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([O-])[C@H]1CS[C@H](c2cc(Cl)cc(Cl)c2O)[NH2+]1 ZINC000000087621 361126232 /nfs/dbraw/zinc/12/62/32/361126232.db2.gz ARUVJGDFRGFHKM-VXNVDRBHSA-N 0 2 294.159 2.487 50 10 CECALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccccc3)c2n1 ZINC000334159084 344762093 /nfs/dbraw/zinc/76/20/93/344762093.db2.gz NQJGYLSUBPQHAB-UHFFFAOYSA-N 0 2 268.280 2.329 50 10 CECALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)o1 ZINC000015218934 361467482 /nfs/dbraw/zinc/46/74/82/361467482.db2.gz DAIAJSOQDQWBAR-UKTHLTGXSA-N 0 2 296.282 2.254 50 10 CECALN COc1cccc(N=Nc2c(N)[nH]n3c2nc(C)cc3=O)c1 ZINC000334159064 344762114 /nfs/dbraw/zinc/76/21/14/344762114.db2.gz WDETZVRRBPWVRT-UHFFFAOYSA-N 0 2 298.306 2.337 50 10 CECALN O=c1cc(O)cc2occ(-c3ccc(O)c(O)c3)c(O)c1-2 ZINC000006092209 170174993 /nfs/dbraw/zinc/17/49/93/170174993.db2.gz IOYHCQBYQJQBSK-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 endogenous,in-man CECALN O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c21 ZINC000006092209 170174995 /nfs/dbraw/zinc/17/49/95/170174995.db2.gz IOYHCQBYQJQBSK-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 endogenous,in-man CECALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cccs1 ZINC000004859684 136394217 /nfs/dbraw/zinc/39/42/17/136394217.db2.gz SBPOFWQMIIZCRF-XFXZXTDPSA-N 0 2 298.323 2.415 50 10 CECALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccco1 ZINC000003156106 361266010 /nfs/dbraw/zinc/26/60/10/361266010.db2.gz ZXAUFGWONRMXLC-WQLSENKSSA-N 0 2 288.690 2.394 50 10 CECALN Cc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000000212882 361146505 /nfs/dbraw/zinc/14/65/05/361146505.db2.gz HMWHBHVEAXUNOI-UHFFFAOYSA-N 0 2 289.316 2.332 50 10 CECALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1 ZINC000000341556 361164050 /nfs/dbraw/zinc/16/40/50/361164050.db2.gz ZSWFJWXHZHNSHE-KAMYIIQDSA-N 0 2 292.294 2.353 50 10 CECALN COc1cc(O)c(C(=O)c2cccc(O)c2O)c(OC)c1 ZINC000014639665 361459301 /nfs/dbraw/zinc/45/93/01/361459301.db2.gz IYKKVJSOAPKTPD-UHFFFAOYSA-N 0 2 290.271 2.052 50 10 CECALN Cc1[nH][nH]c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000252622976 371459360 /nfs/dbraw/zinc/45/93/60/371459360.db2.gz OGYFPVGLDLNTJC-LBPRGKRZSA-N 0 2 268.280 2.035 50 10 CECALN O=c1[nH]n(-c2ccccc2)c(O)c1Sc1ccccc1 ZINC000215401948 344533822 /nfs/dbraw/zinc/53/38/22/344533822.db2.gz NTXLFRUCLZVSLT-CYBMUJFWSA-N 0 2 284.340 2.225 50 10 CECALN O=S(=O)(Nc1cccc(F)c1)c1cccc2nonc21 ZINC000017023137 361502372 /nfs/dbraw/zinc/50/23/72/361502372.db2.gz JFGJEJNHMSCIIB-UHFFFAOYSA-N 0 2 293.279 2.163 50 10 CECALN O=c1[nH]n(-c2ccccc2)c(O)c1Sc1ccccc1 ZINC000006667306 343357116 /nfs/dbraw/zinc/35/71/16/343357116.db2.gz NTXLFRUCLZVSLT-ZDUSSCGKSA-N 0 2 284.340 2.225 50 10 CECALN CN(C)C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002760092 540400435 /nfs/dbraw/zinc/40/04/35/540400435.db2.gz YKYROQILGNQURY-JXMROGBWSA-N 0 2 293.710 2.209 50 10 CECALN CN1N=C(C(F)(F)F)C(=CNc2ccccc2O)C1=O