smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(CN2CCC([N@@H+]3CCCOCC3)CC2)cc1 ZINC000584908859 813615720 /nfs/dbraw/zinc/61/57/20/813615720.db2.gz OETDBWOVYOQJNJ-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO C#C[C@H](CCC)N[C@@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952151 816667696 /nfs/dbraw/zinc/66/76/96/816667696.db2.gz BSKPVRKHAHWENJ-IUODEOHRSA-N 1 0 252.402 2.053 50 30 CEEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)C(=O)N1CCCCC1 ZINC000037749370 361928355 /nfs/dbraw/zinc/92/83/55/361928355.db2.gz IFVQXUUQPAELSF-ZDUSSCGKSA-N 1 0 271.364 2.049 50 30 CEEARO C[C@H]([NH2+]Cc1cc(F)c(C#N)c(F)c1)[C@H]1CCCO1 ZINC000685943447 539306753 /nfs/dbraw/zinc/30/67/53/539306753.db2.gz PPCKEBYKUOSGNP-LKFCYVNXSA-N 1 0 266.291 2.494 50 30 CEEARO O=CC1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000054238931 343586820 /nfs/dbraw/zinc/58/68/20/343586820.db2.gz LLLXWPQJPJVDFV-UHFFFAOYSA-N 1 0 262.309 2.048 50 30 CEEARO CN(C)C(=[NH+]C[C@H]1C[C@@]12CCc1ccccc12)N(C)C ZINC000087001523 344102562 /nfs/dbraw/zinc/10/25/62/344102562.db2.gz JEYRKNARBSVGTB-PBHICJAKSA-N 1 0 271.408 2.370 50 30 CEEARO N#Cc1nccnc1NC[C@@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000584886059 344997512 /nfs/dbraw/zinc/99/75/12/344997512.db2.gz MKRQGPPRQPQPNZ-ZDUSSCGKSA-N 1 0 285.395 2.415 50 30 CEEARO CCC[C@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])CC[NH2+]1 ZINC000585139257 345007665 /nfs/dbraw/zinc/00/76/65/345007665.db2.gz HQNTWFAWJFVMRY-LBPRGKRZSA-N 1 0 274.324 2.045 50 30 CEEARO N#Cc1cccc(NC(=O)N2CCC[N@@H+](C3CC3)CC2)c1 ZINC000057988037 362603706 /nfs/dbraw/zinc/60/37/06/362603706.db2.gz ZYLQSVYEDQUNKJ-UHFFFAOYSA-N 1 0 284.363 2.260 50 30 CEEARO CCCNC(=O)c1cccc(CNC(=[NH2+])N[C@@H](C)CC)c1 ZINC000069583653 362983295 /nfs/dbraw/zinc/98/32/95/362983295.db2.gz QGSCYHCROLZPFF-LBPRGKRZSA-N 1 0 290.411 2.029 50 30 CEEARO C#CC[N@@H+](Cc1cnc2nc(C)cc(C)n12)CC1CC1 ZINC000092099381 539818303 /nfs/dbraw/zinc/81/83/03/539818303.db2.gz MQMRLAFKGZSFOL-UHFFFAOYSA-N 1 0 268.364 2.191 50 30 CEEARO CC[C@H](C)NC(=[NH2+])NCc1ccc(Cn2ccnc2)cc1 ZINC000072280460 363125553 /nfs/dbraw/zinc/12/55/53/363125553.db2.gz LOGVCRUYQRQOJE-ZDUSSCGKSA-N 1 0 285.395 2.134 50 30 CEEARO CC(Cl)(Cl)C(=O)ONC1=NCCCCC1 ZINC000003188888 361267107 /nfs/dbraw/zinc/26/71/07/361267107.db2.gz ZYYNGGFJYVDPDJ-UHFFFAOYSA-N 1 0 253.129 2.201 50 30 CEEARO C/[NH+]=C1/c2c(C)c3cc(OC)ccc3n2CCN1C ZINC000004124006 361301962 /nfs/dbraw/zinc/30/19/62/361301962.db2.gz RTTSYMZFCZYNNR-NXVVXOECSA-N 1 0 257.337 2.280 50 30 CEEARO COc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000004223027 361306400 /nfs/dbraw/zinc/30/64/00/361306400.db2.gz ACOPSVRRGZARKA-UHFFFAOYSA-N 1 0 286.335 2.195 50 30 CEEARO CC(=O)O/N=C(\c1ccc(F)cc1F)C1CC[NH2+]CC1 ZINC000081990583 363749193 /nfs/dbraw/zinc/74/91/93/363749193.db2.gz WCXWCTJJYPQSJB-JXAWBTAJSA-N 1 0 282.290 2.232 50 30 CEEARO CC#CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccccc2)C1 ZINC000012297768 361376998 /nfs/dbraw/zinc/37/69/98/361376998.db2.gz NFZKPDKLOYJVPP-INIZCTEOSA-N 1 0 270.376 2.133 50 30 CEEARO CC[N@H+](Cc1ccc(C#N)cc1OC)C(C)(C)CO ZINC000097096414 364447784 /nfs/dbraw/zinc/44/77/84/364447784.db2.gz USBNWFGJTPVUTR-UHFFFAOYSA-N 1 0 262.353 2.160 50 30 CEEARO C#CC[N@@H+](CCc1nnc(N)s1)[C@H]1CCc2ccccc21 ZINC000097373522 364493826 /nfs/dbraw/zinc/49/38/26/364493826.db2.gz JBMKCKMADIPBMR-AWEZNQCLSA-N 1 0 298.415 2.286 50 30 CEEARO C[C@@H]([NH2+]CCC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCCO1 ZINC000097374222 364495936 /nfs/dbraw/zinc/49/59/36/364495936.db2.gz HQYXCQOAIAYHIN-DOMZBBRYSA-N 1 0 287.363 2.044 50 30 CEEARO [NH2+]=C(NCc1cc(Cl)sc1Cl)N1CCOCC1 ZINC000195548618 370141025 /nfs/dbraw/zinc/14/10/25/370141025.db2.gz UTEHKMYXMGUVLO-UHFFFAOYSA-N 1 0 294.207 2.202 50 30 CEEARO C=CCNC(=O)CC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000252486673 371444217 /nfs/dbraw/zinc/44/42/17/371444217.db2.gz HOHYUVIBXFUCHV-UHFFFAOYSA-N 1 0 297.402 2.236 50 30 CEEARO C(=NNC1=Cn2c3ccccc3nc2N[NH2+]1)c1ccccc1 ZINC000252623071 371459380 /nfs/dbraw/zinc/45/93/80/371459380.db2.gz OJLWIYQXNBLKPI-UHFFFAOYSA-N 1 0 290.330 2.346 50 30 CEEARO C#CCOc1ccc(C[NH2+][C@H](C)[C@@H]2CCOC2)cc1 ZINC000266143575 190234543 /nfs/dbraw/zinc/23/45/43/190234543.db2.gz HVHUZFPXMBKLIC-UKRRQHHQSA-N 1 0 259.349 2.213 50 30 CEEARO C=CCn1cc(C[NH2+][C@@H](CC)c2cnn(C)c2)c(C)n1 ZINC000055071692 394561118 /nfs/dbraw/zinc/56/11/18/394561118.db2.gz HICFTMCYZDGEFX-HNNXBMFYSA-N 1 0 273.384 2.352 50 30 CEEARO COC(=O)c1[nH]c2ccc(C)cc2c1/[NH+]=C/N(C)C ZINC000100152124 394702874 /nfs/dbraw/zinc/70/28/74/394702874.db2.gz OLTADUJDNGJVKR-OVCLIPMQSA-N 1 0 259.309 2.484 50 30 CEEARO C[C@H]1CCCC[N@@H+]1CC(=O)Nc1ccc(C#N)cc1 ZINC000003583694 169899772 /nfs/dbraw/zinc/89/97/72/169899772.db2.gz GVNNEZPEIXRXFP-LBPRGKRZSA-N 1 0 257.337 2.371 50 30 CEEARO CCC(C)(C)[NH2+]C[C@@H](O)COc1ccccc1C#N ZINC000004214111 169944529 /nfs/dbraw/zinc/94/45/29/169944529.db2.gz MMKLQZPUMDLVHF-CYBMUJFWSA-N 1 0 262.353 2.076 50 30 in-man CEEARO OCC#Cc1ccc(C[NH+]2CCC3(CCOCC3)CC2)cc1 ZINC000072147228 176325793 /nfs/dbraw/zinc/32/57/93/176325793.db2.gz BJSKRZLUJJGAIZ-UHFFFAOYSA-N 1 0 299.414 2.423 50 30 CEEARO C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@H](c2ccccc2)C1)C1CC1 ZINC000069655656 260262392 /nfs/dbraw/zinc/26/23/92/260262392.db2.gz MMVDZPGYUYUCOQ-YJBOKZPZSA-N 1 0 297.402 2.284 50 30 CEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1 ZINC000368085318 267145762 /nfs/dbraw/zinc/14/57/62/267145762.db2.gz ZKWJLAOXAKTZNN-JQIJEIRASA-N 1 0 281.360 2.393 50 30 CEEARO C#Cc1ccc(C[NH2+][C@H]2CCCN(c3ncccn3)C2)cc1 ZINC000012055472 275388091 /nfs/dbraw/zinc/38/80/91/275388091.db2.gz YVHGPBYCYXNYHT-KRWDZBQOSA-N 1 0 292.386 2.217 50 30 CEEARO C=CCc1cc(C)ccc1OCCCC[NH2+]CCO ZINC000003000901 519130155 /nfs/dbraw/zinc/13/01/55/519130155.db2.gz VASXSPOIJLXVGZ-UHFFFAOYSA-N 1 0 263.381 2.464 50 30 CEEARO c1csc(CNC(NC[C@H]2CCCO2)=[NH+]CC2CC2)c1 ZINC000078808764 622548850 /nfs/dbraw/zinc/54/88/50/622548850.db2.gz QGPZXCGKTRPWOU-CYBMUJFWSA-N 1 0 293.436 2.372 50 30 CEEARO CCNC(=[NH2+])N(C)Cc1ccc(C(F)(F)F)cc1 ZINC000095959593 632350412 /nfs/dbraw/zinc/35/04/12/632350412.db2.gz XYRVPDOTUNDPKQ-UHFFFAOYSA-N 1 0 259.275 2.472 50 30 CEEARO C=CCn1ncc(CN(C)[C@@H](C)c2ccncn2)c1C ZINC000820505267 810553984 /nfs/dbraw/zinc/55/39/84/810553984.db2.gz JPJFESXJNJLAGW-ZDUSSCGKSA-N 1 0 271.368 2.361 50 30 CEEARO CCC#CC[N@H+](C)CC1(N2CCOCC2)CCCCC1 ZINC000822523024 810584859 /nfs/dbraw/zinc/58/48/59/810584859.db2.gz KIGAWRHGKBLEOQ-UHFFFAOYSA-N 1 0 278.440 2.367 50 30 CEEARO CC#CCCCC[NH+]1CCN(C(=O)c2ccncc2)CC1 ZINC000095945457 185037926 /nfs/dbraw/zinc/03/79/26/185037926.db2.gz VYGYQXSFFWOIPQ-UHFFFAOYSA-N 1 0 285.391 2.033 50 30 CEEARO C[NH+](C)CCNc1oc(-c2ccccc2)nc1C#N ZINC000032675041 361750543 /nfs/dbraw/zinc/75/05/43/361750543.db2.gz KZCGLIXKKICLID-UHFFFAOYSA-N 1 0 256.309 2.187 50 30 CEEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1cccc(F)c1 ZINC000008300009 343362384 /nfs/dbraw/zinc/36/23/84/343362384.db2.gz KNPFQVHPYVIOCE-HEHGZKQESA-N 1 0 288.366 2.452 50 30 biogenic,in-vitro CEEARO Cc1ccc(NC(=O)C[n+]2cn(C)c3ccccc32)cc1 ZINC000048544814 343530966 /nfs/dbraw/zinc/53/09/66/343530966.db2.gz XCHATRCIEPDTBJ-UHFFFAOYSA-O 1 0 280.351 2.413 50 30 CEEARO Cc1csc(CCCNC(NC2CC2)=[NH+]C2CC2)n1 ZINC000075127834 343839731 /nfs/dbraw/zinc/83/97/31/343839731.db2.gz SYIGWFIEBHVSGK-UHFFFAOYSA-N 1 0 278.425 2.244 50 30 CEEARO C=C(C)C[N@@H+]1CCC[C@H](C(=O)Nc2nccs2)C1 ZINC000058340942 362622979 /nfs/dbraw/zinc/62/29/79/362622979.db2.gz YLTIJUDTRKPNNM-NSHDSACASA-N 1 0 265.382 2.370 50 30 CEEARO C=C(C)C[N@@H+]1CCN(C[C@H](O)c2ccccc2)[C@@H](C)C1 ZINC000069739248 362995952 /nfs/dbraw/zinc/99/59/52/362995952.db2.gz PWAWAEZYVHJJMG-RDJZCZTQSA-N 1 0 274.408 2.302 50 30 CEEARO CN(CC[NH+]1CCCC1)C(=O)Nc1cccc(C#N)c1 ZINC000071185203 363108955 /nfs/dbraw/zinc/10/89/55/363108955.db2.gz CXFNDKBJELRPHP-UHFFFAOYSA-N 1 0 272.352 2.118 50 30 CEEARO CCC[N@H+](C)CCC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000071900234 363118425 /nfs/dbraw/zinc/11/84/25/363118425.db2.gz PZOQMGWASAUXBS-AWEZNQCLSA-N 1 0 295.333 2.378 50 30 CEEARO CS[C@H]1CN(c2nc(C)cc(C)c2C#N)C[C@H]1[NH+](C)C ZINC000271669247 191269920 /nfs/dbraw/zinc/26/99/20/191269920.db2.gz WSGNBUGIDBHSRD-KGLIPLIRSA-N 1 0 290.436 2.052 50 30 CEEARO C[NH+]1CCC(=NOC(=O)c2ccc(F)cc2)CC1 ZINC000000262167 361152869 /nfs/dbraw/zinc/15/28/69/361152869.db2.gz HOUCSVOBFRHKAZ-UHFFFAOYSA-N 1 0 250.273 2.064 50 30 CEEARO O=C(C[n+]1ccncc1)c1ccc(Br)cc1 ZINC000001664827 361215366 /nfs/dbraw/zinc/21/53/66/361215366.db2.gz DZOWAIMJUVVXJE-UHFFFAOYSA-N 1 0 278.129 2.015 50 30 CEEARO O=C(C[n+]1csc2ccccc21)c1ccc(O)c(O)c1 ZINC000001685916 361217238 /nfs/dbraw/zinc/21/72/38/361217238.db2.gz GQUHOIACQXLOJP-UHFFFAOYSA-O 1 0 286.332 2.483 50 30 CEEARO CC[N+](CC)(CC#Cc1ccccc1)CC(=O)OC ZINC000004349164 361313590 /nfs/dbraw/zinc/31/35/90/361313590.db2.gz MLWXBAMBKZKLMB-UHFFFAOYSA-N 1 0 260.357 2.068 50 30 CEEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCCCCC1 ZINC000012421485 361384488 /nfs/dbraw/zinc/38/44/88/361384488.db2.gz TVQBBAJYUGACKD-HUUCEWRRSA-N 1 0 253.386 2.042 50 30 CEEARO CC(C)[C@H]([NH2+]CC(=O)NCCC#N)c1ccc(F)cc1 ZINC000027369497 361653271 /nfs/dbraw/zinc/65/32/71/361653271.db2.gz QDOGRWUEPLQAKZ-HNNXBMFYSA-N 1 0 277.343 2.142 50 30 CEEARO C[C@@H](CCc1cccc(F)c1)[NH+]1CCN(CC#N)CC1 ZINC000097084356 364443901 /nfs/dbraw/zinc/44/39/01/364443901.db2.gz LDMVAPQOKYSEJI-AWEZNQCLSA-N 1 0 275.371 2.288 50 30 CEEARO CC(C)[C@@H](CCO)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000097096417 364447168 /nfs/dbraw/zinc/44/71/68/364447168.db2.gz MPWHEYPPNAZHFA-CQSZACIVSA-N 1 0 250.317 2.194 50 30 CEEARO CC(C)C[N@@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000097200673 364475667 /nfs/dbraw/zinc/47/56/67/364475667.db2.gz NERRYAPJFOFOQV-CQSZACIVSA-N 1 0 258.369 2.343 50 30 CEEARO Cc1cc(C)n(C[C@H](C)CNC(=[NH2+])N2CCC[C@@H](C)C2)n1 ZINC000104174914 364682765 /nfs/dbraw/zinc/68/27/65/364682765.db2.gz NBAGXEICXVVNDH-CHWSQXEVSA-N 1 0 291.443 2.183 50 30 CEEARO C[N@@H+]1CCCC[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000215501432 370176096 /nfs/dbraw/zinc/17/60/96/370176096.db2.gz KQPOYRSZVQDXKT-HNNXBMFYSA-N 1 0 271.364 2.049 50 30 CEEARO CCNC(NC[C@@H](c1cccnc1)C(C)C)=[NH+]CC ZINC000195536231 370138153 /nfs/dbraw/zinc/13/81/53/370138153.db2.gz XQTDZOQGMWHDQL-CQSZACIVSA-N 1 0 262.401 2.396 50 30 CEEARO N#Cc1cccc(CN2CCCO[C@@H](C[NH+]3CCCC3)C2)c1 ZINC000216509238 370188666 /nfs/dbraw/zinc/18/86/66/370188666.db2.gz MNOOVTWLKMJGHM-SFHVURJKSA-N 1 0 299.418 2.245 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)o1)CC1CC1 ZINC000036098034 394494878 /nfs/dbraw/zinc/49/48/78/394494878.db2.gz IZHSFERCBXEBGC-OAHLLOKOSA-N 1 0 279.380 2.364 50 30 CEEARO C=CC[NH+](CC=C)C[C@H](O)COCc1ccc(OC)cc1 ZINC000065564843 394575337 /nfs/dbraw/zinc/57/53/37/394575337.db2.gz KVDRLUFEYNIJIP-INIZCTEOSA-N 1 0 291.391 2.247 50 30 CEEARO Cc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)cc1C ZINC000072169437 394591295 /nfs/dbraw/zinc/59/12/95/394591295.db2.gz PCCIKTFOXMMAEM-UHFFFAOYSA-N 1 0 278.359 2.465 50 30 CEEARO CCCCCCC=C[N+](=O)N[C@H](COC)[C@H](C)O ZINC000526055766 395274832 /nfs/dbraw/zinc/27/48/32/395274832.db2.gz JYEJKYRGGNHIFS-CCJARXIYSA-N 1 0 259.370 2.150 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005042317 170059934 /nfs/dbraw/zinc/05/99/34/170059934.db2.gz XKXQCRVBHFCBCT-UHFFFAOYSA-N 1 0 299.286 2.381 50 30 CEEARO C[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000020653153 171269141 /nfs/dbraw/zinc/26/91/41/171269141.db2.gz XWXXYLIGPHKWNO-CHWSQXEVSA-N 1 0 260.337 2.046 50 30 CEEARO N#Cc1cccc(OCC[N@@H+]2CCC[C@@H]2Cn2cccn2)c1 ZINC000071875712 176285612 /nfs/dbraw/zinc/28/56/12/176285612.db2.gz VKIAVMKJVPUTLN-MRXNPFEDSA-N 1 0 296.374 2.298 50 30 CEEARO N#Cc1c(F)cccc1NCCCC[N@H+]1CCC[C@H]1CO ZINC000071893770 176291748 /nfs/dbraw/zinc/29/17/48/176291748.db2.gz ILRWLLCZGGDJDA-ZDUSSCGKSA-N 1 0 291.370 2.346 50 30 CEEARO C[NH+](C)[C@H](CNc1ncccc1C#N)c1ccco1 ZINC000067949221 276867134 /nfs/dbraw/zinc/86/71/34/276867134.db2.gz YXIQGUJZIZHMBB-GFCCVEGCSA-N 1 0 256.309 2.261 50 30 CEEARO Cc1ccnc(N2CCC[C@@H]([NH+](C)C)CC2)c1C#N ZINC000253432744 281455587 /nfs/dbraw/zinc/45/55/87/281455587.db2.gz NJXORVIGMMYKLV-CYBMUJFWSA-N 1 0 258.369 2.182 50 30 CEEARO CCCCCCCCCC(=O)NCCN1CC[NH2+]CC1 ZINC000100720203 519975666 /nfs/dbraw/zinc/97/56/66/519975666.db2.gz BSFPXLVIEJNUSB-UHFFFAOYSA-N 1 0 283.460 2.149 50 30 CEEARO [NH2+]=C(NCCc1coc(-c2ccc(F)cc2)n1)NC1CC1 ZINC000069350326 526805393 /nfs/dbraw/zinc/80/53/93/526805393.db2.gz PPABQRWXMXCPIX-UHFFFAOYSA-N 1 0 288.326 2.090 50 30 CEEARO CCNC(NCc1ccccc1-n1nc(C)cc1C)=[NH+]C ZINC000095975828 632351717 /nfs/dbraw/zinc/35/17/17/632351717.db2.gz QNBQZMWTBBMCJU-UHFFFAOYSA-N 1 0 285.395 2.174 50 30 CEEARO C=CCNC(NCc1nccn1C)=[NH+]C1CCC(C)CC1 ZINC000073633368 642483299 /nfs/dbraw/zinc/48/32/99/642483299.db2.gz VUISWPSKMHWBON-UHFFFAOYSA-N 1 0 289.427 2.220 50 30 CEEARO OCC#Cc1csc(C[NH+]2CCC(F)(F)CC2)c1 ZINC000405117148 803347407 /nfs/dbraw/zinc/34/74/07/803347407.db2.gz HMKHNPRHUAYCOP-UHFFFAOYSA-N 1 0 271.332 2.323 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@H]2CCC[N@@H+](CC)C2)N=N1 