smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccnc1[N-]c1cnn(CCN2CCOCC2)c1 ZINC000069533288 406731361 /nfs/dbraw/zinc/73/13/61/406731361.db2.gz LHZSQSZILORPID-UHFFFAOYSA-N -1 3 318.337 1.262 50 5 DDBAHM Cc1cc(=O)[n-]c([C@@H](C)N2CCc3ncc([N+](=O)[O-])cc3C2)n1 ZINC000225726625 407603359 /nfs/dbraw/zinc/60/33/59/407603359.db2.gz KPGPOSKJSGPMAK-SNVBAGLBSA-N -1 3 315.333 1.913 50 5 DDBAHM CC(=O)c1cc2c(cc1[N-]C(=O)c1n[nH]cc1[N+](=O)[O-])OCO2 ZINC000006262492 181324123 /nfs/dbraw/zinc/32/41/23/181324123.db2.gz SYMASFGMRCKSAK-UHFFFAOYSA-N -1 3 318.245 1.502 50 5 DDBAHM COc1ccccc1N[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004582418 181126803 /nfs/dbraw/zinc/12/68/03/181126803.db2.gz QXCSZPJIHZWJHS-UHFFFAOYSA-N -1 3 323.330 1.909 50 5 DDBAHM O=[N+]([O-])c1ccc[n-]c1=NNC(=S)NCc1ccccc1 ZINC000020031053 182181298 /nfs/dbraw/zinc/18/12/98/182181298.db2.gz PATDJTUAEJCZBG-UHFFFAOYSA-N -1 3 303.347 1.981 50 5 DDBAHM C[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1CCCO1 ZINC000014220972 406873463 /nfs/dbraw/zinc/87/34/63/406873463.db2.gz GYBUPFVMQKOAME-GXSJLCMTSA-N -1 3 300.336 1.441 50 5 DDBAHM COCCc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000095116131 193424272 /nfs/dbraw/zinc/42/42/72/193424272.db2.gz XQLWBERKMQXUER-UHFFFAOYSA-N -1 3 308.319 1.888 50 5 DDBAHM Cc1sc([N-]C(=O)c2n[nH]cc2[N+](=O)[O-])c(C(N)=O)c1C ZINC000006413298 181338806 /nfs/dbraw/zinc/33/88/06/181338806.db2.gz XZRSVNJSUIWCPO-UHFFFAOYSA-N -1 3 309.307 1.347 50 5 DDBAHM O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000006862940 406741037 /nfs/dbraw/zinc/74/10/37/406741037.db2.gz IOIPOERDBPMKNO-UHFFFAOYSA-N -1 3 310.653 1.289 50 5 DDBAHM Cc1ccc(C(=O)Nc2c(C)[nH]c(=O)[n-]c2=O)cc1[N+](=O)[O-] ZINC000408513109 418806268 /nfs/dbraw/zinc/80/62/68/418806268.db2.gz KUHBPIQUECVIND-UHFFFAOYSA-N -1 3 304.262 1.665 50 5 DDBAHM COCc1nnc([N-]C(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1 ZINC000004891794 181168728 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/nfs/dbraw/zinc/30/76/39/407307639.db2.gz DRSYUJMADYDIMO-UHFFFAOYSA-N -1 3 300.278 1.246 50 5 DDBAHM COC[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003888076 181053199 /nfs/dbraw/zinc/05/31/99/181053199.db2.gz LGIDJQYRGNVMQT-SSDOTTSWSA-N -1 3 308.743 1.561 50 5 DDBAHM CC(C)c1nc(S(=O)(=O)[N-]Cc2cccc([N+](=O)[O-])c2)c[nH]1 ZINC000096446600 407267378 /nfs/dbraw/zinc/26/73/78/407267378.db2.gz CUPPRGDCQCZDNQ-UHFFFAOYSA-N -1 3 324.362 1.920 50 5 DDBAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1CCCO1 ZINC000014220970 406873005 /nfs/dbraw/zinc/87/30/05/406873005.db2.gz GYBUPFVMQKOAME-MWLCHTKSSA-N -1 3 300.336 1.441 50 5 DDBAHM Cc1nc(NC(=N)Nc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1C ZINC000018148547 182095035 /nfs/dbraw/zinc/09/50/35/182095035.db2.gz ZHJXVTVBIMXAPB-UHFFFAOYSA-N -1 3 302.294 1.754 50 5 DDBAHM O=C([N-]c1cncnc1N1CCCC1)c1ccc([N+](=O)[O-])o1 ZINC000097137716 407282183 /nfs/dbraw/zinc/28/21/83/407282183.db2.gz YJBZRJRVGQTFJO-UHFFFAOYSA-N -1 3 303.278 1.830 50 5 DDBAHM Cc1nnc([N-]C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)s1 ZINC000058175621 279229298 /nfs/dbraw/zinc/22/92/98/279229298.db2.gz