ZINC000100271368 364543727 /nfs/dbraw/zinc/54/37/27/364543727.db2.gz JRWFGCLIJQZGRV-SREVYHEPSA-N 0 2 285.225 2.078 50 10 CECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 ZINC000000063167 301623857 /nfs/dbraw/zinc/62/38/57/301623857.db2.gz PLGYEYUIBSSBMR-UKTHLTGXSA-N 0 2 296.282 2.254 50 10 CECALN CCN1C(=O)C(=C(O)c2ccccc2)SC1=S ZINC000004714225 170004131 /nfs/dbraw/zinc/00/41/31/170004131.db2.gz JLLAFMARDKIODB-SNVBAGLBSA-N 0 2 265.359 2.118 50 10 CECALN Cn1c2ccccc2c(-c2cccnc2)c(O)c1=O ZINC000526052418 261082931 /nfs/dbraw/zinc/08/29/31/261082931.db2.gz DUVBDHNUVOOIBV-UHFFFAOYSA-N 0 2 252.273 2.306 50 10 CECALN CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O ZINC000000087885 394448202 /nfs/dbraw/zinc/44/82/02/394448202.db2.gz DYBJLCHNPQULLJ-UHFFFAOYSA-N 0 2 268.675 2.193 50 10 CECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c1 ZINC000000227217 136396579 /nfs/dbraw/zinc/39/65/79/136396579.db2.gz ASCRBSLPCXJPOT-UKTHLTGXSA-N 0 2 296.282 2.254 50 10 CECALN CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000016188905 361484492 /nfs/dbraw/zinc/48/44/92/361484492.db2.gz OOAYFYAZGPCSAK-UITAMQMPSA-N 0 2 296.329 2.131 50 10 CECALN O=C([O-])[C@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2O)[NH2+]1 ZINC000000087617 361126138 /nfs/dbraw/zinc/12/61/38/361126138.db2.gz ARUVJGDFRGFHKM-APPZFPTMSA-N 0 2 294.159 2.487 50 10 CECALN CCCSCC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000048368784 362260498 /nfs/dbraw/zinc/26/04/98/362260498.db2.gz XJARMGNUZONYHC-UHFFFAOYSA-N 0 2 284.337 2.060 50 10 CECALN Cc1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc1-2 ZINC000004015433 361297312 /nfs/dbraw/zinc/29/73/12/361297312.db2.gz TZVNNUHRZXQCHM-UHFFFAOYSA-N 0 2 258.229 2.323 50 10 aggregator,in-vivo CECALN O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(O)c1-2 ZINC000018185774 361516342 /nfs/dbraw/zinc/51/63/42/361516342.db2.gz IQPNAANSBPBGFQ-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 aggregator,endogenous,world CECALN O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000018185774 361516345 /nfs/dbraw/zinc/51/63/45/361516345.db2.gz IQPNAANSBPBGFQ-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 aggregator,endogenous,world CECALN CN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000015011511 361464857 /nfs/dbraw/zinc/46/48/57/361464857.db2.gz OOAYFYAZGPCSAK-WEVVVXLNSA-N 0 2 296.329 2.131 50 10 CECALN Cc1[nH][nH]c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000103609029 364665063 /nfs/dbraw/zinc/66/50/63/364665063.db2.gz OGYFPVGLDLNTJC-HNAMICAMSA-N 0 2 268.280 2.035 50 10 CECALN COc1cccc(N=Nc2c(N)[nH]n3c2nc(C)cc3=O)c1 ZINC000004649652 361324431 /nfs/dbraw/zinc/32/44/31/361324431.db2.gz WDETZVRRBPWVRT-ISLYRVAYSA-N 0 2 298.306 2.337 50 10 CECALN Cc1cc(CC2=NC(=S)NC2=O)c(C)n1-c1ccccc1 ZINC000252550349 371455181 /nfs/dbraw/zinc/45/51/81/371455181.db2.gz SKTAENDARKZJRW-UHFFFAOYSA-N 0 2 297.383 2.492 50 10 CECALN O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 ZINC000012359395 