CYBMUJFWSA-N 1 2 438.484 4.892 50 5 IJBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012797100 526085372 /nfs/dbraw/zinc/08/53/72/526085372.db2.gz ASGBSGVSFRXMSE-CYBMUJFWSA-N 1 2 438.484 4.892 50 5 IJBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000036393989 526167477 /nfs/dbraw/zinc/16/74/77/526167477.db2.gz PPQUKZFDUPGRJB-CYBMUJFWSA-N 1 2 428.876 4.596 50 5 IJBALO Cc1ccc(-c2nn3c4ccc(NC(=O)Cn5cc[nH+]c5)cc4nc3c3ccccc32)cc1 ZINC000001297626 555689393 /nfs/dbraw/zinc/68/93/93/555689393.db2.gz CTIWTDACUSIQMK-UHFFFAOYSA-N 1 2 432.487 4.846 50 5 IJBALO O=C(CC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1 ZINC000058159065 569448842 /nfs/dbraw/zinc/44/88/42/569448842.db2.gz FCMYKKGAUBAQAB-UHFFFAOYSA-N 1 2 441.837 4.662 50 5 IJBALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000032902836 556540880 /nfs/dbraw/zinc/54/08/80/556540880.db2.gz YKRCYSZPDRUJTD-UHFFFAOYSA-N 1 2 427.464 4.513 50 5 IJBALO COc1ccc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1 ZINC000009933535 569298498 /nfs/dbraw/zinc/29/84/98/569298498.db2.gz CCWVGYSJEMHWMT-UHFFFAOYSA-N 1 2 447.535 4.500 50 5 IJBALO COc1ccc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1 ZINC000009933535 569298499 /nfs/dbraw/zinc/29/84/99/569298499.db2.gz CCWVGYSJEMHWMT-UHFFFAOYSA-N 1 2 447.535 4.500 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000033834181 556638999 /nfs/dbraw/zinc/63/89/99/556638999.db2.gz GDTJARVTKFOISF-MWTRTKDXSA-N 1 2 439.512 4.859 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000033834181 556639003 /nfs/dbraw/zinc/63/90/03/556639003.db2.gz GDTJARVTKFOISF-MWTRTKDXSA-N 1 2 439.512 4.859 50 5 IJBALO Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H](c3[nH]cc[nH+]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000225814743 569409033 /nfs/dbraw/zinc/40/90/33/569409033.db2.gz SPZLKWHFBOIQPV-HXUWFJFHSA-N 1 2 443.529 4.545 50 5 IJBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N1CCC(c2ccccc2)=N1 ZINC000008760845 569474261 /nfs/dbraw/zinc/47/42/61/569474261.db2.gz OGTXWXKUMJRZKH-UHFFFAOYSA-N 1 2 437.528 4.764 50 5 IJBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009934691 569573725 /nfs/dbraw/zinc/57/37/25/569573725.db2.gz CWNQQPKTFMQREG-UHFFFAOYSA-N 1 2 444.495 4.736 50 5 IJBALO COc1ccc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OCc1ccccc1 ZINC000009933536 569298570 /nfs/dbraw/zinc/29/85/70/569298570.db2.gz VJFCDIHDCVWOQN-UHFFFAOYSA-N 1 2 447.535 4.500 50 5 IJBALO COc1ccc(CN2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1OCc1ccccc1 ZINC000009933536 569298572 /nfs/dbraw/zinc/29/85/72/569298572.db2.gz VJFCDIHDCVWOQN-UHFFFAOYSA-N 1 2 447.535 4.500 50 5 IJBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009529499 569544920 /nfs/dbraw/zinc/54/49/20/569544920.db2.gz AGLTZCHNFTUZII-OAQYLSRUSA-N 1 2 427.533 4.618 50 5 IJBALO C[C@@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084667948 568799702 /nfs/dbraw/zinc/79/97/02/568799702.db2.gz BNKCONGRNDDQDW-ZDUSSCGKSA-N 1 2 448.310 4.835 50 5 IJBALO CC[C@@H](C)NC(=O)CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000009473211 569539041 /nfs/dbraw/zinc/53/90/41/569539041.db2.gz GHWWMEVJZQFABI-GFCCVEGCSA-N 1 2 443.370 4.805 50 5 IJBALO C[NH+](C)c1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000009246799 569515472 /nfs/dbraw/zinc/51/54/72/569515472.db2.gz IFQNBHBBOAETHC-KGENOOAVSA-N 1 2 448.504 4.688 50 5 IJBALO CC(C)c1ccc(-c2nn3c(C[NH+]4CCCCCC4)nc4ccccc4c3nc2=O)cc1 