TWXVKIIHMVUDSP-UHFFFAOYSA-N -1 3 304.291 1.883 50 5 DDBAHM CS(=O)(=O)c1ccccc1C(=O)[N-]c1ccncc1[N+](=O)[O-] ZINC000067168606 407268918 /nfs/dbraw/zinc/26/89/18/407268918.db2.gz XAZWJKDJVWTZIS-UHFFFAOYSA-N -1 3 321.314 1.646 50 5 DDBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccccc2[N+](=O)[O-])S1 ZINC000000201268 277023668 /nfs/dbraw/zinc/02/36/68/277023668.db2.gz XAAHPNXSLGNUMI-NSHDSACASA-N -1 3 308.319 1.596 50 5 DDBAHM O=C1[N-]C(=O)/C(=C\NCc2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000102387146 696610402 /nfs/dbraw/zinc/61/04/02/696610402.db2.gz GBWSBRMYVQEVIW-UVTDQMKNSA-N -1 3 323.308 1.996 50 5 DDBAHM O=C([N-]c1nnc(C2=COCCO2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000004264385 181089546 /nfs/dbraw/zinc/08/95/46/181089546.db2.gz URPSDNDKRGVAPU-UHFFFAOYSA-N -1 3 318.245 1.575 50 5 DDBAHM Cc1nc2c(c(=O)[n-]1)CN(c1ncc([N+](=O)[O-])cc1Cl)C2 ZINC000585132741 354811340 /nfs/dbraw/zinc/81/13/40/354811340.db2.gz RLAMYAXEOARVBB-UHFFFAOYSA-N -1 3 307.697 1.967 50 5 DDBAHM Cc1cnc(C[N-]S(=O)(=O)Cc2ccccc2[N+](=O)[O-])o1 ZINC000097115515 407280960 /nfs/dbraw/zinc/28/09/60/407280960.db2.gz NJGAZNOAXGLGAP-UHFFFAOYSA-N -1 3 311.319 1.511 50 5 DDBAHM COc1ccccc1C(=O)Oc1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000013523216 406862868 /nfs/dbraw/zinc/86/28/68/406862868.db2.gz LGDZJWXTGUYGBJ-UHFFFAOYSA-N -1 3 304.258 1.819 50 5 DDBAHM O=c1[n-]c(=O)c(-c2cc(Br)cc([N+](=O)[O-])c2)c[nH]1 ZINC000000334500 285201462 /nfs/dbraw/zinc/20/14/62/285201462.db2.gz GZNIYUHBTBADAT-UHFFFAOYSA-N -1 3 312.079 1.401 50 5 DDBAHM COc1cccc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])c1 ZINC000013523212 406862696 /nfs/dbraw/zinc/86/26/96/406862696.db2.gz HKOTVZBWCLUWGR-UHFFFAOYSA-N -1 3 304.258 1.819 50 5 DDBAHM CNC(=O)c1nn[n-]c1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004635279 181130964 /nfs/dbraw/zinc/13/09/64/181130964.db2.gz WQUFKRGKHCVOPJ-UHFFFAOYSA-N -1 3 324.278 1.132 50 5 DDBAHM CNC(=O)c1[n-]nnc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004635279 181130966 /nfs/dbraw/zinc/13/09/66/181130966.db2.gz WQUFKRGKHCVOPJ-UHFFFAOYSA-N -1 3 324.278 1.132 50 5 DDBAHM CNC(=O)c1n[n-]nc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004635279 181130968 /nfs/dbraw/zinc/13/09/68/181130968.db2.gz WQUFKRGKHCVOPJ-UHFFFAOYSA-N -1 3 324.278 1.132 50 5 DDBAHM O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)[N-]C1=NCCS1 ZINC000065711961 184377594 /nfs/dbraw/zinc/37/75/94/184377594.db2.gz CRMJSJIGJXGIME-UHFFFAOYSA-N -1 3 304.331 1.769 50 5 DDBAHM Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccccn2)[n-]1 ZINC000071910169 406866425 /nfs/dbraw/zinc/86/64/25/406866425.db2.gz QSZJHGXQNYATNQ-UHFFFAOYSA-N -1 3 303.307 1.660 50 5 DDBAHM Cn1cnc([N+](=O)[O-])c1Sc1nc(-c2ccccn2)n[n-]1 ZINC000071910169 406866428 /nfs/dbraw/zinc/86/64/28/406866428.db2.gz QSZJHGXQNYATNQ-UHFFFAOYSA-N -1 3 303.307 1.660 50 5 DDBAHM Cn1cnc([N+](=O)[O-])c1Sc1n[n-]c(-c2ccccn2)n1 ZINC000071910169 406866432 /nfs/dbraw/zinc/86/64/32/406866432.db2.gz 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COC(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C ZINC000006083021 181311110 /nfs/dbraw/zinc/31/11/10/181311110.db2.gz