smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c2ccccc2[nH+]c1NCc1ccc(C)cc1 ZINC000004741729 170008955 /nfs/dbraw/zinc/00/89/55/170008955.db2.gz DSFJFMLYDPNHDZ-UHFFFAOYSA-N 1 2 277.371 4.143 50 30 CIEALO CC(C)c1[nH]c2ccc(N=Cc3ccco3)cc2[nH+]1 ZINC000005911495 170154446 /nfs/dbraw/zinc/15/44/46/170154446.db2.gz SHURLGGSHLQVGT-CXUHLZMHSA-N 1 2 253.305 4.030 50 30 CIEALO C=CCn1c2ccccc2[nH+]c1NCc1sccc1C ZINC000006752545 170240616 /nfs/dbraw/zinc/24/06/16/170240616.db2.gz FTYGGUDZCGTKDI-UHFFFAOYSA-N 1 2 283.400 4.204 50 30 CIEALO C=CCc1cccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)c1O ZINC000252462718 567051163 /nfs/dbraw/zinc/05/11/63/567051163.db2.gz VOVWFTCEEHESHA-UHFFFAOYSA-N 1 2 291.354 4.056 50 30 CIEALO Cc1ccc([NH+]=C/C=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252603466 567066142 /nfs/dbraw/zinc/06/61/42/567066142.db2.gz FRWSTNMRGDABPS-BINDBOKNSA-N 1 2 266.300 4.319 50 30 CIEALO Oc1ccc(Cl)cc1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000100457944 570258873 /nfs/dbraw/zinc/25/88/73/570258873.db2.gz YDECGWOMNGFHHP-VXLYETTFSA-N 1 2 298.773 4.189 50 30 CIEALO Cc1ccccc1[NH+]=C/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000252631996 570376418 /nfs/dbraw/zinc/37/64/18/570376418.db2.gz VNVKHBXBYCACOA-YHMMRNNVSA-N 1 2 266.300 4.319 50 30 CIEALO CC[N@H+](CCC#N)Cc1ccc(-c2cccc(F)c2C)o1 ZINC000225533363 528376381 /nfs/dbraw/zinc/37/63/81/528376381.db2.gz WNSHIRBIOJLASL-UHFFFAOYSA-N 1 2 286.350 4.130 50 30 CIEALO CC[N@@H+](CCC#N)Cc1ccc(-c2cccc(F)c2C)o1 ZINC000225533363 528376384 /nfs/dbraw/zinc/37/63/84/528376384.db2.gz WNSHIRBIOJLASL-UHFFFAOYSA-N 1 2 286.350 4.130 50 30 CIEALO C=CCn1c2ccccc2n2cc(-c3ccccc3)[nH+]c21 ZINC000000184128 566900099 /nfs/dbraw/zinc/90/00/99/566900099.db2.gz SSXFTSIOKPEQLA-UHFFFAOYSA-N 1 2 273.339 4.142 50 30 in-vitro CIEALO Cc1c(C(=O)N[C@H](C)c2[nH]cc[nH+]2)oc2c1c(C)ccc2C ZINC000328592143 567118643 /nfs/dbraw/zinc/11/86/43/567118643.db2.gz AAIPWBGTFNBARR-GFCCVEGCSA-N 1 2 297.358 4.147 50 30 CIEALO CCCCCCC1CC[S+](c2cc(O)ccc2O)CC1 ZINC000004084785 567186930 /nfs/dbraw/zinc/18/69/30/567186930.db2.gz DWZVZUDOUWOIOM-UHFFFAOYSA-O 1 2 295.468 4.455 50 30 CIEALO C=CCO[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000001532199 566899561 /nfs/dbraw/zinc/89/95/61/566899561.db2.gz PZBPKYOVPCNPJY-AWEZNQCLSA-N 1 2 297.185 4.134 50 30 