ZINC000952882376 815075581 /nfs/dbraw/zinc/07/55/81/815075581.db2.gz QFJQMYFQZYZLFK-CQSZACIVSA-N 1 0 290.411 2.190 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2F)cc1 ZINC000004191405 230368671 /nfs/dbraw/zinc/36/86/71/230368671.db2.gz KCPBTANLHIVYDP-UHFFFAOYSA-N 1 0 288.278 2.312 50 30 CEEARO N#Cc1cc(C[N@H+]2CCC[C@@H]2CCCO)ccc1F ZINC000095965452 185045280 /nfs/dbraw/zinc/04/52/80/185045280.db2.gz FPYXMUPMIJCKAD-CQSZACIVSA-N 1 0 262.328 2.434 50 30 CEEARO COc1ccc(C#N)cc1C[NH2+][C@H](C)C1CCOCC1 ZINC000095985371 185055407 /nfs/dbraw/zinc/05/54/07/185055407.db2.gz GIGJQXYTAJIIKL-GFCCVEGCSA-N 1 0 274.364 2.472 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1cccc(C)c1 ZINC000036100474 361828266 /nfs/dbraw/zinc/82/82/66/361828266.db2.gz PCFXSKOIRYOQMP-QGZVFWFLSA-N 1 0 293.407 2.007 50 30 CEEARO C[C@H](Cn1cccn1)[NH2+]Cc1cc(C#N)ccc1F ZINC000047944449 362233128 /nfs/dbraw/zinc/23/31/28/362233128.db2.gz FIPRKGRLYGXQRS-LLVKDONJSA-N 1 0 258.300 2.072 50 30 CEEARO N#Cc1cccc(C[N@H+]2CCC[C@H](C(=O)NCC3CC3)C2)c1 ZINC000047979991 362237123 /nfs/dbraw/zinc/23/71/23/362237123.db2.gz IWRWFMSSCZEUDG-KRWDZBQOSA-N 1 0 297.402 2.296 50 30 CEEARO C=CCNC(=[NH+]CC)N1CCC[C@@H](C(F)(F)F)C1 ZINC000172276140 344496254 /nfs/dbraw/zinc/49/62/54/344496254.db2.gz YAJOADQTHKZPPC-SNVBAGLBSA-N 1 0 263.307 2.412 50 30 CEEARO Cc1c[nH+]c(C)n1[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000409421101 344887636 /nfs/dbraw/zinc/88/76/36/344887636.db2.gz HWMBMCZWODITLE-INIZCTEOSA-N 1 0 294.358 2.459 50 30 CEEARO CCOCC1CC[NH+](Cc2cc(C#N)c(C)[nH]2)CC1 ZINC000584902139 345003873 /nfs/dbraw/zinc/00/38/73/345003873.db2.gz POLIXVDWSPYDDA-UHFFFAOYSA-N 1 0 261.369 2.443 50 30 CEEARO C=CCn1cc(C[NH2+][C@H](CO)c2ccccc2)c(C)n1 ZINC000055255562 362546850 /nfs/dbraw/zinc/54/68/50/362546850.db2.gz JWWYYKQMSILAOX-MRXNPFEDSA-N 1 0 271.364 2.201 50 30 CEEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)Nc2cccc(C#N)c2)C1 ZINC000058203179 362612825 /nfs/dbraw/zinc/61/28/25/362612825.db2.gz DHKWCOAPJQMSIH-AWEZNQCLSA-N 1 0 286.379 2.410 50 30 CEEARO Cn1cc([C@H]2OCC[C@@H]2C[NH2+]CC(C)(C)CCC#N)cn1 ZINC000084325862 539504489 /nfs/dbraw/zinc/50/44/89/539504489.db2.gz FSAZWMFHTPYIRR-HIFRSBDPSA-N 1 0 290.411 2.417 50 30 CEEARO Cc1cc2c(c(-c3cc(C#N)ccn3)c1)O[C@H](C[NH3+])C2 ZINC000067432527 362905877 /nfs/dbraw/zinc/90/58/77/362905877.db2.gz TZLLZWBKDOCTKZ-ZDUSSCGKSA-N 1 0 265.316 2.191 50 30 CEEARO Cc1cc(C#N)c(N2C[C@H]([NH+](C)C)[C@@H](C3CC3)C2)nc1C ZINC000091602882 180203371 /nfs/dbraw/zinc/20/33/71/180203371.db2.gz WMASDRGRPRFVRV-CVEARBPZSA-N 1 0 284.407 2.347 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccc(C#N)cc1)[C@@H](C)n1cccn1 ZINC000069899280 363012559 /nfs/dbraw/zinc/01/25/59/363012559.db2.gz PUSWPPMAJGZZBJ-ZIAGYGMSSA-N 1 0 284.363 2.373 50 30 CEEARO C[C@H](Cn1cccn1)[NH2+]Cc1ccc(F)cc1C#N ZINC000069951489 363016524 /nfs/dbraw/zinc/01/65/24/363016524.db2.gz OSYLZAZGGJHSLY-LLVKDONJSA-N 1 0 258.300 2.072 50 30 CEEARO C[C@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@H]1[NH+](C)C ZINC000084714255 540128763 /nfs/dbraw/zinc/12/87/63/540128763.db2.gz WMTXUCCGLAOENM-XJKSGUPXSA-N 1 0 299.418 2.244 50 30 CEEARO C#Cc1cccc(NC(=O)N2CC[N@@H+](C)[C@H](C)[C@H]2C)c1 ZINC000095467044 540163248 /nfs/dbraw/zinc/16/32/48/540163248.db2.gz MKRMPDRSBFTRLS-CHWSQXEVSA-N 1 0 271.364 2.224 50 30 CEEARO Cc1[nH]c(CN2C[C@H]3CCC[C@@H](C2)[N@H+](C)C3)cc1C#N ZINC000670470833 540428278 /nfs/dbraw/zinc/42/82/78/540428278.db2.gz PYXREVDHVPUXNF-BBRMVZONSA-N 1 0 272.396 2.111 50 30 CEEARO CC(=O)c1ccc[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001666168 361214487 /nfs/dbraw/zinc/21/44/87/361214487.db2.gz SWDZZKWYHRJGED-UHFFFAOYSA-N 1 0 258.272 2.199 50 30 CEEARO Cc1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1 ZINC000001956687 361225183 /nfs/dbraw/zinc/22/51/83/361225183.db2.gz JLVPJAJDTUCEQC-UHFFFAOYSA-N 1 0 280.303 2.272 50 30 CEEARO N#Cc1cccc(NC(=O)C[NH+]2CCCCCC2)c1 ZINC000003434088 361280208 /nfs/dbraw/zinc/28/02/08/361280208.db2.gz DDJFMYYOWSJAIZ-UHFFFAOYSA-N 1 0 257.337 2.373 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@H]3CCC[C@@H]32)CC1 ZINC000089261695 363951925 /nfs/dbraw/zinc/95/19/25/363951925.db2.gz IPBJAJFEJWGYCR-ZBFHGGJFSA-N 1 0 274.408 2.123 50 30 CEEARO C[NH+](C)CCN(Cc1ccco1)c1ncccc1C#N ZINC000095413857 364365313 /nfs/dbraw/zinc/36/53/13/364365313.db2.gz ABUNAHBZBPDZCI-UHFFFAOYSA-N 1 0 270.336 2.114 50 30 CEEARO COc1ccc(C#N)cc1C[N@@H+]1[C@@H](C)CCC[C@H]1CO ZINC000095999296 364397556 /nfs/dbraw/zinc/39/75/56/364397556.db2.gz PEHRUOQLLSPVOD-WFASDCNBSA-N 1 0 274.364 2.302 50 30 CEEARO O=C(C[n+]1ccccc1)OC12CC3CC(CC(C3)C1)C2 ZINC000004996890 283875621 /nfs/dbraw/zinc/87/56/21/283875621.db2.gz XMXKGCVLNZKDJU-UHFFFAOYSA-N 1 0 272.368 2.486 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+][C@H]1CCCC1(C)C ZINC000170607216 367386003 /nfs/dbraw/zinc/38/60/03/367386003.db2.gz CVEYBFLPBVLSOA-SWLSCSKDSA-N 1 0 265.401 2.209 50 30 CEEARO N#Cc1csc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)c1 ZINC000188407809 369351666 /nfs/dbraw/zinc/35/16/66/369351666.db2.gz HZXMHPFWHJDTOG-ZDUSSCGKSA-N 1 0 272.377 2.481 50 30 CEEARO N#Cc1c(F)cccc1N1CCC[N@@H+]2CCC[C@H]2C1 ZINC000247639604 371130931 /nfs/dbraw/zinc/13/09/31/371130931.db2.gz GJXVILBCJDPTML-LBPRGKRZSA-N 1 0 259.328 2.372 50 30 CEEARO COc1c2c(cc3c1[C@@H](CC(C)=NO)[N@H+](C)CC3)OCO2 ZINC000252680287 371468516 /nfs/dbraw/zinc/46/85/16/371468516.db2.gz YOYOJDLMJVKPRB-LLVKDONJSA-N 1 0 292.335 2.193 50 30 CEEARO CS[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H]1[NH+](C)C ZINC000270679726 372898285 /nfs/dbraw/zinc/89/82/85/372898285.db2.gz ULWFXFSQWAJGCS-LSDHHAIUSA-N 1 0 293.411 2.175 50 30 CEEARO Cc1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000003132939 260010950 /nfs/dbraw/zinc/01/09/50/260010950.db2.gz WEHABZBZYQRSME-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1ccc(C)o1 ZINC000036097900 394494519 /nfs/dbraw/zinc/49/45/19/394494519.db2.gz VTNYPZJSBTWHQM-AWEZNQCLSA-N 1 0 267.369 2.364 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)c1 ZINC000042797483 394504554 /nfs/dbraw/zinc/50/45/54/394504554.db2.gz QOXNIXWXDPMYNZ-MRXNPFEDSA-N 1 0 293.374 2.107 50 30 CEEARO C=CCC(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067674103 394580191 /nfs/dbraw/zinc/58/01/91/394580191.db2.gz FEHQJWWBZMWXTC-OAHLLOKOSA-N 1 0 297.402 2.463 50 30 CEEARO C[NH+](C)Cc1cc(CNc2nccnc2C#N)ccc1F ZINC000071908976 394589934 /nfs/dbraw/zinc/58/99/34/394589934.db2.gz JYMDRBYASYDIDP-UHFFFAOYSA-N 1 0 285.326 2.161 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)Cc2ccc(F)cc2)CC1 ZINC000096182348 394676554 /nfs/dbraw/zinc/67/65/54/394676554.db2.gz LIGMCMRUYIKRFE-UHFFFAOYSA-N 1 0 276.355 2.135 50 30 CEEARO C=CC[C@H](C)[C@H](C)[NH2+][C@H](C)[C@H](C)N1CCOCC1 ZINC000108114773 400267404 /nfs/dbraw/zinc/26/74/04/400267404.db2.gz BOBYWLFRNUFRSU-XQLPTFJDSA-N 1 0 254.418 2.286 50 30 CEEARO COc1ccc(C2(C[NH2+]CCC#N)CCOCC2)cc1 ZINC000006756323 170241216 /nfs/dbraw/zinc/24/12/16/170241216.db2.gz HOXDPAVZOKFYFS-UHFFFAOYSA-N 1 0 274.364 2.247 50 30 CEEARO C[C@H]1CCC[N@H+](CC(=O)Nc2ccc(C#N)cc2)C1 ZINC000009996411 170393562 /nfs/dbraw/zinc/39/35/62/170393562.db2.gz FCWNEZMAICYRFQ-LBPRGKRZSA-N 1 0 257.337 2.229 50 30 CEEARO N#Cc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000014135019 170619555 /nfs/dbraw/zinc/61/95/55/170619555.db2.gz AYVVVVWRKNKIKO-UHFFFAOYSA-N 1 0 271.364 2.164 50 30 CEEARO COc1ccc(C(=O)C[n+]2cccc(C)c2)cc1[N+](=O)[O-] ZINC000004831588 226611743 /nfs/dbraw/zinc/61/17/43/226611743.db2.gz UVDZPHYCTUAAAS-UHFFFAOYSA-N 1 0 287.295 2.082 50 30 CEEARO CCC[C@H]1CN(c2nc(C)c(C)cc2C#N)C[C@@H]1[NH3+] ZINC000091745674 273622766 /nfs/dbraw/zinc/62/27/66/273622766.db2.gz QOZQDXYSDLDXOI-JSGCOSHPSA-N 1 0 258.369 2.134 50 30 CEEARO CC1(C)C(c2ccccc2)[N+](=O)[C@]2(CCCCC2=O)N1O ZINC000001800679 280888897 /nfs/dbraw/zinc/88/88/97/280888897.db2.gz YLQSHXHWFBZPBD-MRXNPFEDSA-N 1 0 288.347 2.309 50 30 CEEARO C=C(C)C[C@@H](C)C(=O)N[C@]1(C)C[NH+]2CCC1CC2 ZINC000585126742 813691659 /nfs/dbraw/zinc/69/16/59/813691659.db2.gz HGTHBHFYNRQEQF-IUODEOHRSA-N 1 0 250.386 2.189 50 30 CEEARO COCCCN=C1Nc2ccccc2NC12CC[NH2+]CC2 ZINC000032918734 361766260 /nfs/dbraw/zinc/76/62/60/361766260.db2.gz OKCBYDGVXFBUMJ-UHFFFAOYSA-N 1 0 288.395 2.081 50 30 CEEARO N#Cc1cc(C[NH2+][C@@H]2CCCC[C@@H]2CO)ccc1F ZINC000125346027 187180461 /nfs/dbraw/zinc/18/04/61/187180461.db2.gz BIQMCOHWEDKXMK-IUODEOHRSA-N 1 0 262.328 2.338 50 30 CEEARO C[C@H](O)C[C@@H](C[NH+]=C(N(C)C)N(C)C)c1ccccc1 ZINC000097014552 185151973 /nfs/dbraw/zinc/15/19/73/185151973.db2.gz LHVOBVFHUOGYRD-ZFWWWQNUSA-N 1 0 277.412 2.020 50 30 CEEARO C[C@H]([NH2+]Cc1cc(F)c(C#N)c(F)c1)[C@@H]1CCCO1 ZINC000685943455 539306704 /nfs/dbraw/zinc/30/67/04/539306704.db2.gz PPCKEBYKUOSGNP-XPTSAGLGSA-N 1 0 266.291 2.494 50 30 CEEARO CS[C@@H]1CCC[C@H]1[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000110642484 344269347 /nfs/dbraw/zinc/26/93/47/344269347.db2.gz MWNKWMVCJRBUBM-UMVBOHGHSA-N 1 0 295.452 2.011 50 30 CEEARO C[NH+]=C(NC[C@H](C)COc1ccccc1OC)NC1CC1 ZINC000179146378 344504567 /nfs/dbraw/zinc/50/45/67/344504567.db2.gz WIUZMXKCUNBQJC-LBPRGKRZSA-N 1 0 291.395 2.038 50 30 CEEARO N#C[C@@H]1CCCN(CC[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000252510085 344640157 /nfs/dbraw/zinc/64/01/57/344640157.db2.gz ZBDJPSBEFAQZED-KRWDZBQOSA-N 1 0 298.434 2.044 50 30 CEEARO N#Cc1cccnc1N1CC[NH+](CCc2cccs2)CC1 ZINC000057141371 362571592 /nfs/dbraw/zinc/57/15/92/362571592.db2.gz ZNQIFGXAXASKQA-UHFFFAOYSA-N 1 0 298.415 2.379 50 30 CEEARO CC[NH+](CC)CC#CCOc1c(OC)cccc1OC ZINC000058159026 362608989 /nfs/dbraw/zinc/60/89/89/362608989.db2.gz BMMBZLMQYYOEAG-UHFFFAOYSA-N 1 0 277.364 2.428 50 30 CEEARO C[NH+](C)C[C@@H]1CCCCN1C(=O)c1cccc(C#N)c1 ZINC000066948648 362894821 /nfs/dbraw/zinc/89/48/21/362894821.db2.gz XSSYTITTWHJWCZ-HNNXBMFYSA-N 1 0 271.364 2.115 50 30 CEEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(OC)nn1 ZINC000067867014 362928741 /nfs/dbraw/zinc/92/87/41/362928741.db2.gz DWLINBBALQJUIQ-CYBMUJFWSA-N 1 0 277.368 2.295 50 30 CEEARO C=CC[C@]1(CO)CCC[N@H+](Cc2cncn2C2CC2)C1 ZINC000091410623 180148764 /nfs/dbraw/zinc/14/87/64/180148764.db2.gz LISDTAMKPUBCBF-INIZCTEOSA-N 1 0 275.396 2.369 50 30 CEEARO C#CCNC(=O)C[NH2+]C1(c2ccc(Cl)cc2)CCC1 ZINC000069666871 362990650 /nfs/dbraw/zinc/99/06/50/362990650.db2.gz RSYDCXRDDVUAIU-UHFFFAOYSA-N 1 0 276.767 2.058 50 30 CEEARO N#Cc1cccc(C[NH2+]CCC(=O)NCc2ccccc2)c1 ZINC000069779596 363000733 /nfs/dbraw/zinc/00/07/33/363000733.db2.gz AYNJHKAVIDZBKH-UHFFFAOYSA-N 1 0 293.370 2.354 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCC[C@H](CN2CCOCC2)C1 ZINC000069856026 363008535 /nfs/dbraw/zinc/00/85/35/363008535.db2.gz PXQTWJCMFKARLY-MRXNPFEDSA-N 1 0 299.418 2.102 50 30 CEEARO C[N@H+](CC#CCNC(=O)C(C)(C)C)Cc1ccccc1 ZINC000075165105 363447240 /nfs/dbraw/zinc/44/72/40/363447240.db2.gz QMKPVYZDCOTTLB-UHFFFAOYSA-N 1 0 272.392 2.284 50 30 CEEARO C#Cc1cccc(NC(=O)N2CC[N@@H+](C)[C@H](C)[C@@H]2C)c1 ZINC000095467042 540163501 /nfs/dbraw/zinc/16/35/01/540163501.db2.gz MKRMPDRSBFTRLS-OLZOCXBDSA-N 1 0 271.364 2.224 50 30 CEEARO N#Cc1ccnc(N2CC[C@@H]([NH+]3CCCCC3)C2)c1 ZINC000110258953 283223499 /nfs/dbraw/zinc/22/34/99/283223499.db2.gz BSIZQOCENFZQHI-CQSZACIVSA-N 1 0 256.353 2.018 50 30 CEEARO NC(=O)[C@@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(Cl)cc1 ZINC000131121598 283317301 /nfs/dbraw/zinc/31/73/01/283317301.db2.gz UZLGFTDAZJKUTD-HUUCEWRRSA-N 1 0 290.794 2.325 50 30 CEEARO COc1ccc(C(=O)C=[N+]2CCn3cccc3C2C)cc1 ZINC000001812291 361222479 /nfs/dbraw/zinc/22/24/79/361222479.db2.gz JALGGJWRHMHUFO-UHFFFAOYSA-N 1 0 283.351 2.215 50 30 CEEARO Cc1c2cccn2cc[n+]1CC(=O)c1ccccc1 ZINC000001857047 361223521 /nfs/dbraw/zinc/22/35/21/361223521.db2.gz FEWQQIPQXIITBD-UHFFFAOYSA-N 1 0 251.309 2.418 50 30 CEEARO C=CCc1cc(C)ccc1OCCC[NH2+]C[C@@H](C)O ZINC000002880113 361256438 /nfs/dbraw/zinc/25/64/38/361256438.db2.gz IIBIOIWZFSCNSP-CQSZACIVSA-N 1 0 263.381 2.463 50 30 CEEARO C=CCN1CC[N@@H+](Cc2ccc(CC)cc2)CCC1=O ZINC000015071612 361465046 /nfs/dbraw/zinc/46/50/46/361465046.db2.gz RXZOGUPFLXJFJJ-UHFFFAOYSA-N 1 0 272.392 2.469 50 30 CEEARO CC(C)[C@@H]([NH2+]CC(=O)NCCC#N)c1ccc(F)cc1 ZINC000027369493 361651585 /nfs/dbraw/zinc/65/15/85/361651585.db2.gz QDOGRWUEPLQAKZ-OAHLLOKOSA-N 1 0 277.343 2.142 50 30 CEEARO CC[C@H]1CCCCC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000092797569 364108396 /nfs/dbraw/zinc/10/83/96/364108396.db2.gz AIQLOTXFDHEFAD-AWEZNQCLSA-N 1 0 265.401 2.403 50 30 CEEARO C#CC[N@@H+](CCCS(=O)(=O)C(C)C)C1CCCCC1 ZINC000095412396 364363879 /nfs/dbraw/zinc/36/38/79/364363879.db2.gz HFHLWFQSFHSXNJ-UHFFFAOYSA-N 1 0 285.453 2.468 50 30 CEEARO CC(C)c1nnc(CNC(=[NH2+])N2CCC[C@H](C)C2)s1 ZINC000097227554 364481187 /nfs/dbraw/zinc/48/11/87/364481187.db2.gz PKUAFLJIFMDKEW-JTQLQIEISA-N 1 0 281.429 2.208 50 30 CEEARO C[C@@H]([NH2+]CCC(=O)Nc1ccc(C#N)cc1)[C@H]1CCCO1 ZINC000097374224 364495776 /nfs/dbraw/zinc/49/57/76/364495776.db2.gz HQYXCQOAIAYHIN-IUODEOHRSA-N 1 0 287.363 2.044 50 30 CEEARO CCNC(NC[C@@H](C)c1ncc(C)s1)=[NH+]CC ZINC000195560949 189680484 /nfs/dbraw/zinc/68/04/84/189680484.db2.gz VWJHONCEHCGQJC-SECBINFHSA-N 1 0 254.403 2.130 50 30 CEEARO N#Cc1ccc(CN[C@H]2CC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000223929394 