BKELFVAVGVYMDM-NSHDSACASA-N -1 3 316.335 1.071 50 5 DDBAHM CN1CC[C@H]2[C@@H](CCCN2C(=O)c2ccc([N+](=O)[O-])cc2[O-])C1 ZINC000221882456 407551149 /nfs/dbraw/zinc/55/11/49/407551149.db2.gz DNNGPTGDVPUIIW-FZMZJTMJSA-N -1 3 319.361 1.857 50 5 DDBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccno2)c(Cl)c1 ZINC000351919105 164118185 /nfs/dbraw/zinc/11/81/85/164118185.db2.gz MIOVVEHBKQEIOF-UHFFFAOYSA-N -1 3 317.710 1.715 50 5 DDBAHM O=C([N-]c1cc(C(F)(F)F)ccn1)c1n[nH]cc1[N+](=O)[O-] ZINC000180560208 199175997 /nfs/dbraw/zinc/17/59/97/199175997.db2.gz RMZWXUDMQOJQHO-UHFFFAOYSA-N -1 3 301.184 1.984 50 5 DDBAHM COC(=O)c1cc(C(=O)[N-]c2cc(C)on2)cc([N+](=O)[O-])c1 ZINC000000456039 406648542 /nfs/dbraw/zinc/64/85/42/406648542.db2.gz AKFIJTKXEGOFSE-UHFFFAOYSA-N -1 3 305.246 1.930 50 5 DDBAHM COc1cccc(Nc2nc(-c3n[nH]cc3[N+](=O)[O-])n[n-]2)c1 ZINC000004625956 406727248 /nfs/dbraw/zinc/72/72/48/406727248.db2.gz LTAVUEJZIJUPRS-UHFFFAOYSA-N -1 3 301.266 1.855 50 5 DDBAHM O=C([N-]N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000105090441 284013671 /nfs/dbraw/zinc/01/36/71/284013671.db2.gz XENZWYIUMBCYEJ-TXEJJXNPSA-N -1 3 315.285 1.191 50 5 DDBAHM O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000003071836 284354307 /nfs/dbraw/zinc/35/43/07/284354307.db2.gz BSCIGJVOYMDQHV-UHFFFAOYSA-N -1 3 311.253 1.731 50 5 DDBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCn1ccnc1 ZINC000006456291 181341964 /nfs/dbraw/zinc/34/19/64/181341964.db2.gz CZCYZTJPKYLICR-UHFFFAOYSA-N -1 3 310.335 1.160 50 5 DDBAHM C[C@H]1Cc2c([N-]C(=O)c3ccc([N+](=O)[O-])o3)nn(C)c2NC1=O ZINC000035597748 280022051 /nfs/dbraw/zinc/02/20/51/280022051.db2.gz MNGNHUFHZYPUMC-LURJTMIESA-N -1 3 319.277 1.304 50 5 DDBAHM O=C([N-]c1nnc(C2=COCCO2)o1)c1cccc([N+](=O)[O-])c1 ZINC000004264387 181089512 /nfs/dbraw/zinc/08/95/12/181089512.db2.gz PRZQUBAZYPLWNN-UHFFFAOYSA-N -1 3 318.245 1.575 50 5 DDBAHM O=C([N-]c1cc2c(cc1[N+](=O)[O-])OCCCO2)c1cnccn1 ZINC000095469745 284287068 /nfs/dbraw/zinc/28/70/68/284287068.db2.gz XVXFWOLALRTZIQ-UHFFFAOYSA-N -1 3 316.273 1.798 50 5 DDBAHM O=C([N-]n1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000000183361 406629835 /nfs/dbraw/zinc/62/98/35/406629835.db2.gz VOHYJCFSHKLLNN-UHFFFAOYSA-N -1 3 310.269 1.689 50 5 DDBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCOCC1CC1 ZINC000008941576 406799970 /nfs/dbraw/zinc/79/99/70/406799970.db2.gz IXXNBQSSXKEVRW-UHFFFAOYSA-N -1 3 314.363 1.690 50 5 DDBAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc([N+](=O)[O-])s1 ZINC000012139977 406835908 /nfs/dbraw/zinc/83/59/08/406835908.db2.gz RYOGVGZVRDCBGI-UHFFFAOYSA-N -1 3 317.282 1.792 50 5 DDBAHM CN(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1 ZINC000012510537 406846907 /nfs/dbraw/zinc/84/69/07/406846907.db2.gz CKTBSSLHUATWNT-UHFFFAOYSA-N -1 3 302.290 1.601 50 5 DDBAHM COc1ccc(C=Cc2[n-]c3ncnn3c(=O)c2[N+](=O)[O-])cc1 ZINC000016102338 182034168 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5 DDBAHM COC(=O)CC[N-]S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-] ZINC000040714993 183122624 /nfs/dbraw/zinc/12/26/24/183122624.db2.gz ROLDWZSOVBXGCX-UHFFFAOYSA-N -1 3 316.335 1.053 50 5 DDBAHM