endogenous,in-man CIEALO CCC[NH+]=C(Nc1ccc(Cl)cc1)c1cccnc1 ZINC000004051862 567184062 /nfs/dbraw/zinc/18/40/62/567184062.db2.gz BOKIQBSQHBOZAX-UHFFFAOYSA-N 1 2 273.767 4.004 50 30 CIEALO Oc1ccc(O)c([S@@+]2CCC[C@H](C3CCCCC3)C2)c1 ZINC000004084803 567187646 /nfs/dbraw/zinc/18/76/46/567187646.db2.gz UNLLYVYAZQIRIP-XOBRGWDASA-O 1 2 293.452 4.065 50 30 CIEALO Cc1ccc(/[NH+]=C2\CCCN2Cc2ccccc2)c(C#N)c1 ZINC000018115859 567940114 /nfs/dbraw/zinc/94/01/14/567940114.db2.gz BKKHEKSMXSMSRV-XUTLUUPISA-N 1 2 289.382 4.193 50 30 CIEALO Cc1ccccc1[NH+]=C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000252631995 570376412 /nfs/dbraw/zinc/37/64/12/570376412.db2.gz VNVKHBXBYCACOA-VYHDKECDSA-N 1 2 266.300 4.319 50 30 CIEALO Cc1ccc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)s1 ZINC000006276139 170187695 /nfs/dbraw/zinc/18/76/95/170187695.db2.gz OMTMFAOKZZLGIN-CMDGGOBGSA-N 1 2 294.379 4.138 50 30 CIEALO COc1ccc(C=Nc2ccc3[nH]c(C(C)C)[nH+]c3c2)cc1 ZINC000008657228 170344291 /nfs/dbraw/zinc/34/42/91/170344291.db2.gz UZCTWIJSIABFOQ-YBFXNURJSA-N 1 2 293.370 4.446 50 30 CIEALO C[C@@H](/[NH+]=C\c1ccccc1O)C12CC3CC(CC(C3)C1)C2 ZINC000017282127 567875417 /nfs/dbraw/zinc/87/54/17/567875417.db2.gz VGXYFBFCYMQCEO-OVCJEFGVSA-N 1 2 283.415 4.416 50 30 CIEALO C=CCn1c2ccccc2[nH+]c1NCc1ccccc1Cl ZINC000004741726 170009123 /nfs/dbraw/zinc/00/91/23/170009123.db2.gz PKRDBPNZAPMMPW-UHFFFAOYSA-N 1 2 297.789 4.488 50 30 CIEALO CCCC1CCC(C2CCC(/C(N)=[NH+]/O)CC2)CC1 ZINC000022781829 171398776 /nfs/dbraw/zinc/39/87/76/171398776.db2.gz GIOWGZFSDVQWAG-UHFFFAOYSA-N 1 2 266.429 4.146 50 30 CIEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(Cl)cc1 ZINC000002478052 566903030 /nfs/dbraw/zinc/90/30/30/566903030.db2.gz SOYAMZLNNQGNBG-UHFFFAOYSA-N 1 2 297.789 4.488 50 30 CIEALO CCCC[NH+]=C(Nc1ccc(Cl)cc1)c1cccnc1 ZINC000004051857 567185582 /nfs/dbraw/zinc/18/55/82/567185582.db2.gz YLGSKIYRXQWETP-UHFFFAOYSA-N 1 2 287.794 4.394 50 30 CIEALO CCCCCCCCn1c2ccccc2[nH+]c1CCCO ZINC000050860240 567930187 /nfs/dbraw/zinc/93/01/87/567930187.db2.gz KCHQDVJFUBJXQT-UHFFFAOYSA-N 1 2 288.435 4.322 50 30 CIEALO CC(C)[NH+]=C(Nc1ccc(Cl)cc1)c1cccnc1 ZINC000001385549 570332662 /nfs/dbraw/zinc/33/26/62/570332662.db2.gz NPBJOTYNAIDZFU-UHFFFAOYSA-N 1 2 273.767 4.002 50 30 CIEALO Cc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)o1 ZINC000006256397 