ZINC000095944233 569375716 /nfs/dbraw/zinc/37/57/16/569375716.db2.gz ZYUHYWFWSOAKAO-UHFFFAOYSA-N 1 2 427.552 4.804 50 5 IJBALO CC[C@H](C)NC(=O)CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000009473212 569539060 /nfs/dbraw/zinc/53/90/60/569539060.db2.gz GHWWMEVJZQFABI-LBPRGKRZSA-N 1 2 443.370 4.805 50 5 IJBALO Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000012628281 524905514 /nfs/dbraw/zinc/90/55/14/524905514.db2.gz CVWABZZYVRSHDW-UHFFFAOYSA-N 1 2 443.488 4.983 50 5 IJBALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3[nH+]c2N1 ZINC000001080667 568657281 /nfs/dbraw/zinc/65/72/81/568657281.db2.gz DITAWUPVWLYWLX-QFIPXVFZSA-N 1 2 425.448 4.872 50 5 IJBALO CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000012550857 519709407 /nfs/dbraw/zinc/70/94/07/519709407.db2.gz UZTQCRJOOBYMIJ-UHFFFAOYSA-N 1 2 426.501 4.969 50 5 IJBALO COc1ccc(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)c(OC)c1 ZINC000008760668 569474231 /nfs/dbraw/zinc/47/42/31/569474231.db2.gz YLJPMYSLMNYXBM-UHFFFAOYSA-N 1 2 444.516 4.784 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000020108243 569334323 /nfs/dbraw/zinc/33/43/23/569334323.db2.gz GDTJARVTKFOISF-QMHKHESXSA-N 1 2 439.512 4.859 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000020108243 569334324 /nfs/dbraw/zinc/33/43/24/569334324.db2.gz GDTJARVTKFOISF-QMHKHESXSA-N 1 2 439.512 4.859 50 5 IJBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000002881401 569423955 /nfs/dbraw/zinc/42/39/55/569423955.db2.gz PMPIQVSSGIVSFN-UHFFFAOYSA-N 1 2 448.483 4.637 50 5 IJBALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000012601672 527453697 /nfs/dbraw/zinc/45/36/97/527453697.db2.gz MFFYQUPRNWJZRX-QFIPXVFZSA-N 1 2 445.454 4.730 50 5 IJBALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356549 569172101 /nfs/dbraw/zinc/17/21/01/569172101.db2.gz CHPVUDJDWXNTIS-MRXNPFEDSA-N 1 2 439.903 4.541 50 5 IJBALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356549 569172103 /nfs/dbraw/zinc/17/21/03/569172103.db2.gz CHPVUDJDWXNTIS-MRXNPFEDSA-N 1 2 439.903 4.541 50 5 IJBALO Cc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c([N+](=O)[O-])cc1C ZINC000012982791 569305709 /nfs/dbraw/zinc/30/57/09/569305709.db2.gz AVSUFRDHYQKLJX-NRFANRHFSA-N 1 2 427.551 4.921 50 5 IJBALO Cc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c([N+](=O)[O-])cc1C ZINC000012982791 569305711 /nfs/dbraw/zinc/30/57/11/569305711.db2.gz AVSUFRDHYQKLJX-NRFANRHFSA-N 1 2 427.551 4.921 50 5 IJBALO COc1cc(OC)cc([C@H](Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000012551363 522883167 /nfs/dbraw/zinc/88/31/67/522883167.db2.gz CCRRNVLSCRYERH-SFHVURJKSA-N 1 2 436.390 4.566 50 5 IJBALO COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)c1 ZINC000008682931 562961848 /nfs/dbraw/zinc/96/18/48/562961848.db2.gz OSFCUWKCATZCES-UHFFFAOYSA-N 1 2 444.516 4.784 50 5 IJBALO CNC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 ZINC000001068738 568655637 /nfs/dbraw/zinc/65/56/37/568655637.db2.gz WFJMEDXVGOSYJL-JOCHJYFZSA-N 1 2 443.463 4.548 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000033834182 556639044 /nfs/dbraw/zinc/63/90/44/556639044.db2.gz GDTJARVTKFOISF-HJPURHCSSA-N 1 2 439.512 4.859 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000033834182 556639047 /nfs/dbraw/zinc/63/90/47/556639047.db2.gz GDTJARVTKFOISF-HJPURHCSSA-N 1 2 439.512 4.859 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000020108241 