370273156 /nfs/dbraw/zinc/27/31/56/370273156.db2.gz QPXLAGXKYWXJSM-HOTGVXAUSA-N 1 0 255.365 2.275 50 30 CEEARO N#Cc1ccccc1C[NH+]1CCC2(CC1)C[C@H](O)CCO2 ZINC000253414187 371518078 /nfs/dbraw/zinc/51/80/78/371518078.db2.gz WRMCDLVADVPXDP-MRXNPFEDSA-N 1 0 286.375 2.064 50 30 CEEARO CCc1cccc2c(C=NN3CCN(C)CC3)c[nH]c21 ZINC000254568184 371537112 /nfs/dbraw/zinc/53/71/12/371537112.db2.gz YPVVHOWBWGYTOU-UHFFFAOYSA-N 1 0 270.380 2.312 50 30 CEEARO CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CCc1cnn(C)c1 ZINC000328593864 376854296 /nfs/dbraw/zinc/85/42/96/376854296.db2.gz SQWKDICHEFHVPH-GFCCVEGCSA-N 1 0 266.389 2.038 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2sccc2C)CC1 ZINC000096182329 256794577 /nfs/dbraw/zinc/79/45/77/256794577.db2.gz MIRPHHMEOOTPCW-UHFFFAOYSA-N 1 0 264.394 2.437 50 30 CEEARO CC[C@@H](C)NC(=[NH2+])NCC1(c2ccccc2OC)CC1 ZINC000071185793 394588035 /nfs/dbraw/zinc/58/80/35/394588035.db2.gz DIFLVOPVXQWCHO-GFCCVEGCSA-N 1 0 275.396 2.430 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCCc1ccncc1 ZINC000012159311 400105534 /nfs/dbraw/zinc/10/55/34/400105534.db2.gz NMAHCPFYLUHSQE-MRXNPFEDSA-N 1 0 287.407 2.171 50 30 CEEARO CC(C)CC[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000047294707 400175420 /nfs/dbraw/zinc/17/54/20/400175420.db2.gz HDLOOIRYKNGOBX-UHFFFAOYSA-N 1 0 285.391 2.362 50 30 CEEARO CCn1c[n+](CC(=O)c2ccc(Cl)cc2Cl)cn1 ZINC000001839548 169758950 /nfs/dbraw/zinc/75/89/50/169758950.db2.gz MNWPZGMAKSSWQL-UHFFFAOYSA-N 1 0 285.154 2.380 50 30 CEEARO C=CC[C@@H]([NH2+]CCN1CCOCC1)c1ccccc1F ZINC000020130060 171018922 /nfs/dbraw/zinc/01/89/22/171018922.db2.gz PDLAZXVFHYCZQZ-MRXNPFEDSA-N 1 0 278.371 2.365 50 30 CEEARO N#Cc1ccc(OCCN2CCC[C@H]([NH+]3CCCC3)C2)cc1 ZINC000065591957 175752594 /nfs/dbraw/zinc/75/25/94/175752594.db2.gz VVXCAGAVBLJDEE-KRWDZBQOSA-N 1 0 299.418 2.497 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H]2Cn2cccn2)c1 ZINC000071875454 176284913 /nfs/dbraw/zinc/28/49/13/176284913.db2.gz QODMQIGEZMRFSF-MRXNPFEDSA-N 1 0 266.348 2.419 50 30 CEEARO CCCc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)o1 ZINC000072164468 176331243 /nfs/dbraw/zinc/33/12/43/176331243.db2.gz KCJRRYVSXGYFST-UHFFFAOYSA-N 1 0 282.347 2.394 50 30 CEEARO CC(C)OCC[NH+]1CCC(Nc2ccnc(C#N)c2)CC1 ZINC000283953681 263084927 /nfs/dbraw/zinc/08/49/27/263084927.db2.gz YKUMGZCMLWCMLT-UHFFFAOYSA-N 1 0 288.395 2.255 50 30 CEEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(C)cc2)[N+]1=O ZINC000001775467 277098187 /nfs/dbraw/zinc/09/81/87/277098187.db2.gz PANAXILERQFTPT-OAHLLOKOSA-N 1 0 276.336 2.083 50 30 CEEARO C=C(C)C[NH+]1CCN(Cc2cn3ccccc3n2)CC1 ZINC000054614313 518603469 /nfs/dbraw/zinc/60/34/69/518603469.db2.gz DOWCLSWDUSIEEP-UHFFFAOYSA-N 1 0 270.380 2.028 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1OC)C1CC1 ZINC000036102903 526810326 /nfs/dbraw/zinc/81/03/26/526810326.db2.gz CMZHNTMVBHPPKY-MRXNPFEDSA-N 1 0 291.391 2.223 50 30 CEEARO N#Cc1cccc(C[NH+]2CCC3(CC2)C[C@@H](O)CCO3)c1 ZINC000257195054 628144951 /nfs/dbraw/zinc/14/49/51/628144951.db2.gz VGZWKMRXWUCUHK-INIZCTEOSA-N 1 0 286.375 2.064 50 30 CEEARO C#C[C@@H](CCC)N[C@H](C[NH3+])c1ccc(F)c(F)c1 ZINC000229940928 803565619 /nfs/dbraw/zinc/56/56/19/803565619.db2.gz SHYWHMRVCYABPV-SMDDNHRTSA-N 1 0 252.308 2.356 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC[C@H](C[NH+](C)C)C2)N=N1 ZINC000952881942 815076228 /nfs/dbraw/zinc/07/62/28/815076228.db2.gz OJTBGNPSDFJPJL-CQSZACIVSA-N 1 0 290.411 2.142 50 30 CEEARO C#C[C@@H](CCC)N[C@H](C[NH3+])c1cc(F)cc(F)c1 ZINC000229948162 816665794 /nfs/dbraw/zinc/66/57/94/816665794.db2.gz WKPNTPNMDVVYPA-UONOGXRCSA-N 1 0 252.308 2.356 50 30 CEEARO C#C[C@H](CCC)N[C@]1(C[NH3+])CSCCC1(C)C ZINC000229949445 816665946 /nfs/dbraw/zinc/66/59/46/816665946.db2.gz KKZOBATVABBYMW-TZMCWYRMSA-N 1 0 254.443 2.239 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)c1 ZINC000095964205 185044661 /nfs/dbraw/zinc/04/46/61/185044661.db2.gz PEDGPDQQZHBDDZ-INIZCTEOSA-N 1 0 266.348 2.419 50 30 CEEARO N#Cc1cccc(C[NH2+]C[C@H](O)c2ccccc2)c1 ZINC000035116796 361816029 /nfs/dbraw/zinc/81/60/29/361816029.db2.gz PUHGBITWVFKTNJ-INIZCTEOSA-N 1 0 252.317 2.381 50 30 CEEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCCCC1 ZINC000037749178 361928764 /nfs/dbraw/zinc/92/87/64/361928764.db2.gz MXBJLSHLRQBMQE-CYBMUJFWSA-N 1 0 271.364 2.049 50 30 CEEARO N#Cc1cccnc1NC1CC[NH+](Cc2ccccn2)CC1 ZINC000044976571 362158685 /nfs/dbraw/zinc/15/86/85/362158685.db2.gz UGADIQZJODFMPZ-UHFFFAOYSA-N 1 0 293.374 2.425 50 30 CEEARO C[N@@H+](Cc1ccc(C#CCCO)cc1)C[C@H]1CCCCO1 ZINC000049613692 362372480 /nfs/dbraw/zinc/37/24/80/362372480.db2.gz CBCSVFULXJVKOV-GOSISDBHSA-N 1 0 287.403 2.421 50 30 CEEARO C[C@](C#N)(NC(=O)C[NH2+][C@@H]1CCCCC1(C)C)C1CC1 ZINC000097099847 344243072 /nfs/dbraw/zinc/24/30/72/344243072.db2.gz IGKZGQPBRXEFPR-CZUORRHYSA-N 1 0 277.412 2.353 50 30 CEEARO CC(C)(C)[C@H]([NH2+]C/C=C/c1ccc(C#N)cc1)C(N)=O ZINC000170603138 344485663 /nfs/dbraw/zinc/48/56/63/344485663.db2.gz ZGSUEGQNTKXCMH-ISZGNANSSA-N 1 0 271.364 2.061 50 30 CEEARO CCO[C@@H]1C[C@](O)(C[NH2+]Cc2ccc(C#N)cc2)C1(C)C ZINC000188904875 344511299 /nfs/dbraw/zinc/51/12/99/344511299.db2.gz VTEATYAKAIZQEQ-WBVHZDCISA-N 1 0 288.391 2.214 50 30 CEEARO C=C(C)COc1ccc(C(=O)NC[C@H]2CC[N@@H+](C)C2)cc1 ZINC000067489970 362908639 /nfs/dbraw/zinc/90/86/39/362908639.db2.gz PTFUFFONELBSGF-CQSZACIVSA-N 1 0 288.391 2.323 50 30 CEEARO C=CCC(C)(C)C[N@H+]1CCC[C@@H](CNC(C)=O)C1 ZINC000067675632 362918705 /nfs/dbraw/zinc/91/87/05/362918705.db2.gz MJIWRESWNGZPBV-AWEZNQCLSA-N 1 0 252.402 2.437 50 30 CEEARO C[N@@H+]1C[C@@H]2CC[C@H](C1)N(C(=O)Nc1cccc(C#N)c1)C2 ZINC000091907265 180283833 /nfs/dbraw/zinc/28/38/33/180283833.db2.gz OHKCIVJKAYLLGB-DZGCQCFKSA-N 1 0 284.363 2.116 50 30 CEEARO Cc1nc(C)n(C[C@H]2CCC[N@@H+]2Cc2ccccc2C#N)n1 ZINC000069564467 362981528 /nfs/dbraw/zinc/98/15/28/362981528.db2.gz RPYJPDPRLJXUEY-QGZVFWFLSA-N 1 0 295.390 2.431 50 30 CEEARO Cc1nc(C)n(C[C@H]2CCCC[N@@H+]2CCCC#N)n1 ZINC000070020960 363021911 /nfs/dbraw/zinc/02/19/11/363021911.db2.gz RHUFWOGHZXQZHD-CQSZACIVSA-N 1 0 261.373 2.053 50 30 CEEARO C=C(C)CNC(=[NH2+])NCc1ccc(Br)s1 ZINC000072272501 363124273 /nfs/dbraw/zinc/12/42/73/363124273.db2.gz RNWIYRWHQSJCOR-UHFFFAOYSA-N 1 0 288.214 2.491 50 30 CEEARO CC#CCOc1ccc(C[NH2+]C[C@@H]2CCCO2)cc1OC ZINC000299764760 200863308 /nfs/dbraw/zinc/86/33/08/200863308.db2.gz KYROCHQTTGDZAY-HNNXBMFYSA-N 1 0 289.375 2.366 50 30 CEEARO CSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N ZINC000003201662 361268197 /nfs/dbraw/zinc/26/81/97/361268197.db2.gz KTCAEDAGKMAFNF-UHFFFAOYSA-N 1 0 298.391 2.462 50 30 CEEARO CC(=O)c1ccc[n+](CC(=O)N[C@H](C)c2ccccc2)c1 ZINC000003251984 361270867 /nfs/dbraw/zinc/27/08/67/361270867.db2.gz LGADUDXDIROKDX-CYBMUJFWSA-O 1 0 283.351 2.054 50 30 CEEARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2ccccc2C#N)C1 ZINC000007811422 361341594 /nfs/dbraw/zinc/34/15/94/361341594.db2.gz XCGSAWQCBYEXOU-CHWSQXEVSA-N 1 0 271.364 2.475 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1cccc(OC)c1 ZINC000011910309 361368931 /nfs/dbraw/zinc/36/89/31/361368931.db2.gz BLOUPYIFWBOGGT-OAHLLOKOSA-N 1 0 288.391 2.352 50 30 CEEARO C=CCNC(=O)C[N@@H+](C)[C@H]1CCCc2ccccc21 ZINC000016694373 361495557 /nfs/dbraw/zinc/49/55/57/361495557.db2.gz YZBNMUFAMMLZRA-HNNXBMFYSA-N 1 0 258.365 2.298 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCC(C)CC1 ZINC000023220041 361596165 /nfs/dbraw/zinc/59/61/65/361596165.db2.gz OPMCFMOLPVAWRB-HIFRSBDPSA-N 1 0 265.401 2.161 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]3CCC[C@@H]32)CC1 ZINC000089261699 363952298 /nfs/dbraw/zinc/95/22/98/363952298.db2.gz IPBJAJFEJWGYCR-HOCLYGCPSA-N 1 0 274.408 2.123 50 30 CEEARO CC[N@H+](CCCC(=O)OC)Cc1ccc(C#N)cc1F ZINC000095397863 364358667 /nfs/dbraw/zinc/35/86/67/364358667.db2.gz GJYAZTGSJSCQDJ-UHFFFAOYSA-N 1 0 278.327 2.472 50 30 CEEARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCc1ccc(C#N)cc1 ZINC000095377002 364350841 /nfs/dbraw/zinc/35/08/41/364350841.db2.gz VUENHKMCGGEGQK-MRXNPFEDSA-N 1 0 285.391 2.439 50 30 CEEARO CC[N@@H+]1CC[C@@H](CN2CCN(c3ccccc3C#N)CC2)C1 ZINC000243892392 370790557 /nfs/dbraw/zinc/79/05/57/370790557.db2.gz AHQNJMNIZDZBSV-MRXNPFEDSA-N 1 0 298.434 2.022 50 30 CEEARO C=CC[NH+]1CCC(Nc2nnc(C(F)F)o2)CC1 ZINC000278687689 374832632 /nfs/dbraw/zinc/83/26/32/374832632.db2.gz LPZXYUSEJLBCOK-UHFFFAOYSA-N 1 0 258.272 2.070 50 30 CEEARO CC(C)n1ncnc1CNC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000328795285 376899324 /nfs/dbraw/zinc/89/93/24/376899324.db2.gz TYQUUOOXPUIZBP-AWEZNQCLSA-N 1 0 291.399 2.190 50 30 CEEARO N#Cc1ccc(OCC[NH2+][C@H]2CCO[C@@H]2C2CC2)cc1 ZINC000328588903 376853861 /nfs/dbraw/zinc/85/38/61/376853861.db2.gz YKNMLZVFHWOITD-JKSUJKDBSA-N 1 0 272.348 2.094 50 30 CEEARO C=CCN1C(=O)CC[C@H]1CC[NH2+]Cc1cccc(F)c1 ZINC000299796166 379142107 /nfs/dbraw/zinc/14/21/07/379142107.db2.gz LSCXFVFNPKUNLN-HNNXBMFYSA-N 1 0 276.355 2.482 50 30 CEEARO CN(C)OC(=O)c1ccc[n+]2cc(-c3ccccc3)n(C)c12 ZINC000000387448 169626410 /nfs/dbraw/zinc/62/64/10/169626410.db2.gz FZWQMOBEFYMODM-UHFFFAOYSA-N 1 0 296.350 2.064 50 30 CEEARO C=CCN(CCc1ccccc1)C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000225470662 394469439 /nfs/dbraw/zinc/46/94/39/394469439.db2.gz PSUVUENVWWLZPM-JKSUJKDBSA-N 1 0 272.392 2.371 50 30 CEEARO CC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000013758165 170589532 /nfs/dbraw/zinc/58/95/32/170589532.db2.gz IBRSFNHSXNWPPY-UHFFFAOYSA-N 1 0 259.304 2.117 50 30 CEEARO C=CCOc1ccccc1OCCCN1CCOCC1 ZINC000020653263 171269052 /nfs/dbraw/zinc/26/90/52/171269052.db2.gz SWEAWFLDIRSYQC-UHFFFAOYSA-N 1 0 277.364 2.353 50 30 CEEARO COc1ccccc1[C@H](O)C[NH2+]Cc1ccc(C#N)cc1 ZINC000058264077 175614566 /nfs/dbraw/zinc/61/45/66/175614566.db2.gz RPGQMIDXSOFWTK-MRXNPFEDSA-N 1 0 282.343 2.390 50 30 CEEARO N#Cc1ccc(C[NH2+]Cc2cccc(CO)c2)cc1 ZINC000078553963 177353797 /nfs/dbraw/zinc/35/37/97/177353797.db2.gz ZQJGJSZHBGQDFG-UHFFFAOYSA-N 1 0 252.317 2.340 50 30 CEEARO C#CCOC1CC[NH+](C[C@H](O)c2cc(C)ccc2C)CC1 ZINC000096441421 527061286 /nfs/dbraw/zinc/06/12/86/527061286.db2.gz CUQKLRVGJGVNFM-SFHVURJKSA-N 1 0 287.403 2.451 50 30 CEEARO C[C@@H]([NH2+]CCCC#N)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000095985355 185055283 /nfs/dbraw/zinc/05/52/83/185055283.db2.gz VVIJAPMVBHQOLB-SNVBAGLBSA-N 1 0 284.356 2.184 50 30 CEEARO C[C@@H]1COCCN1CCCOc1ccc(C#N)cc1 ZINC000035775923 361821334 /nfs/dbraw/zinc/82/13/34/361821334.db2.gz LLJDUTSNKYDZQR-CYBMUJFWSA-N 1 0 260.337 2.048 50 30 CEEARO C[C@@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCCC2)C1 ZINC000040460827 361994071 /nfs/dbraw/zinc/99/40/71/361994071.db2.gz SPNCYVIJDSSKPX-CYBMUJFWSA-N 1 0 263.385 2.061 50 30 CEEARO C[NH+]=C(NCC1(c2ccccc2)CC1)N1CCCC1 ZINC000072270950 539165627 /nfs/dbraw/zinc/16/56/27/539165627.db2.gz BONZITRTXHAFJK-UHFFFAOYSA-N 1 0 257.381 2.389 50 30 CEEARO N#CCCN(C(=O)C[NH+]1CCCC1)c1ccccc1 ZINC000048288477 362252839 /nfs/dbraw/zinc/25/28/39/362252839.db2.gz PJEUEHTXKMITLW-UHFFFAOYSA-N 1 0 257.337 2.029 50 30 CEEARO C[C@H](Cn1cccn1)[NH2+]Cc1ccc(C#N)cc1F ZINC000049076203 362333596 /nfs/dbraw/zinc/33/35/96/362333596.db2.gz MOJKYUYPUVLNFC-LLVKDONJSA-N 1 0 258.300 2.072 50 30 CEEARO CN(C(=[NH2+])NCCOCc1ccc(Cl)cc1)C1CC1 ZINC000181484367 344506746 /nfs/dbraw/zinc/50/67/46/344506746.db2.gz VEZBFJMHDLVPLM-UHFFFAOYSA-N 1 0 281.787 2.266 50 30 CEEARO CCCCO[C@H]1C[C@H](NC(=[NH2+])NC2CC2)C1(C)C ZINC000170652573 344487309 /nfs/dbraw/zinc/48/73/09/344487309.db2.gz XPUPVKNSCVDHBP-RYUDHWBXSA-N 1 0 253.390 2.037 50 30 CEEARO CN(C)C(=[NH+]CC1CC(OCc2ccccc2)C1)N(C)C ZINC000195552721 344521625 /nfs/dbraw/zinc/52/16/25/344521625.db2.gz QFNTYHNSQWDBJK-UHFFFAOYSA-N 1 0 289.423 2.461 50 30 CEEARO Cc1csc(CNC(=[NH2+])NC2CCCCC2)n1 ZINC000052047758 362464021 /nfs/dbraw/zinc/46/40/21/362464021.db2.gz YLIJPXJRZFLXEA-UHFFFAOYSA-N 1 0 252.387 2.189 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@H]2c2ccncc2)CC1 ZINC000057153613 362571438 /nfs/dbraw/zinc/57/14/38/362571438.db2.gz RAWCJJVPBKTVAM-KRWDZBQOSA-N 1 0 297.402 2.090 50 30 CEEARO C[NH+](C)[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000057881356 362600700 /nfs/dbraw/zinc/60/07/00/362600700.db2.gz UGPDBXHSDMHTKG-AWEZNQCLSA-N 1 0 272.352 2.116 50 30 CEEARO CC1CC(C#N)(C(=O)N[C@@H]2CC[N@H+](CC3CCCC3)C2)C1 ZINC000084686131 539521583 /nfs/dbraw/zinc/52/15/83/539521583.db2.gz JSRWDHSGAYQUQX-GNHJJJEISA-N 1 0 289.423 2.307 50 30 CEEARO CS[C@H]1CN(Cc2ccc(C)c(C#N)c2)C[C@@H]1[NH+](C)C ZINC000599337724 346501756 /nfs/dbraw/zinc/50/17/56/346501756.db2.gz GWWBHWVHTVMCRA-HOTGVXAUSA-N 1 0 289.448 2.344 50 30 CEEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)[C@H](C)n1cccn1 ZINC000069372101 362962705 /nfs/dbraw/zinc/96/27/05/362962705.db2.gz KZZSZILPBQBAAQ-OLZOCXBDSA-N 1 0 254.337 2.494 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000069443036 362969607 /nfs/dbraw/zinc/96/96/07/362969607.db2.gz HJRSQBJIPZQSJS-ZDUSSCGKSA-N 1 0 254.337 2.242 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000069443034 362969863 /nfs/dbraw/zinc/96/98/63/362969863.db2.gz HJRSQBJIPZQSJS-CYBMUJFWSA-N 1 0 254.337 2.242 50 30 CEEARO C[C@@H](O)[C@@H]1CCCC[N@@H+]1CCOc1cccc(C#N)c1 ZINC000070003661 363019326 /nfs/dbraw/zinc/01/93/26/363019326.db2.gz IPZDBOGKWYCWNR-CJNGLKHVSA-N 1 0 274.364 2.172 50 30 CEEARO CS[C@H]1CN(c2ccc(F)cc2C#N)C[C@H]1[NH+](C)C ZINC000271641436 191254380 /nfs/dbraw/zinc/25/43/80/191254380.db2.gz PRGLMWHLBCRYFL-KGLIPLIRSA-N 1 0 279.384 2.179 50 30 CEEARO N#Cc1nnc2ccccc2c1N1CCC([NH2+]C2CC2)CC1 ZINC000084587608 283257861 /nfs/dbraw/zinc/25/78/61/283257861.db2.gz CXZLWBXWWAYTNL-UHFFFAOYSA-N 1 0 293.374 2.222 50 30 CEEARO CC[NH+](CC)CCNc1nc(C)cc(COC)c1C#N ZINC000004593947 361323348 /nfs/dbraw/zinc/32/33/48/361323348.db2.gz YPEBPIQPZIGKIW-UHFFFAOYSA-N 1 0 276.384 2.162 50 30 CEEARO CC[NH+]1CCN(C=Nc2nc3c(s2)CCCC3)CC1 ZINC000012729306 361396416 /nfs/dbraw/zinc/39/64/16/361396416.db2.gz REKZQHGSLDPAMG-UHFFFAOYSA-N 1 0 278.425 2.319 50 30 CEEARO C[C@H](O)[C@@H]1CCCC[N@@H+]1CCOc1ccccc1C#N ZINC000084636446 363817313 /nfs/dbraw/zinc/81/73/13/363817313.db2.gz HDRHCVFYBUSSEF-ZFWWWQNUSA-N 1 0 274.364 2.172 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)o1 ZINC000097103958 364451403 /nfs/dbraw/zinc/45/14/03/364451403.db2.gz XLSPXWFZQJCPRY-GFCCVEGCSA-N 1 0 256.309 2.012 50 30 CEEARO C=CCC[C@H](O)C[N@@H+](C)C1CCN(c2ccccn2)CC1 ZINC000096473644 364423737 /nfs/dbraw/zinc/42/37/37/364423737.db2.gz SFBVVQIGBSRGMP-INIZCTEOSA-N 1 0 289.423 2.309 50 30 CEEARO C=CCC[C@@H](O)C[N@@H+](C)C1CCN(c2ccccn2)CC1 ZINC000096473642 364423824 /nfs/dbraw/zinc/42/38/24/364423824.db2.gz SFBVVQIGBSRGMP-MRXNPFEDSA-N 1 0 289.423 2.309 50 30 CEEARO C#CCSCC[NH2+][C@@H]1[C@@H]2CCO[C@H]2C12CCCC2 ZINC000245866891 370880226 /nfs/dbraw/zinc/88/02/26/370880226.db2.gz IUJMPZJVYXZHRC-BFHYXJOUSA-N 1 0 265.422 2.290 50 30 CEEARO C=CCn1cc(C[NH+]2CCC(Cn3cccn3)CC2)c(C)n1 ZINC000215957106 370182543 /nfs/dbraw/zinc/18/25/43/370182543.db2.gz DYCFZWNYUIFYRQ-UHFFFAOYSA-N 1 0 299.422 2.486 50 30 CEEARO C=CCC[C@H](O)C[N@@H+]1CC[C@@H](Nc2ccccc2)C1 ZINC000222103850 370248783 /nfs/dbraw/zinc/24/87/83/370248783.db2.gz ROJIJQSQYHMHNE-CVEARBPZSA-N 1 0 260.381 2.500 50 30 CEEARO N#Cc1ccccc1C[NH+]1CCC2(CC[C@@H]2O)CC1 ZINC000257183762 371604675 /nfs/dbraw/zinc/60/46/75/371604675.db2.gz HXHJNAHIVUVGGE-HNNXBMFYSA-N 1 0 256.349 2.295 50 30 CEEARO CC#CCOc1ccc(C[NH2+]C[C@H]2CCCO2)cc1OC ZINC000299764761 379133423 /nfs/dbraw/zinc/13/34/23/379133423.db2.gz KYROCHQTTGDZAY-OAHLLOKOSA-N 1 0 289.375 2.366 50 30 CEEARO C=CCn1cc(C[N@@H+]2CCC[C@H](Cn3ccnc3)C2)c(C)n1 ZINC000055393246 394561412 /nfs/dbraw/zinc/56/14/12/394561412.db2.gz TZUHFKCSGYJTNP-INIZCTEOSA-N 1 0 299.422 2.486 50 30 CEEARO CC[C@@H](C)NC(=[NH2+])NCc1ccc(N2CCCCC2)nc1 ZINC000069484916 394585088 /nfs/dbraw/zinc/58/50/88/394585088.db2.gz AVVMZRVGNAHLNE-CYBMUJFWSA-N 1 0 289.427 2.275 50 30 CEEARO C=CCN(CC=C)C(=O)C[n+]1csc2ccccc21 ZINC000002865251 169838689 /nfs/dbraw/zinc/83/86/89/169838689.db2.gz KGVPMHGIVTWSLE-UHFFFAOYSA-N 1 0 273.381 2.389 50 30 CEEARO C[N+](C)(C)CCCCCCCCCCNC(=O)/C=N\O ZINC000020275766 171132290 /nfs/dbraw/zinc/13/22/90/171132290.db2.gz TWFZJBWVRMIERN-UHFFFAOYSA-O 1 0 286.440 2.390 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])NCc2ccccc2Cl)n1 ZINC000020353389 171157006 /nfs/dbraw/zinc/15/70/06/171157006.db2.gz IRBUMFDKPRFBHR-UHFFFAOYSA-N 1 0 289.770 2.483 50 30 CEEARO C[C@@H]1CN(CCOc2ccccc2C#N)C[C@@H](C)O1 ZINC000020639250 171268995 /nfs/dbraw/zinc/26/89/95/171268995.db2.gz UPBUUBKGTWLEEZ-CHWSQXEVSA-N 1 0 260.337 2.046 50 30 CEEARO Cc1c(C[NH2+]C[C@@H]2COc3ccccc3O2)cc(C#N)n1C ZINC000039979591 174180758 /nfs/dbraw/zinc/18/07/58/174180758.db2.gz YWHXAECFFMSUMP-OAHLLOKOSA-N 1 0 297.358 2.135 50 30 CEEARO N#Cc1cccc(C[NH+]2CCC(N3CCCC3=O)CC2)c1 ZINC000071440319 176170738 /nfs/dbraw/zinc/17/07/38/176170738.db2.gz RMLDUUOERBRYHY-UHFFFAOYSA-N 1 0 283.375 2.145 50 30 CEEARO C[C@H](CNc1ccc(Cl)cc1C#N)N1CC[NH+](C)CC1 ZINC000071899590 176293379 /nfs/dbraw/zinc/29/33/79/176293379.db2.gz WGLNZKACKSLHDH-GFCCVEGCSA-N 1 0 292.814 2.259 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3[nH]ccc3c2)CC1 ZINC000071903750 176295051 /nfs/dbraw/zinc/29/50/51/176295051.db2.gz IVDLBCSTEIXXOK-UHFFFAOYSA-N 1 0 281.359 2.452 50 30 CEEARO COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000018115776 260111636 /nfs/dbraw/zinc/11/16/36/260111636.db2.gz KFLJERFYOPSECP-UHFFFAOYSA-N 1 0 298.342 2.410 50 30 CEEARO CC1(C)C(c2ccco2)[N+](=O)[C@]2(CCCCCC2=O)N1O ZINC000005059207 280889521 /nfs/dbraw/zinc/88/95/21/280889521.db2.gz MELIWVKZDNMMAW-OAHLLOKOSA-N 1 0 292.335 2.292 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(C)c(F)c2)CC1 ZINC000050025825 328382629 /nfs/dbraw/zinc/38/26/29/328382629.db2.gz WNGGPWYKDCJOBQ-UHFFFAOYSA-N 1 0 274.339 2.418 50 30 CEEARO C#CCOc1ccc([C@@H](C)[NH2+]CCc2cncn2C)cc1 ZINC000097164426 527114372 /nfs/dbraw/zinc/11/43/72/527114372.db2.gz YGJGFNFKSKZTBY-CQSZACIVSA-N 1 0 283.375 2.325 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@@H]1CCOC(C)(C)C1 ZINC000023159506 624760180 /nfs/dbraw/zinc/76/01/80/624760180.db2.gz GXZSCGHTOJLCDW-ZIAGYGMSSA-N 1 0 280.412 2.101 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC([NH+]3CCC3)CC2)N=N1 ZINC000952881537 815075967 /nfs/dbraw/zinc/07/59/67/815075967.db2.gz PPVNINQAYIRAOP-UHFFFAOYSA-N 1 0 288.395 2.039 50 30 CEEARO Cc1n[nH]c(C)c1CCC[N@@H+](C)Cc1c[nH]c(C#N)c1 ZINC000952973352 815086319 /nfs/dbraw/zinc/08/63/19/815086319.db2.gz ZJSYSFVRROISBW-UHFFFAOYSA-N 1 0 271.368 2.291 50 30 CEEARO C=C(C)C[C@@H](C)C(=O)N[C@@]1(C)C[NH+]2CCC1CC2 ZINC000585126741 813691372 /nfs/dbraw/zinc/69/13/72/813691372.db2.gz HGTHBHFYNRQEQF-DOMZBBRYSA-N 1 0 250.386 2.189 50 30 CEEARO N#C[C@H](COC(=O)c1ccn2c[nH+]cc2c1)Cc1ccco1 ZINC000097034291 230386642 /nfs/dbraw/zinc/38/66/42/230386642.db2.gz GVCFMYSDAVLWQN-GFCCVEGCSA-N 1 0 295.298 2.467 50 30 CEEARO CCNC(NCc1cccc(Cn2ccnc2C)c1)=[NH+]CC ZINC000170610601 344487189 /nfs/dbraw/zinc/48/71/89/344487189.db2.gz ZINUDEYODRNVOU-UHFFFAOYSA-N 1 0 299.422 2.315 50 30 CEEARO CCCCO[C@@H]1C[C@@H](NC(=[NH2+])NC2CC2)C1(C)C ZINC000170652575 344487503 /nfs/dbraw/zinc/48/75/03/344487503.db2.gz XPUPVKNSCVDHBP-VXGBXAGGSA-N 1 0 253.390 2.037 50 30 CEEARO CCO[C@H]1C[C@@](O)(C[NH2+]Cc2ccc(C#N)cc2)C1(C)C ZINC000188904938 344511289 /nfs/dbraw/zinc/51/12/89/344511289.db2.gz VTEATYAKAIZQEQ-DOTOQJQBSA-N 1 0 288.391 2.214 50 30 CEEARO CCNC(NCc1cccc(OC(C)(C)C)n1)=[NH+]CC ZINC000195547785 344521315 /nfs/dbraw/zinc/52/13/15/344521315.db2.gz HOJXHWQVHXYXIP-UHFFFAOYSA-N 1 0 278.400 2.334 50 30 CEEARO CS[C@@H]1CN(Cc2ccc(C)c(C#N)c2)C[C@H]1[NH+](C)C ZINC000599337725 346501571 /nfs/dbraw/zinc/50/15/71/346501571.db2.gz GWWBHWVHTVMCRA-HZPDHXFCSA-N 1 0 289.448 2.344 50 30 CEEARO CCCOc1ccc(C=NNC(N)=[NH2+])c(OCCC)c1 ZINC000606347495 347465865 /nfs/dbraw/zinc/46/58/65/347465865.db2.gz QGHULSSNSDHELD-UHFFFAOYSA-N 1 0 278.356 2.081 50 30 CEEARO N#Cc1ccnc(N2C[C@H]3CC[C@H](C[N@H+]3CC3CC3)C2)c1 ZINC000091908091 180284735 /nfs/dbraw/zinc/28/47/35/180284735.db2.gz APLBGFBHYPUUHH-HZPDHXFCSA-N 1 0 282.391 2.264 50 30 CEEARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1 ZINC000069587582 362982687 /nfs/dbraw/zinc/98/26/87/362982687.db2.gz VDHOYJMAPOLDPW-HOTGVXAUSA-N 1 0 283.375 2.257 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(Cl)nc2)CC1 ZINC000069880108 363010191 /nfs/dbraw/zinc/01/01/91/363010191.db2.gz MITXHQMWMPNYNP-UHFFFAOYSA-N 1 0 277.755 2.019 50 30 CEEARO C[C@H](O)[C@H]1CCCC[N@@H+]1CCOc1cccc(C#N)c1 ZINC000070003663 363018785 /nfs/dbraw/zinc/01/87/85/363018785.db2.gz IPZDBOGKWYCWNR-XJKSGUPXSA-N 1 0 274.364 2.172 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]Cc2ccccc2C#N)c1 ZINC000072253171 363123123 /nfs/dbraw/zinc/12/31/23/363123123.db2.gz KSEGDIDSEKVQPR-ZDUSSCGKSA-N 1 0 254.337 2.242 50 30 CEEARO CC(C)[NH+](CC#CCNC(=O)Cc1ccccc1)C(C)C ZINC000075164473 363447169 /nfs/dbraw/zinc/44/71/69/363447169.db2.gz BDHLILOBACCTDI-UHFFFAOYSA-N 1 0 286.419 2.468 50 30 CEEARO C[NH+](C)CC#CCNC(=O)c1cc(Cl)ccc1Cl ZINC000075164293 363447334 /nfs/dbraw/zinc/44/73/34/363447334.db2.gz GCBSNTMQIYQAKM-UHFFFAOYSA-N 1 0 285.174 2.288 50 30 CEEARO C[C@@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@@H]1[NH+](C)C ZINC000084714248 540128356 /nfs/dbraw/zinc/12/83/56/540128356.db2.gz WMTXUCCGLAOENM-CJNGLKHVSA-N 1 0 299.418 2.244 50 30 CEEARO Cc1cc(C)n(CCC[N@@H+](C)Cc2cc(C#N)n(C)c2)n1 ZINC000670449847 540415002 /nfs/dbraw/zinc/41/50/02/540415002.db2.gz CVHWAFHVNIDZSP-UHFFFAOYSA-N 1 0 285.395 2.232 50 30 CEEARO C[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C ZINC000081513407 363723456 /nfs/dbraw/zinc/72/34/56/363723456.db2.gz PMGYPEFHMMTLPS-LBPRGKRZSA-N 1 0 294.420 2.356 50 30 CEEARO CC(=O)O[C@H](C#CC[NH+]1CCCC1)c1ccccc1 ZINC000000758735 361191271 /nfs/dbraw/zinc/19/12/71/361191271.db2.gz OWBQXZKOWLATKK-MRXNPFEDSA-N 1 0 257.333 2.390 50 30 CEEARO C[NH+](C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000003683890 361288786 /nfs/dbraw/zinc/28/87/86/361288786.db2.gz XLSWRSGLBONPSU-UHFFFAOYSA-N 1 0 265.356 2.488 50 30 CEEARO O=C(C[n+]1ccccc1)Oc1ccc(Br)cc1 ZINC000004530302 361319940 /nfs/dbraw/zinc/31/99/40/361319940.db2.gz PEWSNUHFFIBXOD-UHFFFAOYSA-N 1 0 293.140 2.342 50 30 CEEARO COc1ccc(/C=C\C(=O)c2ccc[n+](C)c2)cc1 ZINC000004566986 361321762 /nfs/dbraw/zinc/32/17/62/361321762.db2.gz ACHNYLMNYMUWGQ-YFHOEESVSA-N 1 0 254.309 2.416 50 30 CEEARO COCC[N@H+]1[C@H](C)CN(Cc2cc(C#N)cs2)C[C@@H]1C ZINC000093479266 364189915 /nfs/dbraw/zinc/18/99/15/364189915.db2.gz YMMVFMWERHPFES-BETUJISGSA-N 1 0 293.436 2.161 50 30 CEEARO N#Cc1ccccc1N1CC[NH+](C[C@H]2CCCOC2)CC1 ZINC000244852493 370801560 /nfs/dbraw/zinc/80/15/60/370801560.db2.gz UTJYSHGCIDGRPM-OAHLLOKOSA-N 1 0 285.391 2.107 50 30 CEEARO CC#CC[C@H](CO)[NH2+]C/C=C/c1ccccc1OC ZINC000585118358 367180571 /nfs/dbraw/zinc/18/05/71/367180571.db2.gz LLVMTTSLWLFLKC-LOWQCSRCSA-N 1 0 259.349 2.072 50 30 CEEARO CC(C)C(=O)Nc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000225545833 370303590 /nfs/dbraw/zinc/30/35/90/370303590.db2.gz PEAWOWJSKRCAEA-UHFFFAOYSA-N 1 0 290.411 2.260 50 30 CEEARO Cn1cc(CCC[NH2+]Cc2ccc(C#N)cc2)cn1 ZINC000237776393 189889362 /nfs/dbraw/zinc/88/93/62/189889362.db2.gz VVNRAXNOZXWRNM-UHFFFAOYSA-N 1 0 254.337 2.014 50 30 CEEARO C[C@@H](CCC(=O)NCc1ccc(C#N)cc1)[NH+]1CCCC1 ZINC000426360035 377398131 /nfs/dbraw/zinc/39/81/31/377398131.db2.gz YJTNJBOLCNOQTH-AWEZNQCLSA-N 1 0 285.391 2.439 50 30 CEEARO OC[C@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000125239102 285290008 /nfs/dbraw/zinc/29/00/08/285290008.db2.gz NGVOXTQVGMBYJU-ZBFHGGJFSA-N 1 0 261.340 2.318 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2ccc(OC)cc2)CC1 ZINC000096182334 256794929 /nfs/dbraw/zinc/79/49/29/256794929.db2.gz VAEZWMZQOFNPMX-UHFFFAOYSA-N 1 0 274.364 2.075 50 30 CEEARO Cc1nn(Cc2ccccc2)c(C)c1CNC(=[NH2+])NC1CC1 ZINC000058304775 394565346 /nfs/dbraw/zinc/56/53/46/394565346.db2.gz XCNHULUPZOMMFC-UHFFFAOYSA-N 1 0 297.406 2.115 50 30 CEEARO C=C(C)C[NH2+][C@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000071877574 394590029 /nfs/dbraw/zinc/59/00/29/394590029.db2.gz GGNIXJYXKJJVNS-ZDUSSCGKSA-N 1 0 276.384 2.077 50 30 CEEARO CN(CCC#N)C(=O)CC[NH2+]C(C)(C)c1ccccc1 ZINC000271320977 394754537 /nfs/dbraw/zinc/75/45/37/394754537.db2.gz AYDBQKIWEVWOPX-UHFFFAOYSA-N 1 0 273.380 2.273 50 30 CEEARO N#Cc1ccc(C[NH2+]CCN2CCCCCC2=O)cc1 ZINC000048712691 400206917 /nfs/dbraw/zinc/20/69/17/400206917.db2.gz ZLCNLQHRENZBHP-UHFFFAOYSA-N 1 0 271.364 2.050 50 30 CEEARO COCCCNC(=O)C[N@@H+]1CC[C@@H](C)C2(CCC2)C1 ZINC000328586920 292283869 /nfs/dbraw/zinc/28/38/69/292283869.db2.gz PXFIHQRDEVVTPM-CYBMUJFWSA-N 1 0 268.401 2.492 50 30 CEEARO CCc1cc2c(c(C(=O)C[N+](C)(C)C)c1CC)OCCO2 ZINC000002102855 169774775 /nfs/dbraw/zinc/77/47/75/169774775.db2.gz UCOFMKXXIWQWDY-UHFFFAOYSA-N 1 0 292.399 2.472 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1cccc(C#N)c1 ZINC000007486576 170286536 /nfs/dbraw/zinc/28/65/36/170286536.db2.gz MTWAKRFLPHMMHK-GFCCVEGCSA-N 1 0 257.337 2.371 50 30 CEEARO Cc1ncoc1C(=O)N[C@@H]1C[N@@H+](C)C[C@H]1c1ccccc1 ZINC000329003089 227254462 /nfs/dbraw/zinc/25/44/62/227254462.db2.gz HJNKVVNVHHPABZ-UONOGXRCSA-N 1 0 285.347 2.385 50 30 CEEARO COc1ccc(Br)cc1CNC(=[NH2+])NC1CC1 ZINC000069737350 260262416 /nfs/dbraw/zinc/26/24/16/260262416.db2.gz RGCNVIIRSOBRQW-UHFFFAOYSA-N 1 0 298.184 2.024 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccccc1C#N)[C@@H](C)n1cccn1 ZINC000069972371 274247197 /nfs/dbraw/zinc/24/71/97/274247197.db2.gz YYPARHJAXIBIEM-ZIAGYGMSSA-N 1 0 284.363 2.373 50 30 CEEARO CC[NH+](CC)CCNC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100750473 276098146 /nfs/dbraw/zinc/09/81/46/276098146.db2.gz HMZRNYBGQGZTGX-PVSIZGGZSA-N 1 0 264.413 2.437 50 30 CEEARO CC[N@@H+]1CCC[C@H]1CN1CCN(c2ccccc2C#N)CC1 ZINC000244899843 276184063 /nfs/dbraw/zinc/18/40/63/276184063.db2.gz ZRJSAECNMVFCPO-KRWDZBQOSA-N 1 0 298.434 2.165 50 30 CEEARO C[N@H+](CC[C@H]1CCCCO1)Cc1cc(C#CCO)cs1 ZINC000952977780 616122818 /nfs/dbraw/zinc/12/28/18/616122818.db2.gz VWIDQLGOOHAHPA-OAHLLOKOSA-N 1 0 293.432 2.483 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC[C@H]([NH+](C)C)CC2)N=N1 ZINC000952881032 815074575 /nfs/dbraw/zinc/07/45/75/815074575.db2.gz DIGFMTKXQBTWIJ-AWEZNQCLSA-N 1 0 290.411 2.285 50 30 CEEARO C#CCCC1(CCC(=O)NC2CCC([NH+](C)C)CC2)N=N1 ZINC000952883728 815077690 /nfs/dbraw/zinc/07/76/90/815077690.db2.gz ZEICCLJEZDASFL-UHFFFAOYSA-N 1 0 290.411 2.331 