570349928 /nfs/dbraw/zinc/34/99/28/570349928.db2.gz OXSFSLYQGZHFJQ-GIJQJNRQSA-N 1 2 285.734 4.236 50 30 CIEALO Cc1sc(/[NH+]=C/N(C)C)nc1-c1ccc(C)c(Cl)c1 ZINC000004395073 169965267 /nfs/dbraw/zinc/96/52/67/169965267.db2.gz MIJVRKMMGZIMMG-LZYBPNLTSA-N 1 2 293.823 4.302 50 30 CIEALO CC(=O)Nc1ccc(/[NH+]=C/C(C)=C/c2ccccc2)cc1 ZINC000005725150 170133534 /nfs/dbraw/zinc/13/35/34/170133534.db2.gz SBMQJLUVTJPDHC-QQWZAAIYSA-N 1 2 278.355 4.451 50 30 CIEALO Cc1ccccc1[C@](C#N)(CCCn1cc[nH+]c1)C(C)C ZINC000048533737 567090714 /nfs/dbraw/zinc/09/07/14/567090714.db2.gz MVEIRSQAPZFDIP-SFHVURJKSA-N 1 2 281.403 4.089 50 30 CIEALO C[C@@H](/N=C/c1ccccc1)[C@@H](C)/[NH+]=C/c1ccccc1 ZINC000002305683 567100449 /nfs/dbraw/zinc/10/04/49/567100449.db2.gz SRGCDOZVOIUMMF-XYGGEOSRSA-N 1 2 264.372 4.002 50 30 CIEALO Oc1ccc(O)c([S@+]2CCC[C@@H](C3CCCCC3)C2)c1 ZINC000004084812 567187600 /nfs/dbraw/zinc/18/76/00/567187600.db2.gz UNLLYVYAZQIRIP-JLTOFOAXSA-O 1 2 293.452 4.065 50 30 CIEALO C=C(Br)Cn1c2ccccc2[nH+]c1C(C)C ZINC000000509821 567887889 /nfs/dbraw/zinc/88/78/89/567887889.db2.gz FMKSYOSHTHGXHQ-UHFFFAOYSA-N 1 2 279.181 4.068 50 30 CIEALO SCCCCCCCCCCCn1cc[nH+]c1 ZINC000071773476 567902099 /nfs/dbraw/zinc/90/20/99/567902099.db2.gz QBAITUUPZOBZFD-UHFFFAOYSA-N 1 2 254.443 4.324 50 30 CIEALO Cc1cc(-c2ccc(C(C)(C)C#N)cc2)cc(C)[nH+]1 ZINC000096138202 256883534 /nfs/dbraw/zinc/88/35/34/256883534.db2.gz RHCHWWYKQLLLJI-UHFFFAOYSA-N 1 2 250.345 4.167 50 30 CIEALO Cc1ccc(NC(=O)C[C@@H](C)n2cc[nH+]c2)cc1Cl ZINC000021917357 171337307 /nfs/dbraw/zinc/33/73/07/171337307.db2.gz JTXBFWRFVCBERG-LLVKDONJSA-N 1 2 277.755 4.084 50 30 CIEALO COc1ccc(/C=[NH+]/C(C)(C)C)cc1OCc1ccccc1 ZINC000003091566 523439158 /nfs/dbraw/zinc/43/91/58/523439158.db2.gz USAOEZXEZRXBMG-DEDYPNTBSA-N 1 2 297.398 4.492 50 30 CIEALO CC(C)[NH+]=C(Nc1ccc(Cl)cc1)c1ccncc1 ZINC000001391473 566868964 /nfs/dbraw/zinc/86/89/64/566868964.db2.gz IYAFXVCVHBMTSZ-UHFFFAOYSA-N 1 2 273.767 4.002 50 30 in-vitro CIEALO Oc1ccc(O)c([S@+]2CCC[C@H](C3CCCCC3)C2)c1 ZINC000004084806 567186282 /nfs/dbraw/zinc/18/62/82/567186282.db2.gz UNLLYVYAZQIRIP-VBKZILBWSA-O 1 2 293.452 4.065 50 30 CIEALO N#Cc1ccccc1-c1[nH+]ccn1Cc1ccc(Cl)s1 ZINC000071753563 567914808 /nfs/dbraw/zinc/91/48/08/567914808.db2.gz ULTWJKKAIABVEY-UHFFFAOYSA-N 1 2 299.786 4.185 50 30 CIEALO CC(C)(C)c1ccc(Nc2[nH]c3cc(C#N)ccc3[nH+]2)cc1 