361379254 /nfs/dbraw/zinc/37/92/54/361379254.db2.gz YXNPLJZTPMOXKR-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 CECALN Cc1cc(C(O)=CS(C)(=O)=O)c(C)n1-c1ccccc1 ZINC000046138572 400164824 /nfs/dbraw/zinc/16/48/24/400164824.db2.gz GBCNCLNNHHWIPP-UHFFFAOYSA-N 0 2 291.372 2.321 50 10 CECALN O=S(=O)(Nc1ccccc1)c1cccc2nonc21 ZINC000006706476 170231278 /nfs/dbraw/zinc/23/12/78/170231278.db2.gz JSKQJULRQVVHSS-UHFFFAOYSA-N 0 2 275.289 2.024 50 10 CECALN O=S(=O)(Nc1ccc(O)cc1)c1cccs1 ZINC000000170565 361139634 /nfs/dbraw/zinc/13/96/34/361139634.db2.gz BBDVEIUPYUUGPG-UHFFFAOYSA-N 0 2 255.320 2.255 50 10 CECALN O=C1NC(=O)C(=NNc2ccc(F)cc2F)C(=O)N1 ZINC000005344229 361331768 /nfs/dbraw/zinc/33/17/68/361331768.db2.gz QUMIURNALXDRRX-FOCLMDBBSA-N 0 2 268.179 2.287 50 10 CECALN O=C1[N-]NC(c2ccccc2)=[NH+]/C1=C\c1ccccc1 ZINC000033384362 361777420 /nfs/dbraw/zinc/77/74/20/361777420.db2.gz CIBSDTJVSDOTJL-KAMYIIQDSA-N 0 2 263.300 2.109 50 10 CECALN O=S(=O)(Nc1ccc(F)cc1)c1cccc2nonc21 ZINC000017023134 361502353 /nfs/dbraw/zinc/50/23/53/361502353.db2.gz RUFYGMUSMQAAGF-UHFFFAOYSA-N 0 2 293.279 2.163 50 10 CECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 ZINC000008557340 361343464 /nfs/dbraw/zinc/34/34/64/361343464.db2.gz PLGYEYUIBSSBMR-LCYFTJDESA-N 0 2 296.282 2.254 50 10 CECALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(F)cc1 ZINC000036386389 361843954 /nfs/dbraw/zinc/84/39/54/361843954.db2.gz MKBJGJYXWRRFHP-UHFFFAOYSA-N 0 2 290.250 2.370 50 10 CECALN O=S(=O)(Nc1ccccc1)c1cccc2nsnc21 ZINC000000208333 361145970 /nfs/dbraw/zinc/14/59/70/361145970.db2.gz UFOIJEIIDTVUNO-UHFFFAOYSA-N 0 2 291.357 2.492 50 10 CECALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccco1 ZINC000003156105 361265835 /nfs/dbraw/zinc/26/58/35/361265835.db2.gz ZXAUFGWONRMXLC-XYOKQWHBSA-N 0 2 288.690 2.394 50 10 CECALN O=[N+]([O-])c1ccc(O)c(C2=NN[C@H](c3ccncc3)C2)c1 ZINC000036047028 361825391 /nfs/dbraw/zinc/82/53/91/361825391.db2.gz UGCFXFZWZFLALL-LBPRGKRZSA-N 0 2 284.275 2.134 50 10 CECALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccco1 ZINC000005006338 628756791 /nfs/dbraw/zinc/75/67/91/628756791.db2.gz JHMVOSOISNQVEP-WQLSENKSSA-N 0 2 288.690 2.394 50 10 CECALN Cc1[nH][nH]c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000252622975 371459709 /nfs/dbraw/zinc/45/97/09/371459709.db2.gz OGYFPVGLDLNTJC-GFCCVEGCSA-N 0 2 268.280 2.035 50 10 CECALN O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21 ZINC000019851611 304721975 /nfs/dbraw/zinc/72/19/75/304721975.db2.gz XXUOKOYLVBHBCG-UHFFFAOYSA-N 0 2 269.212 2.076 50 10 CECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)cc1 ZINC000004473804 361317796 /nfs/dbraw/zinc/31/77/96/361317796.db2.gz SBMGYJWFXRUVER-JYRVWZFOSA-N 0 2 296.282 2.254 50 10 CECALN O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 ZINC000005842416 170146369 /nfs/dbraw/zinc/14/63/69/170146369.db2.gz JVXZRQGOGOXCEC-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 biogenic,in-vivo CECALN