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2occc2C)CC1 ZINC000952970501 815084792 /nfs/dbraw/zinc/08/47/92/815084792.db2.gz KWEOZYPOLFFURN-UHFFFAOYSA-N 1 0 288.391 2.443 50 30 CEEARO C[N@@H+]1CCC[C@@H]1COc1ncc(C#N)cc1Cl ZINC000585652817 814639564 /nfs/dbraw/zinc/63/95/64/814639564.db2.gz XDMSJLSUKQPTAB-SNVBAGLBSA-N 1 0 251.717 2.080 50 30 CEEARO CC(C)[NH+]1CCN(C(=O)[C@@H](CC#N)c2ccccc2)CC1 ZINC000095994768 185059991 /nfs/dbraw/zinc/05/99/91/185059991.db2.gz IZCZIKIBTCZKMZ-INIZCTEOSA-N 1 0 285.391 2.236 50 30 CEEARO N#CCCC[NH2+][C@@H](CO)c1ccc(Cl)c(F)c1 ZINC000096006517 185063075 /nfs/dbraw/zinc/06/30/75/185063075.db2.gz LMRXUHVZDHVHAX-LBPRGKRZSA-N 1 0 256.708 2.406 50 30 CEEARO Cc1nc(CNC(=[NH2+])N2CCCCCC2)c(C)s1 ZINC000097022154 185153385 /nfs/dbraw/zinc/15/33/85/185153385.db2.gz RYFYWXNMECESKB-UHFFFAOYSA-N 1 0 266.414 2.451 50 30 CEEARO COc1cccc(CCC[NH+]=C(N(C)C)N(C)C)c1 ZINC000252492326 344639715 /nfs/dbraw/zinc/63/97/15/344639715.db2.gz MJAGVTDFSYEIPW-UHFFFAOYSA-N 1 0 263.385 2.107 50 30 CEEARO Cc1c[nH+]c(C)n1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000409421102 344888104 /nfs/dbraw/zinc/88/81/04/344888104.db2.gz HWMBMCZWODITLE-MRXNPFEDSA-N 1 0 294.358 2.459 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N[C@@H]2CCc3ccccc32)CC1 ZINC000057153039 362571720 /nfs/dbraw/zinc/57/17/20/362571720.db2.gz UMVQRCYGJBXJQM-QGZVFWFLSA-N 1 0 282.387 2.135 50 30 CEEARO C=C(C)CN(C)c1cc([C@@H]2CCC[NH2+]C2)nc(C)n1 ZINC000067955839 362932713 /nfs/dbraw/zinc/93/27/13/362932713.db2.gz MJJSDOQNIZPGPH-CYBMUJFWSA-N 1 0 260.385 2.264 50 30 CEEARO CCNC(NCc1nc(C2CC2)cs1)=[NH+]CC ZINC000130669899 365977562 /nfs/dbraw/zinc/97/75/62/365977562.db2.gz QJZBMHOUHDEAMP-UHFFFAOYSA-N 1 0 252.387 2.096 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000069630456 362986143 /nfs/dbraw/zinc/98/61/43/362986143.db2.gz LXAFZNJRJPBOEE-INIZCTEOSA-N 1 0 281.363 2.062 50 30 CEEARO CC(C)[N@@H+](CCOc1cccc(C#N)c1)C[C@H](C)O ZINC000069869818 363008327 /nfs/dbraw/zinc/00/83/27/363008327.db2.gz DYAXVLAKHUOASG-ZDUSSCGKSA-N 1 0 262.353 2.028 50 30 CEEARO CC(C)[NH+]=C(NCCOc1ccccc1)NC1CC1 ZINC000072283273 363126803 /nfs/dbraw/zinc/12/68/03/363126803.db2.gz XXYGVCXRKAFGKD-UHFFFAOYSA-N 1 0 261.369 2.171 50 30 CEEARO C[NH+](C)CC#CCNC(=O)NCc1cccc2ccccc21 ZINC000075164354 363446983 /nfs/dbraw/zinc/44/69/83/363446983.db2.gz ZZAJANVGJMQQGP-UHFFFAOYSA-N 1 0 295.386 2.204 50 30 CEEARO Cc1c(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)cc(C#N)n1C ZINC000121218477 538874583 /nfs/dbraw/zinc/87/45/83/538874583.db2.gz SYVQXAKGHYDJRW-ZDUSSCGKSA-N 1 0 283.379 2.308 50 30 CEEARO Cc1cc[n+](CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000002896695 361257838 /nfs/dbraw/zinc/25/78/38/361257838.db2.gz AMNFOAZMSBCZRE-UHFFFAOYSA-N 1 0 271.296 2.382 50 30 CEEARO Cc1ccc(C(=O)C[n+]2ccccc2)cc1[N+](=O)[O-] ZINC000003131043 361264603 /nfs/dbraw/zinc/26/46/03/361264603.db2.gz GWRWSKIKYRTFFA-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]2c3ccccc3C[C@H]2O)c1 ZINC000083478286 363775807 /nfs/dbraw/zinc/77/58/07/363775807.db2.gz CSSVTABKHQJKLM-SJORKVTESA-N 1 0 264.328 2.306 50 30 CEEARO COC(=O)/C(=C/C=C/[NH+](C(C)C)C(C)C)C(C)=O ZINC000018059701 361514030 /nfs/dbraw/zinc/51/40/30/361514030.db2.gz BDBJRAMVSJRCDE-AVPQAVFTSA-N 1 0 253.342 2.307 50 30 CEEARO CN(C)c1ccc(/C=[NH+]/C[C@@]2(O)CCOC(C)(C)C2)cc1 ZINC000018085066 361514049 /nfs/dbraw/zinc/51/40/49/361514049.db2.gz LOTZNOVGKZSENT-AUUUKSDWSA-N 1 0 290.407 2.492 50 30 CEEARO COc1ccc(C[NH2+]C[C@H]2CCCOC2)cc1C#N ZINC000087823836 363870570 /nfs/dbraw/zinc/87/05/70/363870570.db2.gz UMDVDBFHKLFYNT-CYBMUJFWSA-N 1 0 260.337 2.083 50 30 CEEARO C#CCCCCNC(=O)[C@H](C)[NH+]1[C@@H](C)CC[C@@H]1C ZINC000095412757 364364438 /nfs/dbraw/zinc/36/44/38/364364438.db2.gz WTRYTKPRKBFTPW-IHRRRGAJSA-N 1 0 250.386 2.167 50 30 CEEARO C[NH+]=C(NCCCCC1CCCC1)NCc1nc(C)no1 ZINC000095963199 364394962 /nfs/dbraw/zinc/39/49/62/364394962.db2.gz ZOFKDBYWYQLYFB-UHFFFAOYSA-N 1 0 293.415 2.404 50 30 CEEARO CCOc1ccccc1CC[NH+]=C(N(C)C)N(C)C ZINC000241316756 370781360 /nfs/dbraw/zinc/78/13/60/370781360.db2.gz LUQCRRVAYRMIJM-UHFFFAOYSA-N 1 0 263.385 2.107 50 30 CEEARO CO[C@@H](C)CNC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1 ZINC000189389018 369508792 /nfs/dbraw/zinc/50/87/92/369508792.db2.gz GUOSOIYJBDBYIK-QMMMGPOBSA-N 1 0 291.273 2.347 50 30 CEEARO N#Cc1ccc(CN[C@@H]2CC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000223929353 370272902 /nfs/dbraw/zinc/27/29/02/370272902.db2.gz QPXLAGXKYWXJSM-CVEARBPZSA-N 1 0 255.365 2.275 50 30 CEEARO C=CCNC(=O)CC[N@@H+](C)Cc1cccc2cccnc21 ZINC000252502787 189978932 /nfs/dbraw/zinc/97/89/32/189978932.db2.gz USZOHIVXQRZRQB-UHFFFAOYSA-N 1 0 283.375 2.359 50 30 CEEARO C=CCN1CC[C@H]([NH+]2CCC(C)CC2)CCC1=O ZINC000299774926 379135475 /nfs/dbraw/zinc/13/54/75/379135475.db2.gz JCJSLVRNOIWKII-CQSZACIVSA-N 1 0 250.386 2.285 50 30 CEEARO N#Cc1cccnc1N1CC[NH+](CCc2ccccc2)CC1 ZINC000028620894 134752696 /nfs/dbraw/zinc/75/26/96/134752696.db2.gz FBZYFWBMJHPQJS-UHFFFAOYSA-N 1 0 292.386 2.318 50 30 CEEARO CC(C)Cc1nc(N2CC[NH2+]CC2)c(C#N)c2c1CCCC2 ZINC000006719464 394460521 /nfs/dbraw/zinc/46/05/21/394460521.db2.gz RLLWIYWOIJMTAQ-UHFFFAOYSA-N 1 0 298.434 2.440 50 30 CEEARO Cc1ccc(C#N)c(N2CCC3(CC[N@@H+](C)C3)CC2)n1 ZINC000065434435 394573689 /nfs/dbraw/zinc/57/36/89/394573689.db2.gz WDQCKIJQTNXNIM-UHFFFAOYSA-N 1 0 270.380 2.184 50 30 CEEARO Cc1cc(C)c(C#N)c(N(C)C[C@@H]2CCC[N@@H+]2C)n1 ZINC000092631130 394662260 /nfs/dbraw/zinc/66/22/60/394662260.db2.gz INUNGVKADPIMLC-ZDUSSCGKSA-N 1 0 258.369 2.101 50 30 CEEARO CCc1noc(C)c1NC(=O)N1CC[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000328587132 400343293 /nfs/dbraw/zinc/34/32/93/400343293.db2.gz RFRVDWWULTYZGG-YPMHNXCESA-N 1 0 292.383 2.117 50 30 CEEARO CC(C)(C)[NH2+]C[C@H](O)Cn1cc(/C=N\O)c2ccccc21 ZINC000005520985 170107406 /nfs/dbraw/zinc/10/74/06/170107406.db2.gz GERSSVKYLBZKLW-WUQDTEKSSA-N 1 0 289.379 2.198 50 30 CEEARO CC(C)[NH+](CC#C[C@](C)(O)c1cccnc1)C(C)C ZINC000006659403 170223247 /nfs/dbraw/zinc/22/32/47/170223247.db2.gz OUAZQWPAGXSDSU-INIZCTEOSA-N 1 0 260.381 2.411 50 30 CEEARO C=C(C)CNC(=O)c1ccc([C@H]2CCC[NH2+]2)s1 ZINC000020997109 171284052 /nfs/dbraw/zinc/28/40/52/171284052.db2.gz WMOLVIOQIMFNEJ-SNVBAGLBSA-N 1 0 250.367 2.479 50 30 CEEARO C=CCc1cc(OC)ccc1OCCCC[NH2+]CCN ZINC000039960851 174179599 /nfs/dbraw/zinc/17/95/99/174179599.db2.gz VMRIEPKWRJDXCX-UHFFFAOYSA-N 1 0 278.396 2.131 50 30 CEEARO COC(=O)CC[N@H+](Cc1ccccc1C#N)C(C)C ZINC000071904918 176295700 /nfs/dbraw/zinc/29/57/00/176295700.db2.gz GDXGOZGADWIBDY-UHFFFAOYSA-N 1 0 260.337 2.332 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]([C@@H](CO)C2CC2)C2CC2)c1 ZINC000449506639 269986068 /nfs/dbraw/zinc/98/60/68/269986068.db2.gz LBWRPEUMMVNCHB-IRXDYDNUSA-N 1 0 270.376 2.445 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)cc1 ZINC000077436771 327132448 /nfs/dbraw/zinc/13/24/48/327132448.db2.gz PSHUEKUPCBFSNK-GOSISDBHSA-N 1 0 299.418 2.245 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)N2CCS[C@H](C)[C@@H]2C)CC1 ZINC000098010570 526429266 /nfs/dbraw/zinc/42/92/66/526429266.db2.gz NJJHEWFGYDWXMU-QWHCGFSZSA-N 1 0 297.468 2.172 50 30 CEEARO N#CCCN1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000055471734 526459581 /nfs/dbraw/zinc/45/95/81/526459581.db2.gz FLVCGTWFLHJCNC-UHFFFAOYSA-N 1 0 261.344 2.247 50 30 CEEARO C=CCNC(NCc1csc(C(C)(C)C)n1)=[NH+]C ZINC000084284798 629942602 /nfs/dbraw/zinc/94/26/02/629942602.db2.gz ZECZHVMRDUGZSA-UHFFFAOYSA-N 1 0 266.414 2.292 50 30 CEEARO CC(C)C[N@H+](CCO)Cc1ccc(C#CC(C)(C)O)s1 ZINC000828760179 810843110 /nfs/dbraw/zinc/84/31/10/810843110.db2.gz XVQJERUHWAHKKC-UHFFFAOYSA-N 1 0 295.448 2.321 50 30 CEEARO C#C[C@H](CCC)N[C@@]1(C[NH3+])CSCCC1(C)C ZINC000229949436 816665830 /nfs/dbraw/zinc/66/58/30/816665830.db2.gz KKZOBATVABBYMW-OCCSQVGLSA-N 1 0 254.443 2.239 50 30 CEEARO C#C[C@H](CCC)N[C@@H](C[NH3+])c1ccc(F)c(F)c1 ZINC000229940927 816664488 /nfs/dbraw/zinc/66/44/88/816664488.db2.gz SHYWHMRVCYABPV-RISCZKNCSA-N 1 0 252.308 2.356 50 30 CEEARO CCC1(CNC(=[NH2+])N2CCSCC2)CCCC1 ZINC000095965952 185045701 /nfs/dbraw/zinc/04/57/01/185045701.db2.gz MSZYKNBESXFBOJ-UHFFFAOYSA-N 1 0 255.431 2.320 50 30 CEEARO CCCC[NH+]1CCC(Nc2cnc(C#N)cn2)CC1 ZINC000121707963 365606651 /nfs/dbraw/zinc/60/66/51/365606651.db2.gz SORXKWMQWRGEOH-UHFFFAOYSA-N 1 0 259.357 2.025 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccn1C ZINC000035840949 361823331 /nfs/dbraw/zinc/82/33/31/361823331.db2.gz LIQPBWYXIDCICE-QGZVFWFLSA-N 1 0 294.439 2.437 50 30 CEEARO C[N+]1(CC(=O)c2ccc3c(c2)CCCC3)CCOCC1 ZINC000036382719 361843193 /nfs/dbraw/zinc/84/31/93/361843193.db2.gz WQJXYUVPFXFDLQ-UHFFFAOYSA-N 1 0 274.384 2.225 50 30 CEEARO CCN(C)c1ccc(C(N)=[NH+]OCc2ncc(C)o2)cc1 ZINC000127642440 365755482 /nfs/dbraw/zinc/75/54/82/365755482.db2.gz BXCYJPWFUZCGBF-UHFFFAOYSA-N 1 0 288.351 2.276 50 30 CEEARO CNC(NCc1ccc(OC)c(OC2CCCC2)c1)=[NH+]C ZINC000170621552 529836638 /nfs/dbraw/zinc/83/66/38/529836638.db2.gz VHMHTDCDYUSVAN-UHFFFAOYSA-N 1 0 291.395 2.311 50 30 CEEARO C[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000078897784 343965656 /nfs/dbraw/zinc/96/56/56/343965656.db2.gz YZMRWUDRMPBXKJ-DYVFJYSZSA-N 1 0 297.402 2.295 50 30 CEEARO COc1cc(C#N)ccc1C[NH2+][C@H](C)[C@H]1CCCO1 ZINC000097374267 344245411 /nfs/dbraw/zinc/24/54/11/344245411.db2.gz HFQNEVRBBQEIAT-BXUZGUMPSA-N 1 0 260.337 2.224 50 30 CEEARO [NH2+]=C(NCC[C@@H]1CCCO1)Nc1ccc2c(c1)CCC2 ZINC000225546038 344545954 /nfs/dbraw/zinc/54/59/54/344545954.db2.gz ATSPGVCWFIBOAZ-HNNXBMFYSA-N 1 0 273.380 2.471 50 30 CEEARO CCn1cc(CN2[C@@H]3CC[C@H]2C[N@H+](C)CC3)cc1C#N ZINC000584904030 345004727 /nfs/dbraw/zinc/00/47/27/345004727.db2.gz CUUAHDDFVZJJIM-CABCVRRESA-N 1 0 272.396 2.048 50 30 CEEARO CC(C)[N@H+](C)CCNC(=O)Nc1cccc(C#N)c1 ZINC000058377445 362625113 /nfs/dbraw/zinc/62/51/13/362625113.db2.gz PQBXHBDMIVPECF-UHFFFAOYSA-N 1 0 260.341 2.020 50 30 CEEARO C=CCCSCC[NH2+]C1CCN([C@H]2CCOC2)CC1 ZINC000595059845 345736547 /nfs/dbraw/zinc/73/65/47/345736547.db2.gz PXFPKWNKOZISDS-HNNXBMFYSA-N 1 0 284.469 2.139 50 30 CEEARO CC#CC[C@H](CO)[NH2+]C/C=C\c1ccccc1OC ZINC000606444628 347474060 /nfs/dbraw/zinc/47/40/60/347474060.db2.gz LLVMTTSLWLFLKC-SOIVGHGOSA-N 1 0 259.349 2.072 50 30 CEEARO CCC#CC[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccn1)C2 ZINC000091644337 180214600 /nfs/dbraw/zinc/21/46/00/180214600.db2.gz ZWGNWRWXKANXPI-HZPDHXFCSA-N 1 0 297.402 2.031 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N(CCC#N)CCC(C)C)CC1 ZINC000069743614 362996831 /nfs/dbraw/zinc/99/68/31/362996831.db2.gz BAHQKVWNFUUMHU-UHFFFAOYSA-N 1 0 289.423 2.120 50 30 CEEARO Cc1cnn(CC[NH2+]Cc2ccc(O[C@H](C)C#N)cc2)c1 ZINC000069951584 363016100 /nfs/dbraw/zinc/01/61/00/363016100.db2.gz VNRDNCCZRABEPK-CQSZACIVSA-N 1 0 284.363 2.272 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCC[C@H]2Cn2cccn2)cc1 ZINC000069950197 363016203 /nfs/dbraw/zinc/01/62/03/363016203.db2.gz KDPZRODAAXDIDF-INIZCTEOSA-N 1 0 266.348 2.419 50 30 CEEARO C[C@@H](NC(=[NH2+])NCc1ccc(Cl)cc1)[C@H]1CCCO1 ZINC000072668494 363155521 /nfs/dbraw/zinc/15/55/21/363155521.db2.gz APEOOOSWKMCUBV-ZWNOBZJWSA-N 1 0 281.787 2.312 50 30 CEEARO C[C@@H](NC(=[NH2+])NCc1ccc(Cl)cc1)[C@@H]1CCCO1 ZINC000072668492 363155763 /nfs/dbraw/zinc/15/57/63/363155763.db2.gz APEOOOSWKMCUBV-MFKMUULPSA-N 1 0 281.787 2.312 50 30 CEEARO C=CCNC(NCCc1cccc(O)c1)=[NH+]CCC ZINC000073482565 363222245 /nfs/dbraw/zinc/22/22/45/363222245.db2.gz HDCGCBJBVCJIHQ-UHFFFAOYSA-N 1 0 261.369 2.066 50 30 CEEARO N#CCCNC(=O)C[N@H+](C1CC1)[C@H]1CCc2ccccc21 ZINC000058217644 283052589 /nfs/dbraw/zinc/05/25/89/283052589.db2.gz JCRHVXYDUCCMEZ-INIZCTEOSA-N 1 0 283.375 2.168 50 30 CEEARO Cc1cccc([C@H]2CCCC[N@@H+]2CC(=O)NCC#N)c1C ZINC000075999854 363505889 /nfs/dbraw/zinc/50/58/89/363505889.db2.gz LPHZJALJFTZUOW-MRXNPFEDSA-N 1 0 285.391 2.470 50 30 CEEARO COCCOC[C@@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000075952212 363501005 /nfs/dbraw/zinc/50/10/05/363501005.db2.gz PLVDPQOPBGRIBQ-MRXNPFEDSA-N 1 0 274.364 2.043 50 30 CEEARO NC(=O)[C@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(Cl)cc1 ZINC000131121402 283346969 /nfs/dbraw/zinc/34/69/69/283346969.db2.gz UZLGFTDAZJKUTD-GJZGRUSLSA-N 1 0 290.794 2.325 50 30 CEEARO Cc1ccc(C(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-] ZINC000002896812 361257691 /nfs/dbraw/zinc/25/76/91/361257691.db2.gz RGUGJNJZZPUDEL-UHFFFAOYSA-N 1 0 271.296 2.382 50 30 CEEARO CC[n+]1cccc(/C=C2\Oc3cc(O)ccc3C2=O)c1 ZINC000013554284 361430378 /nfs/dbraw/zinc/43/03/78/361430378.db2.gz BUKCXBWUUZWHGK-NVNXTCNLSA-O 1 0 268.292 2.316 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCC(C)CC1 ZINC000023220044 361596242 /nfs/dbraw/zinc/59/62/42/361596242.db2.gz OPMCFMOLPVAWRB-DZGCQCFKSA-N 1 0 265.401 2.161 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccccc1C#N)[C@@H]1CCCO1 ZINC000097111625 364455277 /nfs/dbraw/zinc/45/52/77/364455277.db2.gz NHQGYCIDZHXOMN-OCCSQVGLSA-N 1 0 260.337 2.094 50 30 CEEARO CCN(CC)C(=[NH2+])NCc1cc(Cl)c2c(c1)OCCO2 ZINC000097212309 364479011 /nfs/dbraw/zinc/47/90/11/364479011.db2.gz VMMWIANIELVVEG-UHFFFAOYSA-N 1 0 297.786 2.268 50 30 CEEARO CN(C)C(=[NH+]Cc1coc(-c2cccs2)n1)N(C)C ZINC000252532962 371453473 /nfs/dbraw/zinc/45/34/73/371453473.db2.gz FOTIEVKESGAMBM-UHFFFAOYSA-N 