ZINC000082740559 178264278 /nfs/dbraw/zinc/26/42/78/178264278.db2.gz BQPYYTDDPDJCGA-UHFFFAOYSA-N 1 2 290.370 4.476 50 30 in-vitro CIEALO C=C(Br)Cn1c2ccccc2[nH+]c1CC(C)C ZINC000000452550 526429146 /nfs/dbraw/zinc/42/91/46/526429146.db2.gz WBCDCCCAKSEIBJ-UHFFFAOYSA-N 1 2 293.208 4.143 50 30 CIEALO C[C@@H](/N=C/c1ccccc1)[C@H](C)/[NH+]=C/c1ccccc1 ZINC000013810225 567867784 /nfs/dbraw/zinc/86/77/84/567867784.db2.gz SRGCDOZVOIUMMF-FVRQNWKXSA-N 1 2 264.372 4.002 50 30 CIEALO C[C@@H](/[NH+]=C/c1ccccc1)[C@H](C)/N=C/c1ccccc1 ZINC000013810225 567867786 /nfs/dbraw/zinc/86/77/86/567867786.db2.gz SRGCDOZVOIUMMF-FVRQNWKXSA-N 1 2 264.372 4.002 50 30 CIEALO Oc1ccc2ccccc2c1/C=[NH+]\C1CCCCC1 ZINC000018010503 567876136 /nfs/dbraw/zinc/87/61/36/567876136.db2.gz BALNFYMIMXPXOU-PDGQHHTCSA-N 1 2 253.345 4.297 50 30 CIEALO Cc1ccc(/[NH+]=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000103613189 567915557 /nfs/dbraw/zinc/91/55/57/567915557.db2.gz FRWSTNMRGDABPS-FJRPBXJISA-N 1 2 266.300 4.319 50 30 CIEALO Cc1cc(C)c(OCC(=O)Nc2c(C)cc[nH+]c2C)c(C)c1 ZINC000328594912 567923040 /nfs/dbraw/zinc/92/30/40/567923040.db2.gz FXALGGRPYUERKD-UHFFFAOYSA-N 1 2 298.386 4.291 50 30 CIEALO COc1ccc(C/[NH+]=C/c2ccc(C(F)(F)F)cc2)cc1 ZINC000000104091 169537624 /nfs/dbraw/zinc/53/76/24/169537624.db2.gz IVQVAVZZEARIBM-KEBDBYFISA-N 1 2 293.288 4.333 50 30 CIEALO C[C@H](/N=C/c1ccccc1)[C@H](C)/[NH+]=C/c1ccccc1 ZINC000004812800 170022029 /nfs/dbraw/zinc/02/20/29/170022029.db2.gz SRGCDOZVOIUMMF-QSEWGLCQSA-N 1 2 264.372 4.002 50 30 CIEALO CC(=CN=Nc1ccc(C)cc1)[NH2+]Nc1ccc(C)cc1 ZINC000005544044 170111184 /nfs/dbraw/zinc/11/11/84/170111184.db2.gz SNLRGSMEXFVPCM-XYAZGONESA-N 1 2 280.375 4.189 50 30 CIEALO CC(=C[NH2+]Nc1ccc(C)cc1)N=Nc1ccc(C)cc1 ZINC000005544044 170111186 /nfs/dbraw/zinc/11/11/86/170111186.db2.gz SNLRGSMEXFVPCM-XYAZGONESA-N 1 2 280.375 4.189 50 30 CIEALO C[C@H](/[NH+]=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2 ZINC000096576791 265373989 /nfs/dbraw/zinc/37/39/89/265373989.db2.gz VGXYFBFCYMQCEO-QLPBHFQKSA-N 1 2 283.415 4.416 50 30 CIEALO CC(C)[NH+]=C(Nc1cccnc1)c1ccc(Cl)cc1 ZINC000001397293 566870350 /nfs/dbraw/zinc/87/03/50/566870350.db2.gz AKIZQYBPUSTDHN-UHFFFAOYSA-N 1 2 273.767 4.002 50 30 CIEALO C=CCO[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000001532200 566899801 /nfs/dbraw/zinc/89/98/01/566899801.db2.gz