569334332 /nfs/dbraw/zinc/33/43/32/569334332.db2.gz GDTJARVTKFOISF-WAIKUNEKSA-N 1 2 439.512 4.859 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000020108241 569334333 /nfs/dbraw/zinc/33/43/33/569334333.db2.gz GDTJARVTKFOISF-WAIKUNEKSA-N 1 2 439.512 4.859 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCCCC2)cc1 ZINC000049629689 557115863 /nfs/dbraw/zinc/11/58/63/557115863.db2.gz AKFNHAJRYZQDCF-JOCHJYFZSA-N 1 2 425.485 4.613 50 5 IJBALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)Nc2[nH+]c3ccccc3n21 ZINC000013124557 562984823 /nfs/dbraw/zinc/98/48/23/562984823.db2.gz WPGNVRCXQYUTIU-QFIPXVFZSA-N 1 2 425.448 4.981 50 5 IJBALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356550 569172170 /nfs/dbraw/zinc/17/21/70/569172170.db2.gz CHPVUDJDWXNTIS-INIZCTEOSA-N 1 2 439.903 4.541 50 5 IJBALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356550 569172171 /nfs/dbraw/zinc/17/21/71/569172171.db2.gz CHPVUDJDWXNTIS-INIZCTEOSA-N 1 2 439.903 4.541 50 5 IJBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000002871452 569423735 /nfs/dbraw/zinc/42/37/35/569423735.db2.gz YZBJWACTONYMGD-UHFFFAOYSA-N 1 2 444.495 4.736 50 5 IJBALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000029068813 569425884 /nfs/dbraw/zinc/42/58/84/569425884.db2.gz SNWKPANSYCETLB-QFIPXVFZSA-N 1 2 427.464 4.591 50 5 IJBALO CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000009529493 569544826 /nfs/dbraw/zinc/54/48/26/569544826.db2.gz ISKJFHQBVNOOAF-UHFFFAOYSA-N 1 2 427.533 4.833 50 5 IJBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012797105 526078038 /nfs/dbraw/zinc/07/80/38/526078038.db2.gz ASGBSGVSFRXMSE-ZDUSSCGKSA-N 1 2 438.484 4.892 50 5 IJBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012797105 526078046 /nfs/dbraw/zinc/07/80/46/526078046.db2.gz ASGBSGVSFRXMSE-ZDUSSCGKSA-N 1 2 438.484 4.892 50 5 IJBALO COc1ccccc1CN(C)C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000009638210 569554964 /nfs/dbraw/zinc/55/49/64/569554964.db2.gz GPCQHBAXUMUBIK-UHFFFAOYSA-N 1 2 442.544 4.795 50 5 IJBALO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000036393988 524280735 /nfs/dbraw/zinc/28/07/35/524280735.db2.gz PPQUKZFDUPGRJB-ZDUSSCGKSA-N 1 2 428.876 4.596 50 5 IJBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCCCC2)cc1 ZINC000049629691 557115938 /nfs/dbraw/zinc/11/59/38/557115938.db2.gz AKFNHAJRYZQDCF-QFIPXVFZSA-N 1 2 425.485 4.613 50 5 IJBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009529498 569544895 /nfs/dbraw/zinc/54/48/95/569544895.db2.gz AGLTZCHNFTUZII-NRFANRHFSA-N 1 2 427.533 4.618 50 5 IJBALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)Nc2[nH+]c3ccccc3n21 ZINC000013124556 562984820 /nfs/dbraw/zinc/98/48/20/562984820.db2.gz WPGNVRCXQYUTIU-JOCHJYFZSA-N 1 2 425.448 4.981 50 5 IJBALO C[C@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084667949 568799737 /nfs/dbraw/zinc/79/97/37/568799737.db2.gz BNKCONGRNDDQDW-CYBMUJFWSA-N 1 2 448.310 4.835 50 5 IJBALO CC1=C(C(=O)OC(C)C)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c([nH+]c3ccccc32)N1 ZINC000009289248 569295099 /nfs/dbraw/zinc/29/50/99/569295099.db2.gz IAYJICHGIWOWDZ-IBGZPJMESA-N 1 2 426.860 4.838 50 5 IJBALO Cc1ccc(NS(=O)(=O)c2ccc(N[C@H](c3[nH]cc[nH+]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000225814730 569409091 /nfs/dbraw/zinc/40/90/91/569409091.db2.gz SPZLKWHFBOIQPV-FQEVSTJZSA-N 1 2 443.529 4.545 50 5 IJBALO