1 0 278.381 2.382 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCCCCCNC(=O)CC1 ZINC000257186554 371607130 /nfs/dbraw/zinc/60/71/30/371607130.db2.gz ZGZPNSHDPIGOON-UHFFFAOYSA-N 1 0 285.391 2.441 50 30 CEEARO CS[C@H]1CN(Cc2cc(C#N)ccc2F)C[C@H]1[NH+](C)C ZINC000270679720 372897079 /nfs/dbraw/zinc/89/70/79/372897079.db2.gz ULWFXFSQWAJGCS-CABCVRRESA-N 1 0 293.411 2.175 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC(F)(F)[C@@H](CO)C2)c1 ZINC000257191972 190009341 /nfs/dbraw/zinc/00/93/41/190009341.db2.gz SAMSHAPIPIVSHE-CYBMUJFWSA-N 1 0 266.291 2.008 50 30 CEEARO N#Cc1ncccc1N1CC[NH+](C2CCCCC2)CC1 ZINC000290789515 376926306 /nfs/dbraw/zinc/92/63/06/376926306.db2.gz OGAGEWWXEIBMBX-UHFFFAOYSA-N 1 0 270.380 2.408 50 30 CEEARO N#Cc1ccc(-c2cccc(N3CC[NH2+]CC3)n2)s1 ZINC000032558256 134766721 /nfs/dbraw/zinc/76/67/21/134766721.db2.gz IQZZALDLPVOKBK-UHFFFAOYSA-N 1 0 270.361 2.091 50 30 CEEARO CCC[N@H+](CC(=O)NCCC#N)[C@@H]1CCc2ccccc2C1 ZINC000058173055 394564730 /nfs/dbraw/zinc/56/47/30/394564730.db2.gz WOMFCJCZWVOKLN-QGZVFWFLSA-N 1 0 299.418 2.286 50 30 CEEARO CC#CC[N@H+](C)C[C@@H](c1cccs1)N1CCOCC1 ZINC000095961353 394674358 /nfs/dbraw/zinc/67/43/58/394674358.db2.gz HIYJMSZURQBHGJ-AWEZNQCLSA-N 1 0 278.421 2.077 50 30 CEEARO C[C@H](CC#N)N1CCC(CC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000107586405 400265270 /nfs/dbraw/zinc/26/52/70/400265270.db2.gz OSZVLVDWYXJTHD-BZUAXINKSA-N 1 0 293.455 2.500 50 30 CEEARO C=CCOC[C@H](O)C[N@H+](Cc1cccn1C)[C@H](C)CC ZINC000104973453 400261661 /nfs/dbraw/zinc/26/16/61/400261661.db2.gz BWAGSVSBRHPPKO-GDBMZVCRSA-N 1 0 280.412 2.189 50 30 CEEARO C=CCOc1ccc(C[NH2+]C[C@H](C)O)cc1OCC ZINC000006537908 170211102 /nfs/dbraw/zinc/21/11/02/170211102.db2.gz BFUGMJSMSOWOSZ-LBPRGKRZSA-N 1 0 265.353 2.121 50 30 CEEARO CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]CCCCC#N ZINC000097165626 288493834 /nfs/dbraw/zinc/49/38/34/288493834.db2.gz SCBCCLZFFSHRME-AHIWAGSCSA-N 1 0 256.415 2.350 50 30 CEEARO CC[NH+](CC)[C@H](C)CNC(=O)Nc1cccc(C#N)c1 ZINC000040526256 273641344 /nfs/dbraw/zinc/64/13/44/273641344.db2.gz XZXWVZJTDJBOKI-GFCCVEGCSA-N 1 0 274.368 2.410 50 30 CEEARO C[C@@H](CNC(=O)C1(C#N)CCCC1)[N@@H+]1CCCC[C@@H]1C ZINC000048778067 278268980 /nfs/dbraw/zinc/26/89/80/278268980.db2.gz ZMVUICAUFYXTEB-KBPBESRZSA-N 1 0 277.412 2.449 50 30 CEEARO CN(C)C(=[NH+]CC1(c2c(F)cccc2F)CC1)N(C)C ZINC000097032419 288929990 /nfs/dbraw/zinc/92/99/90/288929990.db2.gz ATLBJHYTIBTTDC-UHFFFAOYSA-N 1 0 281.350 2.476 50 30 CEEARO Cc1ccc2c(c1)C(c1ccccc1)[N+](=O)CC(=O)N2 ZINC000002300184 301877844 /nfs/dbraw/zinc/87/78/44/301877844.db2.gz JVIUDMCNFWWVAQ-UHFFFAOYSA-N 1 0 266.300 2.295 50 30 CEEARO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2 ZINC000002282326 336186355 /nfs/dbraw/zinc/18/63/55/336186355.db2.gz YVKUJXABNDTVLV-GRDNDAEWSA-N 1 0 296.431 2.221 50 30 CEEARO C=CCc1cc([C@H]2[NH2+]CCc3nc[nH]c32)ccc1OC ZINC000067678773 519134315 /nfs/dbraw/zinc/13/43/15/519134315.db2.gz XMCFLBKZMGWURR-OAHLLOKOSA-N 1 0 269.348 2.382 50 30 CEEARO C=C(C)[C@H]1CC=C(C[NH+]2CCC(C(N)=O)CC2)CC1 ZINC000023281327 625618756 /nfs/dbraw/zinc/61/87/56/625618756.db2.gz CBZOUQYYYBCGBY-AWEZNQCLSA-N 1 0 262.397 2.486 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)C2CCCCC2)cc1 ZINC000004576842 230368875 /nfs/dbraw/zinc/36/88/75/230368875.db2.gz FLPZHWQVYNBSMC-UHFFFAOYSA-N 1 0 276.336 2.439 50 30 CEEARO C#CCOc1ccc([C@H](C)[NH2+][C@H](CO)C(C)C)cc1 ZINC000095969011 185047741 /nfs/dbraw/zinc/04/77/41/185047741.db2.gz OCINAENTWSDFME-XJKSGUPXSA-N 1 0 261.365 2.366 50 30 CEEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1)C1CC1 ZINC000036096927 361828224 /nfs/dbraw/zinc/82/82/24/361828224.db2.gz WYJMYCAVJHUVSM-INIZCTEOSA-N 1 0 261.365 2.215 50 30 CEEARO C[C@@H]([NH2+]C[C@@H](O)c1ccncc1)c1ccc(C#N)cc1 ZINC000097034779 185157294 /nfs/dbraw/zinc/15/72/94/185157294.db2.gz AXKHYURRCDHXPM-MLGOLLRUSA-N 1 0 267.332 2.337 50 30 CEEARO CNC(NCc1cccc(C(=O)Nc2ccccc2)c1)=[NH+]C ZINC000065503481 343698417 /nfs/dbraw/zinc/69/84/17/343698417.db2.gz RGGABUVAGNDSAS-UHFFFAOYSA-N 1 0 296.374 2.234 50 30 CEEARO Cc1nc(C)n(C[C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)n1 ZINC000069454201 343787300 /nfs/dbraw/zinc/78/73/00/343787300.db2.gz TWJRAKWQWXKNIH-KRWDZBQOSA-N 1 0 295.390 2.431 50 30 CEEARO CCNC(NCc1nccn1Cc1ccccc1)=[NH+]CC ZINC000097212642 344243665 /nfs/dbraw/zinc/24/36/65/344243665.db2.gz YLIKHASVBUYIBC-UHFFFAOYSA-N 1 0 285.395 2.006 50 30 CEEARO CC[N@H+](CCCC(=O)N1CCCCC1)C[C@@H](C)C#N ZINC000170607396 344486479 /nfs/dbraw/zinc/48/64/79/344486479.db2.gz ZRAIHXQFYUHPHQ-AWEZNQCLSA-N 1 0 265.401 2.261 50 30 CEEARO CC[NH+]=C(NCc1ccccn1)NC[C@@H](C)C(C)C ZINC000175274791 344499746 /nfs/dbraw/zinc/49/97/46/344499746.db2.gz VQVROZBSPYTMAR-CYBMUJFWSA-N 1 0 262.401 2.429 50 30 CEEARO C=CC[NH+](CC=C)CCn1c(=O)oc2ccccc21 ZINC000051767050 362436665 /nfs/dbraw/zinc/43/66/65/362436665.db2.gz RIZZTQWDWRVDQM-UHFFFAOYSA-N 1 0 258.321 2.269 50 30 CEEARO N#Cc1cccnc1NCC12CCC[NH+](CCC1)C2 ZINC000585132578 345005658 /nfs/dbraw/zinc/00/56/58/345005658.db2.gz AOEGLRJRUVSMQX-UHFFFAOYSA-N 1 0 256.353 2.241 50 30 CEEARO CC[N@H+](CCNC(=O)Nc1ccc(C#N)cc1)C1CC1 ZINC000058247432 362615632 /nfs/dbraw/zinc/61/56/32/362615632.db2.gz PVNPFCMNUUYBLO-UHFFFAOYSA-N 1 0 272.352 2.164 50 30 CEEARO Cc1ccc(C#N)cc1NC(=O)NC1CC[NH+](C)CC1 ZINC000058453588 362631160 /nfs/dbraw/zinc/63/11/60/362631160.db2.gz HAEUEYSWKRHSOI-UHFFFAOYSA-N 1 0 272.352 2.082 50 30 CEEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cc(OC)ccn2)C1 ZINC000092062523 180316393 /nfs/dbraw/zinc/31/63/93/180316393.db2.gz IQHQKHWKOKJKOU-MRXNPFEDSA-N 1 0 276.380 2.241 50 30 CEEARO CCCCCCNC(=[NH2+])NCCc1nccn1C(F)F ZINC000071847277 363116604 /nfs/dbraw/zinc/11/66/04/363116604.db2.gz IZCSZDPASILWSB-UHFFFAOYSA-N 1 0 287.358 2.305 50 30 CEEARO CCC[N@H+](C)CCC(=O)N[C@H](C#N)c1ccc(F)cc1F ZINC000071900235 363117973 /nfs/dbraw/zinc/11/79/73/363117973.db2.gz PZOQMGWASAUXBS-CQSZACIVSA-N 1 0 295.333 2.378 50 30 CEEARO COCCNC(NCc1cc2ccccc2o1)=[NH+]C1CC1 ZINC000072271807 363123840 /nfs/dbraw/zinc/12/38/40/363123840.db2.gz ZCSKEMXPCWZBND-UHFFFAOYSA-N 1 0 287.363 2.277 50 30 CEEARO CN(C)OC(=O)c1cccc2n(C)c(-c3ccccc3)c[n+]21 ZINC000000387447 361169251 /nfs/dbraw/zinc/16/92/51/361169251.db2.gz XEBRBNOJXVLSKM-UHFFFAOYSA-N 1 0 296.350 2.064 50 30 CEEARO C=CCc1cc(OC)ccc1OCC[NH2+]CCOC ZINC000003460871 361281855 /nfs/dbraw/zinc/28/18/55/361281855.db2.gz LCVXVICVECKBSO-UHFFFAOYSA-N 1 0 265.353 2.039 50 30 CEEARO C=CCOc1ccccc1C[NH2+]CCCN1CCOCC1 ZINC000002860843 361255576 /nfs/dbraw/zinc/25/55/76/361255576.db2.gz JVXFAFAZDCJBKJ-UHFFFAOYSA-N 1 0 290.407 2.063 50 30 CEEARO CC(=O)C[n+]1cc(-c2ccc(C)cc2)n2c1CCC2 ZINC000017206793 361507111 /nfs/dbraw/zinc/50/71/11/361507111.db2.gz XJTAWCRHNGGYKU-UHFFFAOYSA-N 1 0 255.341 2.286 50 30 CEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)cc2)n1 ZINC000020101074 361580793 /nfs/dbraw/zinc/58/07/93/361580793.db2.gz XXQSYALAGCDLCH-UHFFFAOYSA-N 1 0 285.351 2.089 50 30 CEEARO C=CCN1CCC([NH2+]C2Cc3ccccc3C2)CC1 ZINC000095422048 364369638 /nfs/dbraw/zinc/36/96/38/364369638.db2.gz UKAZMKHVKVUZSL-UHFFFAOYSA-N 1 0 256.393 2.394 50 30 CEEARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1ccc(C#N)cc1 ZINC000095377003 364351028 /nfs/dbraw/zinc/35/10/28/364351028.db2.gz VUENHKMCGGEGQK-INIZCTEOSA-N 1 0 285.391 2.439 50 30 CEEARO C[C@@H](O)[C@H]1CCC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097162212 364469418 /nfs/dbraw/zinc/46/94/18/364469418.db2.gz PTYPNEUNWQGRSO-PWSUYJOCSA-N 1 0 250.367 2.213 50 30 CEEARO CO[C@H](C)C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000188120067 369300028 /nfs/dbraw/zinc/30/00/28/369300028.db2.gz UYYMVINGNUSFNA-CQSZACIVSA-N 1 0 287.407 2.147 50 30 CEEARO CC[N@@H+]1CC[C@H](CN(C)Cc2cccc(C#N)c2)C1 ZINC000215909339 370180485 /nfs/dbraw/zinc/18/04/85/370180485.db2.gz KNKACNWLBAHMOU-MRXNPFEDSA-N 1 0 257.381 2.332 50 30 CEEARO CC(C)n1ncnc1CNC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000328795286 376899540 /nfs/dbraw/zinc/89/95/40/376899540.db2.gz TYQUUOOXPUIZBP-CQSZACIVSA-N 1 0 291.399 2.190 50 30 CEEARO C=CC(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+](C)C ZINC000328600189 376856539 /nfs/dbraw/zinc/85/65/39/376856539.db2.gz WMZOLJJIRZRCBQ-NSHDSACASA-N 1 0 255.362 2.062 50 30 CEEARO C=CCn1c(C[NH3+])nnc1SCC[C@H]1CC1(F)F ZINC000426746045 377430786 /nfs/dbraw/zinc/43/07/86/377430786.db2.gz CDGUEUAOXDESKG-QMMMGPOBSA-N 1 0 274.340 2.060 50 30 CEEARO C[C@H]1CCCC[N@@H+]1CCCCNc1nccnc1C#N ZINC000301146172 379204241 /nfs/dbraw/zinc/20/42/41/379204241.db2.gz ATJLSPZPSWXXHL-ZDUSSCGKSA-N 1 0 273.384 2.415 50 30 CEEARO C=CCn1cc(C[NH2+]CCc2[nH]nc3c2CCCC3)c(C)n1 ZINC000055252601 394561031 /nfs/dbraw/zinc/56/10/31/394561031.db2.gz KKUXPQVVBVNQCX-UHFFFAOYSA-N 1 0 299.422 2.312 50 30 CEEARO C=CCn1cc(C[N@@H+]2CCC[C@@H]2Cn2cccn2)c(C)n1 ZINC000055576371 394561984 /nfs/dbraw/zinc/56/19/84/394561984.db2.gz IJLPVWNTQYIQLS-MRXNPFEDSA-N 1 0 285.395 2.239 50 30 CEEARO C=C(C)C[N@@H+](CC)[C@H]1CCCN(CC(F)(F)F)C1=O ZINC000095975881 394674769 /nfs/dbraw/zinc/67/47/69/394674769.db2.gz BUOQEVKTTZWAAX-NSHDSACASA-N 1 0 278.318 2.438 50 30 CEEARO CC(C)C[C@@](C)([NH2+]Cc1cc(C#N)ccc1F)C(N)=O ZINC000096419583 394686375 /nfs/dbraw/zinc/68/63/75/394686375.db2.gz FKMLLXBWNBQUCC-OAHLLOKOSA-N 1 0 277.343 2.077 50 30 CEEARO C[C@]1([N+](=O)Cc2ccc([N+](=O)[O-])o2)CCCCC1=O ZINC000001747465 169754065 /nfs/dbraw/zinc/75/40/65/169754065.db2.gz UAERKMHLNTVHDX-OEMOTLHWSA-N 1 0 266.253 2.019 50 30 CEEARO C=CC[NH+](CC=C)C[C@H](O)COCc1ccccc1F ZINC000044866808 175267691 /nfs/dbraw/zinc/26/76/91/175267691.db2.gz GUWBPAPRUVFNBW-HNNXBMFYSA-N 1 0 279.355 2.377 50 30 CEEARO CNC(NCc1cccc(OC)c1OC1CCCC1)=[NH+]C ZINC000073840334 176495107 /nfs/dbraw/zinc/49/51/07/176495107.db2.gz OJMJEWKMZFZHMS-UHFFFAOYSA-N 1 0 291.395 2.311 50 30 CEEARO Cc1cc[n+](CC(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000002532627 326797664 /nfs/dbraw/zinc/79/76/64/326797664.db2.gz RCJFJSAMWFRCRO-AWEZNQCLSA-O 1 0 255.341 2.160 50 30 CEEARO C#CCNC(=O)NCC(C)(C)[NH2+][C@H](C)c1ccccc1 ZINC000069520773 518280353 /nfs/dbraw/zinc/28/03/53/518280353.db2.gz VOJTZTZMJVANAF-CYBMUJFWSA-N 1 0 273.380 2.048 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)c2ccc(C)o2)CC1 ZINC000051097338 518605175 /nfs/dbraw/zinc/60/51/75/518605175.db2.gz LHMYLVMYEFDDHT-UHFFFAOYSA-N 1 0 262.353 2.358 50 30 CEEARO CN(CC#N)C(=O)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000069535248 522417322 /nfs/dbraw/zinc/41/73/22/522417322.db2.gz YLDMWSQRBAPFTQ-CQSZACIVSA-N 1 0 289.354 2.020 50 30 CEEARO CCNC(=[NH2+])N1CC[C@@H](CSc2ccccc2)C1 ZINC000095407214 632210659 /nfs/dbraw/zinc/21/06/59/632210659.db2.gz JDVQRWVXHWECMW-GFCCVEGCSA-N 1 0 263.410 2.435 50 30 CEEARO CC1(C)C(c2ccco2)[N+](=O)[C@]2(CCCCC2=NO)N1O ZINC000885816364 653054482 /nfs/dbraw/zinc/05/44/82/653054482.db2.gz ZHWCSZNOQBCVCX-CQSZACIVSA-N 1 0 293.323 2.163 50 30 CEEARO C#C[C@H](CCC)N[C@H](C[NH3+])c1ccc(F)c(F)c1 ZINC000229940933 816664457 /nfs/dbraw/zinc/66/44/57/816664457.db2.gz SHYWHMRVCYABPV-BXUZGUMPSA-N 1 0 252.308 2.356 50 30 CEEARO [NH2+]=C(Cc1ccccc1)NOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004401918 230368918 /nfs/dbraw/zinc/36/89/18/230368918.db2.gz BTJMMYPMYDNOKF-UHFFFAOYSA-N 1 0 299.286 2.267 50 30 CEEARO COc1cccc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)c1 ZINC000006631896 230369798 /nfs/dbraw/zinc/36/97/98/230369798.db2.gz AQKMIRQZUJPAOJ-UHFFFAOYSA-N 1 0 284.315 2.481 50 30 CEEARO C[C@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000034651497 361793268 /nfs/dbraw/zinc/79/32/68/361793268.db2.gz NOPBLNOQYPRZFG-ZFWWWQNUSA-N 1 0 274.364 2.172 50 30 CEEARO C[C@H]1C[N@H+](Cc2ccccc2)CCN1c1cnc(C#N)cn1 ZINC000125124321 365666351 /nfs/dbraw/zinc/66/63/51/365666351.db2.gz ZLYGWYOCTNGOCL-AWEZNQCLSA-N 1 0 293.374 2.059 50 30 CEEARO C=CCOc1ccc(C[N@H+]2CC[C@@H](C(N)=O)C2)cc1Cl ZINC000097032516 185155774 /nfs/dbraw/zinc/15/57/74/185155774.db2.gz LWTJUTZYFLJKQM-GFCCVEGCSA-N 1 0 294.782 2.212 50 30 CEEARO C[C@@H]([NH2+]Cc1cc(F)c(C#N)c(F)c1)[C@H]1CCCO1 ZINC000685943456 539306757 /nfs/dbraw/zinc/30/67/57/539306757.db2.gz PPCKEBYKUOSGNP-YMTOWFKASA-N 1 0 266.291 2.494 50 30 CEEARO Cc1n[nH]cc1CCC[NH2+]Cc1ccc(C#N)cc1 ZINC000048326771 362256167 /nfs/dbraw/zinc/25/61/67/362256167.db2.gz UGZQHDBWHYRAOV-UHFFFAOYSA-N 1 0 254.337 2.312 50 30 CEEARO CC(C)COc1ncc(CNC(=[NH2+])N(C)C)cc1Cl ZINC000132412279 344363095 /nfs/dbraw/zinc/36/30/95/344363095.db2.gz GWEKBNJTZPYEKH-UHFFFAOYSA-N 1 0 284.791 2.146 50 30 CEEARO CN(C)C(=[NH+]Cc1ccc(Br)o1)N(C)C ZINC000252507393 344640356 /nfs/dbraw/zinc/64/03/56/344640356.db2.gz WJRVUNLUPLUXDD-UHFFFAOYSA-N 1 0 274.162 2.021 50 30 CEEARO C#CC1CC[NH+](Cc2cn(C)nc2-c2cccnc2)CC1 ZINC000585141184 345007924 /nfs/dbraw/zinc/00/79/24/345007924.db2.gz RDDXFTUDYAMWSR-UHFFFAOYSA-N 1 0 280.375 2.327 50 30 CEEARO C=CCOc1ccccc1C(=O)N1CCC([NH+](C)C)CC1 ZINC000058014302 362605184 /nfs/dbraw/zinc/60/51/84/362605184.db2.gz VUFZUIXWWOXYQC-UHFFFAOYSA-N 1 0 288.391 2.418 50 30 CEEARO N#Cc1cccc(C[NH+]2CCC3(CC2)NC(C2CC2)=NO3)c1 ZINC000064551338 362789081 /nfs/dbraw/zinc/78/90/81/362789081.db2.gz AGVGCIUUQKXKBP-UHFFFAOYSA-N 1 0 296.374 2.194 50 30 CEEARO CN(C)c1ccc(CN2CCC[C@@](C)(C#N)C2)cn1 ZINC000612406863 