PZBPKYOVPCNPJY-CQSZACIVSA-N 1 2 297.185 4.134 50 30 endogenous,in-man CIEALO CN(C)c1ccc(-c2ccc(C3(C#N)CCCC3)cc2)c[nH+]1 ZINC000426723817 566990188 /nfs/dbraw/zinc/99/01/88/566990188.db2.gz DANJBBPEPKTDBJ-UHFFFAOYSA-N 1 2 291.398 4.150 50 30 CIEALO C=C(C)C[N@@H+](CC)Cc1cc(Cl)cc(Cl)c1O ZINC000019633703 567886628 /nfs/dbraw/zinc/88/66/28/567886628.db2.gz SZDWMAFTWDNCJG-UHFFFAOYSA-N 1 2 274.191 4.097 50 30 CIEALO C=C(C)C[N@H+](CC)Cc1cc(Cl)cc(Cl)c1O ZINC000019633703 567886629 /nfs/dbraw/zinc/88/66/29/567886629.db2.gz SZDWMAFTWDNCJG-UHFFFAOYSA-N 1 2 274.191 4.097 50 30 CIEALO Cc1ccc(C)c(C(=O)C=CNc2ccc([NH+](C)C)cc2)c1 ZINC000044844410 567946093 /nfs/dbraw/zinc/94/60/93/567946093.db2.gz GVAIXAJBSQNLRG-VAWYXSNFSA-N 1 2 294.398 4.178 50 30 CIEALO N#Cc1ccsc1NC=[NH+]c1ccc(Cl)cc1 ZINC000005674225 170126834 /nfs/dbraw/zinc/12/68/34/170126834.db2.gz HONHRYUDWAHOCN-UHFFFAOYSA-N 1 2 261.737 4.045 50 30 CIEALO C=CCn1c2ccccc2[nH+]c1NCc1ccccc1C ZINC000006752544 170240712 /nfs/dbraw/zinc/24/07/12/170240712.db2.gz GXXUAPLHZHTOPH-UHFFFAOYSA-N 1 2 277.371 4.143 50 30 CIEALO Cc1ccccc1[C@@](C#N)(CCCn1cc[nH+]c1)C(C)C ZINC000048533742 567091652 /nfs/dbraw/zinc/09/16/52/567091652.db2.gz MVEIRSQAPZFDIP-GOSISDBHSA-N 1 2 281.403 4.089 50 30 CIEALO CCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 ZINC000003894348 567183108 /nfs/dbraw/zinc/18/31/08/567183108.db2.gz DOIZDOVIBGIGGD-UHFFFAOYSA-N 1 2 281.399 4.458 50 30 CIEALO C=CCn1c2ccccc2n2cc(-c3ccc(C)cc3)[nH+]c21 ZINC000000499287 169656817 /nfs/dbraw/zinc/65/68/17/169656817.db2.gz VBVOGSMRCBBFSF-UHFFFAOYSA-N 1 2 287.366 4.450 50 30 CIEALO COc1ccc(/C=[NH+]/C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000012371172 170480831 /nfs/dbraw/zinc/48/08/31/170480831.db2.gz SKSOGVQDJXWULT-UDWIEESQSA-N 1 2 299.414 4.092 50 30 CIEALO C=C(Br)Cn1c2ccccc2[nH+]c1CCCC ZINC000002333182 566901598 /nfs/dbraw/zinc/90/15/98/566901598.db2.gz SXFJKUCNGXQRJM-UHFFFAOYSA-N 1 2 293.208 4.288 50 30 CIEALO C=CCn1c2ccccc2[nH+]c1NCc1cccc(Cl)c1 ZINC000006752542 170240937 /nfs/dbraw/zinc/24/09/37/170240937.db2.gz PZTUKLDLOLEGGT-UHFFFAOYSA-N 1 2 297.789 4.488 50 30 CIEALO Clc1nc(-c2ccccc2)[nH]c1C=[NH+]C1CCCCC1 ZINC000001405857 566873976 /nfs/dbraw/zinc/87/39/76/566873976.db2.gz XENWJGABWGLCKL-WOJGMQOQSA-N 1 2 287.794 4.482 50 30 CIEALO C=CC[NH+](CC=C)Cn1c(=S)sc2ccccc21 ZINC000019800671 