Cc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000005392713 170093822 /nfs/dbraw/zinc/09/38/22/170093822.db2.gz XBGYBCYHINUOAA-UHFFFAOYSA-N 0 2 289.316 2.332 50 10 CECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000036522128 361848072 /nfs/dbraw/zinc/84/80/72/361848072.db2.gz BIPQUPFCQZMATF-LCYFTJDESA-N 0 2 295.298 2.194 50 10 CECALN COC(=O)c1sc(C)c(Br)c1O ZINC000034238052 292040422 /nfs/dbraw/zinc/04/04/22/292040422.db2.gz BHECESYNGLJWQG-UHFFFAOYSA-N 0 2 251.101 2.311 50 10 CECALN CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)SC1=S ZINC000016667148 289790374 /nfs/dbraw/zinc/79/03/74/289790374.db2.gz AYXCAXSQBYQJHQ-UITAMQMPSA-N 0 2 296.329 2.131 50 10 CECALN O=C([O-])[C@@H]1CS[C@H](c2cc(Cl)cc(Cl)c2O)[NH2+]1 ZINC000000087628 361126076 /nfs/dbraw/zinc/12/60/76/361126076.db2.gz ARUVJGDFRGFHKM-IONNQARKSA-N 0 2 294.159 2.487 50 10 CECALN O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)cc12 ZINC000014757256 361459874 /nfs/dbraw/zinc/45/98/74/361459874.db2.gz GGHXUACYEVVMIT-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 CECALN Cc1[nH][nH]c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000103609025 364665393 /nfs/dbraw/zinc/66/53/93/364665393.db2.gz OGYFPVGLDLNTJC-PFFGMESJSA-N 0 2 268.280 2.035 50 10 CECALN COc1ccc(/C=C2\[NH+]=C(c3ccccc3)N[N-]C2=O)cc1 ZINC000001036619 361196724 /nfs/dbraw/zinc/19/67/24/361196724.db2.gz DJXRUZNCINQKPH-PTNGSMBKSA-N 0 2 293.326 2.117 50 10 CECALN C[C@H](Sc1ncccc1Nc1ccc(N)c[nH+]1)C(=O)[O-] ZINC000005634457 184532566 /nfs/dbraw/zinc/53/25/66/184532566.db2.gz HVWHSESOMZXOPG-QMMMGPOBSA-N 0 2 290.348 2.368 50 10 CECALN CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)SC1=S ZINC000015011517 361464997 /nfs/dbraw/zinc/46/49/97/361464997.db2.gz DYPMEUSUFWXBDB-VMPITWQZSA-N 0 2 296.329 2.131 50 10 CECALN O=C([O-])[C@@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2O)[NH2+]1 ZINC000000087624 304137743 /nfs/dbraw/zinc/13/77/43/304137743.db2.gz ARUVJGDFRGFHKM-CBAPKCEASA-N 0 2 294.159 2.487 50 10 CECALN Cc1nn(C)c(C)c1-c1c(O)c(=O)n(C)c2ccccc21 ZINC000526052618 261083361 /nfs/dbraw/zinc/08/33/61/261083361.db2.gz WGYSHQDHAFCTMK-UHFFFAOYSA-N 0 2 283.331 2.261 50 10 CECALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccccc3)c2n1 ZINC000102522011 364599090 /nfs/dbraw/zinc/59/90/90/364599090.db2.gz NQJGYLSUBPQHAB-WUKNDPDISA-N 0 2 268.280 2.329 50 10 CECALN O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 ZINC000017887543 361512592 /nfs/dbraw/zinc/51/25/92/361512592.db2.gz CCCIGFPBADVTFE-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 CECALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccccc3F)c2n1 ZINC000334159040 344762110 /nfs/dbraw/zinc/76/21/10/344762110.db2.gz YFAIUTPYKWNXCU-UHFFFAOYSA-N 0 2 286.270 2.468 50 10 CECALN CCN1C(=O)C(=C(O)c2ccccc2)SC1=S ZINC000004705026 170002265 /nfs/dbraw/zinc/00/22/65/170002265.db2.gz JLLAFMARDKIODB-JTQLQIEISA-N 0 2 265.359 2.118 50 10 CECALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccccc3F)c2n1 ZINC000102522015 364598583 /nfs/dbraw/zinc/59/85/83/364598583.db2.gz YFAIUTPYKWNXCU-ISLYRVAYSA-N 0 2 286.270 2.468 50 10 CECALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccco2)C1=O ZINC000005343944 302103888 /nfs/dbraw/zinc/10/38/88/302103888.db2.gz KZEKQUAFXOYMLJ-XFXZXTDPSA-N 0 2 296.282 2.254 50 10 CECALN O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc21 ZINC000000039111 361119764 /nfs/dbraw/zinc/11/97/64/361119764.db2.gz XHEFDIBZLJXQHF-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 aggregator,biogenic,in-vivo CECALN COC(=O)c1sc(OC)c(C(F)(F)F)c1O ZINC000000099495 292040931 /nfs/dbraw/zinc/04/09/31/292040931.db2.gz WUHQAKSKDRMUCX-UHFFFAOYSA-N 0 2 256.201 2.268 50 10 CECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c1 ZINC000004465087 136394196 /nfs/dbraw/zinc/39/41/96/136394196.db2.gz ASCRBSLPCXJPOT-LCYFTJDESA-N 0 2 296.282 2.254 50 10 CECALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccoc2)C1=O ZINC000000440902 361175119 /nfs/dbraw/zinc/17/51/19/361175119.db2.gz CYVINJUVVMWURB-XYOKQWHBSA-N 0 2 296.282 2.254 50 10 CECALN O=c1c(O)c(-c2ccccc2O)oc2c(O)c(O)ccc12 ZINC000002573950 361241576 /nfs/dbraw/zinc/24/15/76/361241576.db2.gz NDYHNWYIGCMVMF-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 CECALN Cc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)o1 ZINC000012462488 361385840 /nfs/dbraw/zinc/38/58/40/361385840.db2.gz UOFRADYPBPSJLJ-JYRVWZFOSA-N 0 2 286.262 2.189 50 10 CECALN COC(=O)c1sc2ccc(C(=O)OC)cc2c1O ZINC000044126921 175144271 /nfs/dbraw/zinc/14/42/71/175144271.db2.gz CBDXKMLYLQNSMO-UHFFFAOYSA-N 0 2 266.274 2.180 50 10 CECALN Cc1ccc(/C=C2/[NH+]=C(c3ccccc3)N[N-]C2=O)cc1 ZINC000001036606 301480007 /nfs/dbraw/zinc/48/00/07/301480007.db2.gz CBYADBMAQMPHAZ-RVDMUPIBSA-N 0 2 277.327 2.417 50 10 CECALN Cc1nc(C)c(S(=O)(=O)Nc2ccc(O)cc2)s1 ZINC000095990420 185057639 /nfs/dbraw/zinc/05/76/39/185057639.db2.gz KEDPXTBWTSLMDV-UHFFFAOYSA-N 0 2 284.362 2.266 50 10 CECALN O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12 ZINC000000057844 361122489 /nfs/dbraw/zinc/12/24/89/361122489.db2.gz ARYCMKPCDNHQCL-UHFFFAOYSA-N 0 2 286.239 2.282 50 10 in-vivo CECALN CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)SC1=S ZINC000012694995 289790093 /nfs/dbraw/zinc/79/00/93/289790093.db2.gz AYXCAXSQBYQJHQ-WEVVVXLNSA-N 0 2 296.329 2.131 50 10 CECALN C[C@@H](Sc1ncccc1Nc1ccc(N)c[nH+]1)C(=O)[O-] ZINC000005634488 361333735 /nfs/dbraw/zinc/33/37/35/361333735.db2.gz HVWHSESOMZXOPG-MRVPVSSYSA-N 0 2 290.348 2.368 50 10 CECALN Cc1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000005392747 170094023 /nfs/dbraw/zinc/09/40/23/170094023.db2.gz FXZYHKONSVVMGW-UHFFFAOYSA-N 0 2 289.316 2.332 50 10 CECALN O=[N+]([O-])c1ccc(O)c(C2=NN[C@@H](c3ccncc3)C2)c1 ZINC000036047029 361825374 /nfs/dbraw/zinc/82/53/74/361825374.db2.gz UGCFXFZWZFLALL-GFCCVEGCSA-N 0 2 284.275 2.134 50 10 CECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)c1 ZINC000004471223 361317481 /nfs/dbraw/zinc/31/74/81/361317481.db2.gz UXCBMSONMKDLSL-JYRVWZFOSA-N 0 2 296.282 2.254 50 10 CECALN