347880644 /nfs/dbraw/zinc/88/06/44/347880644.db2.gz VTCXPUBGTMCGTM-HNNXBMFYSA-N 1 0 258.369 2.273 50 30 CEEARO CC[NH+](CC)CC(=O)N[C@@H](C#N)c1ccccc1C ZINC000066405582 362863994 /nfs/dbraw/zinc/86/39/94/362863994.db2.gz NZTSJSRMGRQVTA-AWEZNQCLSA-N 1 0 259.353 2.018 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)C(C)(C)C ZINC000105884244 186083649 /nfs/dbraw/zinc/08/36/49/186083649.db2.gz JMSRYBDPVXSGFC-IUODEOHRSA-N 1 0 267.417 2.407 50 30 CEEARO [NH2+]=C(NCCCOCc1ccco1)NC1CCCCC1 ZINC000071847218 363116860 /nfs/dbraw/zinc/11/68/60/363116860.db2.gz DGSMLIDNJMYRJT-UHFFFAOYSA-N 1 0 279.384 2.423 50 30 CEEARO CC[NH+]=C(NCc1ccc(Cl)nc1)NC(C)C ZINC000072603666 363149560 /nfs/dbraw/zinc/14/95/60/363149560.db2.gz AVHHHVUOFBPBCV-UHFFFAOYSA-N 1 0 254.765 2.199 50 30 CEEARO CCOCc1ccccc1CNC(=[NH2+])N[C@H](C)CC ZINC000075126515 363441664 /nfs/dbraw/zinc/44/16/64/363441664.db2.gz ZOFKYXPNTNAJAP-GFCCVEGCSA-N 1 0 263.385 2.426 50 30 CEEARO CCCNC(=[NH2+])NCc1cccc(OCC(F)(F)F)c1 ZINC000075127889 363442867 /nfs/dbraw/zinc/44/28/67/363442867.db2.gz NDXAHLHTKSIZAV-UHFFFAOYSA-N 1 0 289.301 2.442 50 30 CEEARO COCC[NH+]1CCC(Nc2ccc(C#N)cc2F)CC1 ZINC000075582054 363475385 /nfs/dbraw/zinc/47/53/85/363475385.db2.gz SFKVXVVUAZBBGQ-UHFFFAOYSA-N 1 0 277.343 2.220 50 30 CEEARO CC(=O)O[C@@H](C#CC[NH+]1CCCC1)c1ccccc1 ZINC000000758734 361190686 /nfs/dbraw/zinc/19/06/86/361190686.db2.gz OWBQXZKOWLATKK-INIZCTEOSA-N 1 0 257.333 2.390 50 30 CEEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)[N+]1=O ZINC000002449606 361234403 /nfs/dbraw/zinc/23/44/03/361234403.db2.gz RRSPOLKCGHICLF-CQSZACIVSA-N 1 0 296.754 2.428 50 30 CEEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012384384 361381650 /nfs/dbraw/zinc/38/16/50/361381650.db2.gz GOIMDFPGYHLXOF-AWEZNQCLSA-N 1 0 299.455 2.342 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccs2)cc1 ZINC000018173004 361515742 /nfs/dbraw/zinc/51/57/42/361515742.db2.gz OJNIWUCWEBOZLJ-UHFFFAOYSA-N 1 0 276.317 2.234 50 30 CEEARO COc1ccc(C[NH2+]C[C@@H]2CCCOC2)cc1C#N ZINC000087823834 363871146 /nfs/dbraw/zinc/87/11/46/363871146.db2.gz UMDVDBFHKLFYNT-ZDUSSCGKSA-N 1 0 260.337 2.083 50 30 CEEARO C[NH+](C)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)cc1F ZINC000095409893 364362989 /nfs/dbraw/zinc/36/29/89/364362989.db2.gz FLLBQJXWQFEXTF-UHFFFAOYSA-N 1 0 286.310 2.339 50 30 CEEARO C=CCO[C@@H]1CC[N@@H+](Cc2sc(N(C)C)nc2C)C1 ZINC000097108604 364453857 /nfs/dbraw/zinc/45/38/57/364453857.db2.gz UYXXSZNRUWKUOO-GFCCVEGCSA-N 1 0 281.425 2.294 50 30 CEEARO C[NH+]=C(NCCCCC(C)C)NC1CCOCC1 ZINC000097014065 364427549 /nfs/dbraw/zinc/42/75/49/364427549.db2.gz CKNQHCMGEURMJS-UHFFFAOYSA-N 1 0 255.406 2.157 50 30 CEEARO O=C1c2ccccc2C2=C1[N+](=O)[C@@H]1CCCC[C@H]1N2O ZINC000334157334 285023539 /nfs/dbraw/zinc/02/35/39/285023539.db2.gz CABKAWGXYWMQKL-VXGBXAGGSA-N 1 0 271.296 2.346 50 30 CEEARO C=C(C)C[NH+]1CCC(Nc2nc(C)ns2)CC1 ZINC000096429436 256756472 /nfs/dbraw/zinc/75/64/72/256756472.db2.gz CYTCITIODNWOFN-UHFFFAOYSA-N 1 0 252.387 2.299 50 30 CEEARO c1ccc2c(c1)C[C@H](CNC(=[NH+]C1CC1)N1CCCC1)CO2 ZINC000069514296 285515534 /nfs/dbraw/zinc/51/55/34/285515534.db2.gz FKMZGERNXKHWBJ-CQSZACIVSA-N 1 0 299.418 2.442 50 30 CEEARO N#Cc1ccc([C@H](N)[C@@H]([NH3+])c2ccc(C#N)cc2)cc1 ZINC000022859769 394475501 /nfs/dbraw/zinc/47/55/01/394475501.db2.gz MESREGXFTNLKRB-HOTGVXAUSA-N 1 0 262.316 2.130 50 30 CEEARO C=CCn1cc(C[N@@H+]2CCC[C@H]2Cn2cccn2)c(C)n1 ZINC000055576373 394562060 /nfs/dbraw/zinc/56/20/60/394562060.db2.gz IJLPVWNTQYIQLS-INIZCTEOSA-N 1 0 285.395 2.239 50 30 CEEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1C ZINC000071924568 394590994 /nfs/dbraw/zinc/59/09/94/394590994.db2.gz UZYLGCWDBMXBRI-ZIAGYGMSSA-N 1 0 285.391 2.437 50 30 CEEARO NC(=O)[C@@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(Cl)cc1 ZINC000131121791 394903319 /nfs/dbraw/zinc/90/33/19/394903319.db2.gz UZLGFTDAZJKUTD-CABCVRRESA-N 1 0 290.794 2.325 50 30 CEEARO CCc1noc(C)c1NC(=O)N1CC[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000328587131 400343325 /nfs/dbraw/zinc/34/33/25/400343325.db2.gz RFRVDWWULTYZGG-WCQYABFASA-N 1 0 292.383 2.117 50 30 CEEARO N#Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1 ZINC000002896325 169842540 /nfs/dbraw/zinc/84/25/40/169842540.db2.gz IEEAYLRBJZHGJX-UHFFFAOYSA-N 1 0 257.700 2.382 50 30 CEEARO C[C@](C#N)(NC(=O)C[NH+]1CCCCCCC1)C1CC1 ZINC000007016534 170262309 /nfs/dbraw/zinc/26/23/09/170262309.db2.gz JRQFDJBJIUOAPM-OAHLLOKOSA-N 1 0 263.385 2.061 50 30 CEEARO N#Cc1ccc(NC(=O)CCC[NH+]2CCSCC2)cc1 ZINC000020257250 171111858 /nfs/dbraw/zinc/11/18/58/171111858.db2.gz RDNYDVUDATVRCN-UHFFFAOYSA-N 1 0 289.404 2.326 50 30 CEEARO C[C@@H]1CCC[N@H+](CCNC(=O)c2ccc(C#N)cc2)C1 ZINC000040534293 174319182 /nfs/dbraw/zinc/31/91/82/174319182.db2.gz DFFQPSBGGAFUGC-CYBMUJFWSA-N 1 0 271.364 2.020 50 30 CEEARO CNC(=O)c1ccc(C[N@H+](CCCC#N)C2CC2)cc1 ZINC000044439211 175175761 /nfs/dbraw/zinc/17/57/61/175175761.db2.gz QMURTUNGISGVJB-UHFFFAOYSA-N 1 0 271.364 2.314 50 30 CEEARO C[C@@H]1C[NH+](C(C)(C)CNc2ccc(C#N)cn2)C[C@@H](C)O1 ZINC000071890990 176291798 /nfs/dbraw/zinc/29/17/98/176291798.db2.gz UMRTUQALAUMSIF-CHWSQXEVSA-N 1 0 288.395 2.253 50 30 CEEARO C[NH+](C)C1(CNc2c(F)cc(C#N)cc2F)CCOCC1 ZINC000071905259 176296079 /nfs/dbraw/zinc/29/60/79/176296079.db2.gz VJZGNJXIUMRXIC-UHFFFAOYSA-N 1 0 295.333 2.359 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)NCc2ccoc2C)CC1 ZINC000078602462 177359077 /nfs/dbraw/zinc/35/90/77/177359077.db2.gz GXMSRYOBUAEKMB-UHFFFAOYSA-N 1 0 291.395 2.428 50 30 CEEARO C[C@@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCCCC2)C1 ZINC000022841545 287346010 /nfs/dbraw/zinc/34/60/10/287346010.db2.gz IWRKICJLPKZMSP-CQSZACIVSA-N 1 0 277.412 2.451 50 30 CEEARO C#CC[NH2+][C@@H]1CCOc2ccc(Br)cc21 ZINC000037184912 275384356 /nfs/dbraw/zinc/38/43/56/275384356.db2.gz ZFTAODXBBWCGTN-LLVKDONJSA-N 1 0 266.138 2.496 50 30 CEEARO C=CCn1cc(C[NH2+]CCCC(C)(C)CO)c(C)n1 ZINC000055310723 519280267 /nfs/dbraw/zinc/28/02/67/519280267.db2.gz MBLFJAKLUARSON-UHFFFAOYSA-N 1 0 265.401 2.266 50 30 CEEARO N#CCCC[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000055172287 526446561 /nfs/dbraw/zinc/44/65/61/526446561.db2.gz UNAQDKFOCKOTLA-UHFFFAOYSA-N 1 0 282.391 2.370 50 30 CEEARO c1cnc(N=NC2CC[NH+](C3CCCC3)CC2)nc1 ZINC000054882141 526541372 /nfs/dbraw/zinc/54/13/72/526541372.db2.gz ZGMGHGGFFAXJBR-UHFFFAOYSA-N 1 0 259.357 2.283 50 30 CEEARO CC(C)(CNc1ccc(C#N)nc1)[NH+]1CCSCC1 ZINC000952992546 614115377 /nfs/dbraw/zinc/11/53/77/614115377.db2.gz XBHUXVRVDMKFKY-UHFFFAOYSA-N 1 0 276.409 2.193 50 30 CEEARO C[N@H+](CC[C@@H]1CCCCO1)Cc1cc(C#CCO)cs1 ZINC000952977777 616122034 /nfs/dbraw/zinc/12/20/34/616122034.db2.gz VWIDQLGOOHAHPA-HNNXBMFYSA-N 1 0 293.432 2.483 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@H]1CCOC(C)(C)C1 ZINC000023159503 624760817 /nfs/dbraw/zinc/76/08/17/624760817.db2.gz GXZSCGHTOJLCDW-KGLIPLIRSA-N 1 0 280.412 2.101 50 30 CEEARO C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCOC1 ZINC000823709214 810626205 /nfs/dbraw/zinc/62/62/05/810626205.db2.gz JOATVAJZCVQZNW-ZDUSSCGKSA-N 1 0 293.432 2.339 50 30 CEEARO C[N@H+](Cc1cc(C#CCO)cs1)[C@H]1CCOC(C)(C)C1 ZINC000828644269 810833163 /nfs/dbraw/zinc/83/31/63/810833163.db2.gz KYAQNJXSJPDPJB-AWEZNQCLSA-N 1 0 293.432 2.481 50 30 CEEARO CC#CC[N@H+](C)C[C@H](c1cccs1)N1CCOCC1 ZINC000095961354 185044084 /nfs/dbraw/zinc/04/40/84/185044084.db2.gz HIYJMSZURQBHGJ-CQSZACIVSA-N 1 0 278.421 2.077 50 30 CEEARO Cn1cc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000097237654 344244663 /nfs/dbraw/zinc/24/46/63/344244663.db2.gz VUEWOPJLVPAWEU-UHFFFAOYSA-N 1 0 295.390 2.368 50 30 CEEARO CS[C@@H]1CCC[C@@H]1[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000110642478 344269114 /nfs/dbraw/zinc/26/91/14/344269114.db2.gz MWNKWMVCJRBUBM-GZBFAFLISA-N 1 0 295.452 2.011 50 30 CEEARO N#Cc1cc(F)ccc1NC[C@@H]1C[N@@H+]2CCCC[C@H]2CO1 ZINC000110696664 344269584 /nfs/dbraw/zinc/26/95/84/344269584.db2.gz GHRCOJQVFCKZSB-LSDHHAIUSA-N 1 0 289.354 2.363 50 30 CEEARO C[C@@H](CC(C)(C)C#N)[NH2+]CCNC(=O)c1ccccc1F ZINC000585136683 345007216 /nfs/dbraw/zinc/00/72/16/345007216.db2.gz PIHNFTYOZUINBR-LBPRGKRZSA-N 1 0 291.370 2.473 50 30 CEEARO N#Cc1ccc(N2CC[NH+](CCc3cccs3)CC2)nc1 ZINC000057141396 362572321 /nfs/dbraw/zinc/57/23/21/362572321.db2.gz MXVCCLMYDIHDDS-UHFFFAOYSA-N 1 0 298.415 2.379 50 30 CEEARO C=CCNC(=O)C[NH+]1CCC(Nc2ccc(C)cc2)CC1 ZINC000069567079 362981246 /nfs/dbraw/zinc/98/12/46/362981246.db2.gz LXVSNASARTYPOJ-UHFFFAOYSA-N 1 0 287.407 2.174 50 30 CEEARO [NH2+]=C(NCc1ccc(-n2cccn2)nc1)NC1CCCCC1 ZINC000071847221 363116882 /nfs/dbraw/zinc/11/68/82/363116882.db2.gz LCLLOLJEYKEVLA-UHFFFAOYSA-N 1 0 298.394 2.004 50 30 CEEARO C[NH+]=C(NCCc1cccs1)NC1CCCC1 ZINC000072271940 363124347 /nfs/dbraw/zinc/12/43/47/363124347.db2.gz WCHTVZDZGDUNGI-UHFFFAOYSA-N 1 0 251.399 2.398 50 30 CEEARO COC(=O)c1ccc(C(=O)C[n+]2cscc2C)cc1 ZINC000253470668 539971816 /nfs/dbraw/zinc/97/18/16/539971816.db2.gz XAJFBFOXHMFWNK-UHFFFAOYSA-N 1 0 276.337 2.014 50 30 CEEARO C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1 ZINC000075110719 363441919 /nfs/dbraw/zinc/44/19/19/363441919.db2.gz DCRROLHLQVPKFE-ABAIWWIYSA-N 1 0 284.363 2.162 50 30 CEEARO CC[NH+](CC)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000000159845 361137276 /nfs/dbraw/zinc/13/72/76/361137276.db2.gz VYLWBNVICNQQLS-UHFFFAOYSA-N 1 0 297.362 2.024 50 30 CEEARO [NH2+]=C(NOC(=O)c1cccs1)c1ccc2c(c1)CCO2 ZINC000004390687 361315158 /nfs/dbraw/zinc/31/51/58/361315158.db2.gz PSSYQYPUOPHYTA-UHFFFAOYSA-N 1 0 288.328 2.160 50 30 CEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C(C)C)cc2)n1 ZINC000012653138 361395239 /nfs/dbraw/zinc/39/52/39/361395239.db2.gz NTQPRJPJZJGSSF-UHFFFAOYSA-N 1 0 285.351 2.260 50 30 CEEARO NC(=[NH2+])Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-] ZINC000024718264 361613195 /nfs/dbraw/zinc/61/31/95/361613195.db2.gz QTRDXLXWXVWEHI-UHFFFAOYSA-N 1 0 272.264 2.292 50 30 CEEARO N#Cc1cccc(C[NH2+]Cc2cccnc2-n2cccn2)c1 ZINC000095350105 364343170 /nfs/dbraw/zinc/34/31/70/364343170.db2.gz DCCVMRJOLNQGQF-UHFFFAOYSA-N 1 0 289.342 2.429 50 30 CEEARO N#Cc1ccc(OCC[NH2+][C@@H]2CCCSC2)cc1 ZINC000097370922 364492602 /nfs/dbraw/zinc/49/26/02/364492602.db2.gz MYIUNGSWGZOFQS-CYBMUJFWSA-N 1 0 262.378 2.422 50 30 CEEARO C[NH+](C)CCNC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000100152296 364540908 /nfs/dbraw/zinc/54/09/08/364540908.db2.gz SQEVQGLBWLAOOO-CQSZACIVSA-N 1 0 258.365 2.168 50 30 CEEARO CCNC(NCc1cc(COC(C)(C)C)on1)=[NH+]CC ZINC000185947050 368891206 /nfs/dbraw/zinc/89/12/06/368891206.db2.gz LZTQMMGJBRQROW-UHFFFAOYSA-N 1 0 282.388 2.065 50 30 CEEARO C[NH+]=C(NCc1cnn(-c2ccc(Cl)cc2)c1)N(C)C ZINC000195533068 370138860 /nfs/dbraw/zinc/13/88/60/370138860.db2.gz LSIINUOYDLAUHX-UHFFFAOYSA-N 1 0 291.786 2.163 50 30 CEEARO C#CCC[N@@H+]1C[C@@H](C(=O)NCCCC)CC[C@@H]1C ZINC000225478056 370298490 /nfs/dbraw/zinc/29/84/90/370298490.db2.gz ZACHGCOGAZWUSQ-KBPBESRZSA-N 1 0 250.386 2.027 50 30 CEEARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000248125666 371163996 /nfs/dbraw/zinc/16/39/96/371163996.db2.gz LMMAZFUBHPTQTN-DLBZAZTESA-N 1 0 297.402 2.451 50 30 CEEARO C=CCn1nnnc1SCc1ccc2[nH]c(C)nc2c1 ZINC000358853355 371248436 /nfs/dbraw/zinc/24/84/36/371248436.db2.gz MHLCNLNMJCGFQH-UHFFFAOYSA-N 1 0 286.364 2.336 50 30 CEEARO C=CCc1cc(CN2CC[NH2+]C[C@@H]2C)ccc1OC ZINC000426493974 377410340 /nfs/dbraw/zinc/41/03/40/377410340.db2.gz GXSPDMMXNPFJRE-ZDUSSCGKSA-N 1 0 260.381 2.217 50 30 CEEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccn1C)[C@H](C)CC ZINC000036098148 394494701 /nfs/dbraw/zinc/49/47/01/394494701.db2.gz BWAGSVSBRHPPKO-ZBFHGGJFSA-N 1 0 280.412 2.189 50 30 CEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1F)[C@@H](C)CC ZINC000036103107 394494721 /nfs/dbraw/zinc/49/47/21/394494721.db2.gz JRPJZNCIFXEOGF-HOCLYGCPSA-N 1 0 293.382 2.437 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1cccc(OC)c1 ZINC000036100251 394494762 /nfs/dbraw/zinc/49/47/62/394494762.db2.gz LOOXCDIPGINVSF-INIZCTEOSA-N 1 0 293.407 2.471 50 30 CEEARO C=CCn1cc(C[NH2+]CCCc2c(C)n[nH]c2C)c(C)n1 ZINC000055090483 394560809 /nfs/dbraw/zinc/56/08/09/394560809.db2.gz ATVJREUZQXIQDD-UHFFFAOYSA-N 1 0 287.411 2.440 50 30 CEEARO C=CC[NH+](CC=C)C[C@@H](O)COCc1ccccc1OC ZINC000058268186 394564609 /nfs/dbraw/zinc/56/46/09/394564609.db2.gz KLHWQRYSCNVLGK-MRXNPFEDSA-N 1 0 291.391 2.247 50 30 CEEARO N#Cc1ccc(CN2CCC[N@@H+](C3CCOCC3)CC2)cc1 ZINC000096414921 394684772 /nfs/dbraw/zinc/68/47/72/394684772.db2.gz HABXVFHRRAQDEZ-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO C=CCc1cc(Cl)ccc1OCCC[NH2+]CCN ZINC000022034397 171350193 /nfs/dbraw/zinc/35/01/93/171350193.db2.gz ZYKASCSYTNRVNG-UHFFFAOYSA-N 1 0 268.788 2.386 50 30 CEEARO CC(C)[NH+]1CCC(N(C)c2ncccc2C#N)CC1 ZINC000058412482 175623987 /nfs/dbraw/zinc/62/39/87/175623987.db2.gz PFWBFILPTCSCML-UHFFFAOYSA-N 1 0 258.369 2.262 50 30 CEEARO N#Cc1ccc(NCC[NH+]2CCC(CO)CC2)cc1Cl ZINC000071894499 176292476 /nfs/dbraw/zinc/29/24/76/176292476.db2.gz KSYZCVDSIFOLHJ-UHFFFAOYSA-N 1 0 293.798 2.328 50 30 CEEARO COc1ccccc1[C@@H](CNC(=[NH2+])N(C)C)OC(C)C ZINC000184649048 295382148 /nfs/dbraw/zinc/38/21/48/295382148.db2.gz CXWZUPFKNTYGPH-CQSZACIVSA-N 1 0 279.384 2.038 50 30 CEEARO