566925844 /nfs/dbraw/zinc/92/58/44/566925844.db2.gz ULYGKMLLNPMDMK-UHFFFAOYSA-N 1 2 276.430 4.064 50 30 CIEALO CCC(=O)Nc1ccc([NH+]=C/C=C\c2ccccc2)cc1 ZINC000252623803 567067874 /nfs/dbraw/zinc/06/78/74/567067874.db2.gz OZOSGNQMBDVCDG-GHXMFXPRSA-N 1 2 278.355 4.451 50 30 CIEALO Oc1ccc(O)c([S@@+]2CCC[C@@H](C3CCCCC3)C2)c1 ZINC000004084809 567187745 /nfs/dbraw/zinc/18/77/45/567187745.db2.gz UNLLYVYAZQIRIP-VLIAUNLRSA-O 1 2 293.452 4.065 50 30 CIEALO C[C@H](/[NH+]=C\c1ccccc1O)C12CC3CC(CC(C3)C1)C2 ZINC000017729309 567876117 /nfs/dbraw/zinc/87/61/17/567876117.db2.gz VGXYFBFCYMQCEO-FZYCVZNISA-N 1 2 283.415 4.416 50 30 CIEALO Cc1ccc([NH+]=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252603467 570391691 /nfs/dbraw/zinc/39/16/91/570391691.db2.gz FRWSTNMRGDABPS-LBKBEESJSA-N 1 2 266.300 4.319 50 30 CIEALO Fc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000005331339 170086328 /nfs/dbraw/zinc/08/63/28/170086328.db2.gz LGXWVNVCPIIGPD-KEBDBYFISA-N 1 2 299.736 4.473 50 30 CIEALO C=C(Cl)Cn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000006647999 170222019 /nfs/dbraw/zinc/22/20/19/170222019.db2.gz QHOMVHYNXSYPFF-UHFFFAOYSA-N 1 2 297.789 4.401 50 30 CIEALO C[C@@H](/[NH+]=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2 ZINC000096576792 265373056 /nfs/dbraw/zinc/37/30/56/265373056.db2.gz VGXYFBFCYMQCEO-BSOPFSIHSA-N 1 2 283.415 4.416 50 30 CIEALO CCC(=O)Nc1ccc([NH+]=C/C=C/c2ccccc2)cc1 ZINC000252623804 567067554 /nfs/dbraw/zinc/06/75/54/567067554.db2.gz OZOSGNQMBDVCDG-QZAKLXLVSA-N 1 2 278.355 4.451 50 30 CIEALO Cc1ccccc1/[NH+]=C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103751363 567915777 /nfs/dbraw/zinc/91/57/77/567915777.db2.gz VNVKHBXBYCACOA-XZXLCCGISA-N 1 2 266.300 4.319 50 30 CIEALO Oc1ccc2ccccc2c1/C=[NH+]\CCc1ccccc1 ZINC000100828900 567939123 /nfs/dbraw/zinc/93/91/23/567939123.db2.gz AXXRPBSYYXPGOL-ZHZULCJRSA-N 1 2 275.351 4.207 50 30 CIEALO Cc1ccc(C[NH+]2CCC(C#N)CC2)c(Cl)c1Cl ZINC000216348228 567947482 /nfs/dbraw/zinc/94/74/82/567947482.db2.gz VAADXCUQPBYXIV-UHFFFAOYSA-N 1 2 283.202 4.037 50 30 CIEALO Cc1ccc(NC(=O)C[C@H](C)n2cc[nH+]c2)cc1Cl ZINC000021917353 171337211 /nfs/dbraw/zinc/33/72/11/171337211.db2.gz JTXBFWRFVCBERG-NSHDSACASA-N 1 2 277.755 4.084 50 30 CIEALO C=CC[N@H+](Cc1cccs1)Cc1nc2ccccc2o1 ZINC000032739776 518792343 /nfs/dbraw/zinc/79/23/43/518792343.db2.gz MFTGIEOHFKYYLC-UHFFFAOYSA-N 1 2 284.384 4.078 50 30 CIEALO C=CC[N@@H+](Cc1cccs1)Cc1nc2ccccc2o1 ZINC000032739776 518792349 /nfs/dbraw/zinc/79/23/49/518792349.db2.gz MFTGIEOHFKYYLC-UHFFFAOYSA-N 1 2 284.384 4.078 50 30 CIEALO CCC(=O)Nc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000002049781 567844317 /nfs/dbraw/zinc/84/43/17/567844317.db2.gz OZOSGNQMBDVCDG-NIVQLRFDSA-N 1 2 278.355 4.451 50 30 CIEALO C=CCc1cccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)c1O ZINC000003150656 567851760 /nfs/dbraw/zinc/85/17/60/567851760.db2.gz VOVWFTCEEHESHA-YBFXNURJSA-N 1 2 291.354 4.056 50 30 CIEALO CC1(C)Cc2ccccc2C(Nc2ccc(Cl)cc2)=[NH+]1 ZINC000000104150 567922884 /nfs/dbraw/zinc/92/28/84/567922884.db2.gz YLFSNHKTGMFGNA-UHFFFAOYSA-N 1 2 284.790 4.343 50 30 CIEALO N#Cc1ccsc1NC=[NH+]c1cccc(C(F)(F)F)c1 ZINC000095921826 185031877 /nfs/dbraw/zinc/03/18/77/185031877.db2.gz YFBVGGPJOMCLNN-UHFFFAOYSA-N 1 2 295.289 4.410 50 30 CIEALO Cc1ccsc1/C=C/C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000006276379 170187588 /nfs/dbraw/zinc/18/75/88/170187588.db2.gz OQEPFNRAYOVUCV-VOTSOKGWSA-N 1 2 294.379 4.138 50 30 CIEALO C[NH+]=C(Nc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000022632887 171395118 /nfs/dbraw/zinc/39/51/18/171395118.db2.gz OJEVAUZMEKVYAK-UHFFFAOYSA-N 1 2 279.170 4.291 50 30 CIEALO CSC(Nc1ccc(C)cc1C)=[NH+]Cc1ccco1 ZINC000004381706 567857371 /nfs/dbraw/zinc/85/73/71/567857371.db2.gz YCEUDROFLHBVDX-UHFFFAOYSA-N 1 2 274.389 4.228 50 30 CIEALO CN(C)c1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000003091611 567883521 /nfs/dbraw/zinc/88/35/21/567883521.db2.gz SSYNSOYWXDFBNQ-RZZDJWKDSA-N 1 2 250.345 4.168 50 30 CIEALO C=CC[NH+](CC=C)Cc1ccc(Cl)cc1Cl ZINC000004688999 567901847 /nfs/dbraw/zinc/90/18/47/567901847.db2.gz TZKPCMNRBZFZEU-UHFFFAOYSA-N 1 2 256.176 4.167 50 30 CIEALO Cc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1C ZINC000044843941 567946106 /nfs/dbraw/zinc/94/61/06/567946106.db2.gz HFIOTJFCKMOHEQ-VAWYXSNFSA-N 1 2 294.398 4.178 50 30 CIEALO CC(C)c1ccc(C/[NH+]=C/c2ccccc2O)cc1 ZINC000051315042 567944119 /nfs/dbraw/zinc/94/41/19/567944119.db2.gz INEZISNPQABZJS-LDADJPATSA-N 1 2 253.345 4.135 50 30 CIEALO Oc1ccc2ccccc2c1/C=[NH+]/C1CCCCC1 ZINC000100457892 570258903 /nfs/dbraw/zinc/25/89/03/570258903.db2.gz BALNFYMIMXPXOU-LDADJPATSA-N 1 2 253.345 4.297 50 30 CIEALO