O=C(C[N+]1(Cc2ccccc2)CCCC1)N1CCCC1 ZINC000002285067 326796652 /nfs/dbraw/zinc/79/66/52/326796652.db2.gz BOHMAVIXDGSPCQ-UHFFFAOYSA-N 1 0 273.400 2.420 50 30 CEEARO C=CCC(C)(C)C[N@H+]1CCC[C@H](CNC(C)=O)C1 ZINC000067675633 518685461 /nfs/dbraw/zinc/68/54/61/518685461.db2.gz MJIWRESWNGZPBV-CQSZACIVSA-N 1 0 252.402 2.437 50 30 CEEARO C=CCc1cc(OC)ccc1OCCN1CC[NH+](C)CC1 ZINC000020118591 527245457 /nfs/dbraw/zinc/24/54/57/527245457.db2.gz KMNBDKQUCUXUID-UHFFFAOYSA-N 1 0 290.407 2.050 50 30 CEEARO CC1CC[NH+](C[C@@H](O)CNc2ccc(C#N)cc2F)CC1 ZINC000096456205 528250751 /nfs/dbraw/zinc/25/07/51/528250751.db2.gz UJYPUJXZJSLVDL-AWEZNQCLSA-N 1 0 291.370 2.202 50 30 CEEARO C[N@@H+]1CC[C@@H](Oc2cc(C#N)c3ccccc3n2)C1 ZINC000311901234 627713074 /nfs/dbraw/zinc/71/30/74/627713074.db2.gz YDCIOTOFKBXZMS-GFCCVEGCSA-N 1 0 253.305 2.189 50 30 CEEARO CC(=O)O[C@@](C)(C#CC[NH+]1CCCCC1)C(C)C ZINC000004991167 628752853 /nfs/dbraw/zinc/75/28/53/628752853.db2.gz MVSSATPYPPRCCN-HNNXBMFYSA-N 1 0 251.370 2.454 50 30 CEEARO [NH2+]=C(NC[C@@H]1CCOc2ccccc21)N1CCCCC1 ZINC000097012193 632449311 /nfs/dbraw/zinc/44/93/11/632449311.db2.gz YQGUKBXMEMUJFI-ZDUSSCGKSA-N 1 0 273.380 2.353 50 30 CEEARO COC[C@@H](C)NC(NCc1ccccc1F)=[NH+]C1CC1 ZINC000073574831 642379590 /nfs/dbraw/zinc/37/95/90/642379590.db2.gz HERORKCZXSKCJX-LLVKDONJSA-N 1 0 279.359 2.058 50 30 CEEARO CC[NH+]=C(NCCOC)N[C@@H](C)c1ccc(F)cc1F ZINC000078808878 802436592 /nfs/dbraw/zinc/43/65/92/802436592.db2.gz IEERQMQZBWHJTN-JTQLQIEISA-N 1 0 285.338 2.227 50 30 CEEARO Cc1nn(-c2ccccc2)c([NH+]=CN(C)C)c1C=O ZINC000254346833 802593886 /nfs/dbraw/zinc/59/38/86/802593886.db2.gz BMBQSBRWMLAZAC-UHFFFAOYSA-N 1 0 256.309 2.215 50 30 CEEARO C#C[C@H](CCC)N[C@@H](C[NH3+])c1ccc(F)cc1F ZINC000229945053 816665596 /nfs/dbraw/zinc/66/55/96/816665596.db2.gz KLNUWEBRUQENNP-RISCZKNCSA-N 1 0 252.308 2.356 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(C)c2)cc1 ZINC000004170023 230368744 /nfs/dbraw/zinc/36/87/44/230368744.db2.gz SUUFKBYPEXKDLH-UHFFFAOYSA-N 1 0 284.315 2.481 50 30 CEEARO CCNC(NCC1(CCOCC)CCCC1)=[NH+]C ZINC000095975825 185050569 /nfs/dbraw/zinc/05/05/69/185050569.db2.gz YYNCWSVSRFUQSJ-UHFFFAOYSA-N 1 0 255.406 2.158 50 30 CEEARO CCOc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1OC ZINC000097001258 185150264 /nfs/dbraw/zinc/15/02/64/185150264.db2.gz XWHJDNFZKTZHBJ-UHFFFAOYSA-N 1 0 279.384 2.073 50 30 CEEARO C=CCN(Cc1ccc(Cl)s1)C(=O)CC[NH3+] ZINC000037800132 361942782 /nfs/dbraw/zinc/94/27/82/361942782.db2.gz FAJVPTPESMFOPB-UHFFFAOYSA-N 1 0 258.774 2.265 50 30 CEEARO Cc1nn(C)c(C)c1CCCNC(=[NH2+])N1CCCCCC1 ZINC000091537516 344166914 /nfs/dbraw/zinc/16/69/14/344166914.db2.gz YCFTXLXGTWASOQ-UHFFFAOYSA-N 1 0 291.443 2.160 50 30 CEEARO N#Cc1cc(F)ccc1NC[C@H]1C[N@@H+]2CCCC[C@H]2CO1 ZINC000110696660 344270012 /nfs/dbraw/zinc/27/00/12/344270012.db2.gz GHRCOJQVFCKZSB-GJZGRUSLSA-N 1 0 289.354 2.363 50 30 CEEARO CCOc1ccc([C@@H]2C[C@@H]2[NH+]=C(N(C)C)N(C)C)cc1 ZINC000195549123 344521384 /nfs/dbraw/zinc/52/13/84/344521384.db2.gz BXLAQZSEUARMLQ-GJZGRUSLSA-N 1 0 275.396 2.420 50 30 CEEARO COC[C@]1(O)CC[N@H+](Cc2ccc(C#N)cc2)CC1(C)C ZINC000091426619 180151939 /nfs/dbraw/zinc/15/19/39/180151939.db2.gz UWSYNVDRLOBRFM-QGZVFWFLSA-N 1 0 288.391 2.168 50 30 CEEARO CC(C)[NH+]=C(NCCc1cccs1)NC1CC1 ZINC000072283268 363127025 /nfs/dbraw/zinc/12/70/25/363127025.db2.gz DONYWJDLTWTIQK-UHFFFAOYSA-N 1 0 251.399 2.397 50 30 CEEARO CS[C@@H]1CN(c2nc(C)cc(C)c2C#N)C[C@@H]1[NH+](C)C ZINC000271669248 191269700 /nfs/dbraw/zinc/26/97/00/191269700.db2.gz WSGNBUGIDBHSRD-UONOGXRCSA-N 1 0 290.436 2.052 50 30 CEEARO O=C(NCC#CC[NH+]1CCCCC1)c1c(F)cccc1F ZINC000075164755 363447291 /nfs/dbraw/zinc/44/72/91/363447291.db2.gz RFDAMCDFCISGSH-UHFFFAOYSA-N 1 0 292.329 2.184 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)NCC(C)(C)SC)CC1 ZINC000076086966 363518842 /nfs/dbraw/zinc/51/88/42/363518842.db2.gz KERMVCRFDPIYMN-UHFFFAOYSA-N 1 0 299.484 2.468 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H](CO)C[C@H](CO)C2)CC1 ZINC000670453084 540416561 /nfs/dbraw/zinc/41/65/61/540416561.db2.gz DYMXBFMWHXRRNK-IXDOHACOSA-N 1 0 279.424 2.212 50 30 CEEARO COC(=O)c1ccc(C[N+](=O)[C@]2(C)CCCCC2=O)cc1 ZINC000002193638 361230417 /nfs/dbraw/zinc/23/04/17/361230417.db2.gz ICUPXUXWDCITHW-FEEIMYBTSA-N 1 0 289.331 2.304 50 30 CEEARO [NH2+]=C(NOC(=O)c1ccccc1)c1ccc2c(c1)CCO2 ZINC000004390686 361314428 /nfs/dbraw/zinc/31/44/28/361314428.db2.gz LIGNKJYJIXZPGV-UHFFFAOYSA-N 1 0 282.299 2.099 50 30 CEEARO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000004682078 361326787 /nfs/dbraw/zinc/32/67/87/361326787.db2.gz WQGRPPNJKGTOHK-UHFFFAOYSA-N 1 0 284.315 2.481 50 30 CEEARO CCCCO/C=C/C#C[C@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000006310640 361337076 /nfs/dbraw/zinc/33/70/76/361337076.db2.gz MBUQRHNOWHNVIX-UTHBRXQESA-N 1 0 265.397 2.411 50 30 CEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cccs2)cc1 ZINC000018173050 361515063 /nfs/dbraw/zinc/51/50/63/361515063.db2.gz VKKYJIWQTMPXTC-UHFFFAOYSA-N 1 0 290.344 2.428 50 30 CEEARO C[C@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCCCC2)C1 ZINC000022841550 361588213 /nfs/dbraw/zinc/58/82/13/361588213.db2.gz IWRKICJLPKZMSP-AWEZNQCLSA-N 1 0 277.412 2.451 50 30 CEEARO C=CCC[NH2+][C@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000084655997 363818269 /nfs/dbraw/zinc/81/82/69/363818269.db2.gz AMBWJXUKLIETIC-ZDUSSCGKSA-N 1 0 252.745 2.206 50 30 CEEARO CCCCN(CCCC)C(=O)C[n+]1cccc(/C=N/O)c1 ZINC000100478278 364546605 /nfs/dbraw/zinc/54/66/05/364546605.db2.gz RCTGILCVQLZICR-SFQUDFHCSA-O 1 0 292.403 2.211 50 30 CEEARO CN(C)C(=[NH2+])NC[C@H](c1cccc(Cl)c1)N1CCCC1 ZINC000170912673 367447365 /nfs/dbraw/zinc/44/73/65/367447365.db2.gz UHJYGOUEJKNJMA-CQSZACIVSA-N 1 0 294.830 2.353 50 30 CEEARO CCNC(NCc1cccc(Cn2ccnc2)c1)=[NH+]CC ZINC000195529777 370136971 /nfs/dbraw/zinc/13/69/71/370136971.db2.gz UQTCFUYGRHQMPL-UHFFFAOYSA-N 1 0 285.395 2.006 50 30 CEEARO CCNC(NCC1(c2ccccc2)CCOCC1)=[NH+]CC ZINC000195529778 370136996 /nfs/dbraw/zinc/13/69/96/370136996.db2.gz JQJGTKMPIAIDQU-UHFFFAOYSA-N 1 0 289.423 2.310 50 30 CEEARO C[C@@H]1CCC[NH2+][C@@H]1CNC(=O)[C@@H]1CSCCS1 ZINC000328596796 376856257 /nfs/dbraw/zinc/85/62/57/376856257.db2.gz ABLJBANTDMZQNJ-MXWKQRLJSA-N 1 0 274.455 2.180 50 30 CEEARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)CC#N ZINC000521394992 379527687 /nfs/dbraw/zinc/52/76/87/379527687.db2.gz MELAKDZBFQQOAO-UKRRQHHQSA-N 1 0 269.348 2.043 50 30 CEEARO O=C1c2ccccc2C2=C1[N+](=O)[C@H]1CCCC[C@@H]1N2O ZINC000334157333 285023571 /nfs/dbraw/zinc/02/35/71/285023571.db2.gz CABKAWGXYWMQKL-RYUDHWBXSA-N 1 0 271.296 2.346 50 30 CEEARO O=C1c2ccccc2C2=C1[N+](=O)[C@@H]1CCCC[C@@H]1N2O ZINC000334157332 285023447 /nfs/dbraw/zinc/02/34/47/285023447.db2.gz CABKAWGXYWMQKL-NWDGAFQWSA-N 1 0 271.296 2.346 50 30 CEEARO Cn1c(-c2ccc(C#N)cc2)c([N+](=O)[O-])[n+]2ccccc12 ZINC000000387471 394449236 /nfs/dbraw/zinc/44/92/36/394449236.db2.gz CBXYLMUQVRJVAM-UHFFFAOYSA-N 1 0 279.279 2.211 50 30 CEEARO C=CCn1cc(C[NH2+]CCNc2ncccc2C)c(C)n1 ZINC000055307213 394561427 /nfs/dbraw/zinc/56/14/27/394561427.db2.gz NLBULHLZVBLRPP-UHFFFAOYSA-N 1 0 285.395 2.283 50 30 CEEARO CC[C@@H](C)NC(=[NH2+])NCc1ccccc1-n1cccn1 ZINC000058185379 394564659 /nfs/dbraw/zinc/56/46/59/394564659.db2.gz FXZKQWXUFKFWDM-GFCCVEGCSA-N 1 0 271.368 2.075 50 30 CEEARO [NH2+]=C(NCc1ccco1)NCc1ccccc1-n1cccn1 ZINC000058411514 394565670 /nfs/dbraw/zinc/56/56/70/394565670.db2.gz UAIDJQHTMCWVOI-UHFFFAOYSA-N 1 0 295.346 2.070 50 30 CEEARO N#Cc1ccc(OCC[NH2+][C@H]2CCO[C@H]2C2CC2)cc1 ZINC000328588898 394554212 /nfs/dbraw/zinc/55/42/12/394554212.db2.gz YKNMLZVFHWOITD-HOTGVXAUSA-N 1 0 272.348 2.094 50 30 CEEARO N#Cc1ccc(F)c(C[N@@H+](CCCCO)C2CC2)c1 ZINC000096421139 394687278 /nfs/dbraw/zinc/68/72/78/394687278.db2.gz XOJYMTWYIHXLPP-UHFFFAOYSA-N 1 0 262.328 2.434 50 30 CEEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(O)cc1 ZINC000004785557 170017280 /nfs/dbraw/zinc/01/72/80/170017280.db2.gz JHHJNTPRJIKLDL-LWHXSLQUSA-N 1 0 296.417 2.390 50 30 CEEARO C=C(C)CNC(=O)c1ccc([C@@H]2CCC[NH2+]2)s1 ZINC000020997107 171284100 /nfs/dbraw/zinc/28/41/00/171284100.db2.gz WMOLVIOQIMFNEJ-JTQLQIEISA-N 1 0 250.367 2.479 50 30 CEEARO C[C@H]1C[NH+](C(C)(C)CNc2ccc(C#N)cn2)C[C@H](C)O1 ZINC000071890989 176291525 /nfs/dbraw/zinc/29/15/25/176291525.db2.gz UMRTUQALAUMSIF-STQMWFEESA-N 1 0 288.395 2.253 50 30 CEEARO CC[C@H]1CN(c2ccnc(OC)c2C#N)CC[N@@H+]1C(C)C ZINC000077322830 177252344 /nfs/dbraw/zinc/25/23/44/177252344.db2.gz NIPZJBGAOBBIOA-ZDUSSCGKSA-N 1 0 288.395 2.271 50 30 CEEARO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1Cc1ccccc1 ZINC000097099897 329526686 /nfs/dbraw/zinc/52/66/86/329526686.db2.gz COROMMKSYNINAB-JKSUJKDBSA-N 1 0 285.391 2.017 50 30 CEEARO CC(C)c1nnc(CNC(=[NH2+])N2CCC[C@@H](C)C2)s1 ZINC000097227553 500633393 /nfs/dbraw/zinc/63/33/93/500633393.db2.gz PKUAFLJIFMDKEW-SNVBAGLBSA-N 1 0 281.429 2.208 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2)cc1 ZINC000005092819 525942352 /nfs/dbraw/zinc/94/23/52/525942352.db2.gz OYJIVBGQNHGQTJ-UHFFFAOYSA-N 1 0 284.315 2.238 50 30 CEEARO CC(C)(C)C1=CC[N@H+](CCNC(=O)c2cncnc2)CC1 ZINC000329087407 527622339 /nfs/dbraw/zinc/62/23/39/527622339.db2.gz HGUWJRPMAUGVEA-UHFFFAOYSA-N 1 0 288.395 2.459 50 30 CEEARO CNC(NCc1ccc(C)cc1OCC(C)C)=[NH+]C ZINC000097013729 632449089 /nfs/dbraw/zinc/44/90/89/632449089.db2.gz HGFTZRUIWVDZFK-UHFFFAOYSA-N 1 0 263.385 2.325 50 30 CEEARO CCC(CC)(CCC#N)C[N@@H+]1CCO[C@H](CCO)C1 ZINC000032576447 807437142 /nfs/dbraw/zinc/43/71/42/807437142.db2.gz VUUOTIZNDWKZKN-CQSZACIVSA-N 1 0 268.401 2.180 50 30 CEEARO CC[C@H](CC#N)NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1c1ccccc1 ZINC000585089552 813671947 /nfs/dbraw/zinc/67/19/47/813671947.db2.gz WLHSFMFWDWRXFH-BZUAXINKSA-N 1 0 285.391 2.488 50 30 CEEARO C[C@H]1CCC[C@H](CO)[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000096499927 230384506 /nfs/dbraw/zinc/38/45/06/230384506.db2.gz AUBWMVDGHZTKAM-SMDDNHRTSA-N 1 0 262.328 2.433 50 30 CEEARO N#Cc1ccc(OCCC[NH+]2CCC(CO)CC2)cc1 ZINC000034674427 361793027 /nfs/dbraw/zinc/79/30/27/361793027.db2.gz XSFZPDKAIZJGJH-UHFFFAOYSA-N 1 0 274.364 2.031 50 30 CEEARO CCC[N@H+](CCO)Cc1cn2ccccc2c1C#N ZINC000048065642 362245080 /nfs/dbraw/zinc/24/50/80/362245080.db2.gz IGGDAKZDHLIBEO-UHFFFAOYSA-N 1 0 257.337 2.015 50 30 CEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1F)[C@@H](C)CC ZINC000169678000 344481987 /nfs/dbraw/zinc/48/19/87/344481987.db2.gz JRPJZNCIFXEOGF-GOEBONIOSA-N 1 0 293.382 2.437 50 30 CEEARO CNC(NCCCc1nc2ccccc2s1)=[NH+]C ZINC000170610666 344486900 /nfs/dbraw/zinc/48/69/00/344486900.db2.gz JUJBZVBRJXAGRC-UHFFFAOYSA-N 1 0 262.382 2.024 50 30 CEEARO C[NH+]=C(NCCc1ccc(F)c(F)c1)NCc1ccco1 ZINC000188954513 344511385 /nfs/dbraw/zinc/51/13/85/344511385.db2.gz CAEXSAVRHLEOQY-UHFFFAOYSA-N 1 0 293.317 2.466 50 30 CEEARO C=CCN(C)C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000195570917 344522679 /nfs/dbraw/zinc/52/26/79/344522679.db2.gz MIOZHBKOIPVIPH-UHFFFAOYSA-N 1 0 288.395 2.088 50 30 CEEARO Cc1cc(CNC(=[NH2+])Nc2ccc3c(c2)CCC3)no1 ZINC000225546940 344546774 /nfs/dbraw/zinc/54/67/74/344546774.db2.gz RRTIXOGKJZIUMQ-UHFFFAOYSA-N 1 0 270.336 2.399 50 30 CEEARO C[NH+](C)[C@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097145421 185548437 /nfs/dbraw/zinc/54/84/37/185548437.db2.gz GYPABYFEIMHFEU-OLZOCXBDSA-N 1 0 274.324 2.361 50 30 CEEARO C=CC[N@@H+]1CCC[C@@H](c2nnc3n2CCCCC3)C1 ZINC000065588780 362839238 /nfs/dbraw/zinc/83/92/38/362839238.db2.gz VIKPCWIQPRCUBM-CYBMUJFWSA-N 1 0 260.385 2.370 50 30 CEEARO CC(C)CC(=O)Nc1cccc(CNC(=[NH2+])NC(C)C)c1 ZINC000069893296 363012609 /nfs/dbraw/zinc/01/26/09/363012609.db2.gz ADYFKBQAUFUBDJ-UHFFFAOYSA-N 1 0 290.411 2.484 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)[C@@H](C)n1cccn1 ZINC000070018313 363021629 /nfs/dbraw/zinc/02/16/29/363021629.db2.gz IFISYMILGASBKX-ZIAGYGMSSA-N 1 0 284.363 2.373 50 30 CEEARO CCn1nc(C)c(CNC(=[NH2+])NC2CCCCC2)c1C ZINC000071847279 363115846 /nfs/dbraw/zinc/11/58/46/363115846.db2.gz AXTAHMPBARPWHZ-UHFFFAOYSA-N 1 0 277.416 2.257 50 30 CEEARO C[NH+]=C(NCCOc1ccccc1)NC1CCCC1 ZINC000072271938 363123544 /nfs/dbraw/zinc/12/35/44/363123544.db2.gz QWMXVLSSZMWUKT-UHFFFAOYSA-N 1 0 261.369 2.173 50 30 CEEARO Cc1cccc(NC(=[NH2+])NCCOCC(F)(F)F)c1 ZINC000072272434 363124210 /nfs/dbraw/zinc/12/42/10/363124210.db2.gz QYVNYTBXVNINHJ-UHFFFAOYSA-N 1 0 275.274 2.301 50 30 CEEARO N#Cc1cccc(N[C@H]2CCC[N@H+](Cc3ccccn3)C2)n1 ZINC000072428821 363133951 /nfs/dbraw/zinc/13/39/51/363133951.db2.gz CTIWKLZLIAXJCX-INIZCTEOSA-N 1 0 293.374 2.425 50 30 CEEARO C[C@H](NC(=[NH2+])NCc1ccc(Cl)cc1)[C@@H]1CCCO1 ZINC000072668491 363155851 /nfs/dbraw/zinc/15/58/51/363155851.db2.gz APEOOOSWKMCUBV-GWCFXTLKSA-N 1 0 281.787 2.312 50 30 CEEARO N#Cc1ccc(C[NH2+][C@H](CC(N)=O)C2CCCCC2)cc1 ZINC000097037637 283147990 /nfs/dbraw/zinc/14/79/90/283147990.db2.gz RNANWXJEMKLBMB-MRXNPFEDSA-N 1 0 285.391 2.472 50 30 CEEARO C=CC[NH2+]CCOCCOc1ccc(C)cc1[N+](=O)[O-] ZINC000003003455 361261347 /nfs/dbraw/zinc/26/13/47/361261347.db2.gz PLDRRKIEDNGMOB-UHFFFAOYSA-N 1 0 280.324 2.074 50 30 CEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)c(C)c2)n1 ZINC000013549971 361431086 /nfs/dbraw/zinc/43/10/86/361431086.db2.gz YDEXOQPTERWPAQ-UHFFFAOYSA-N 1 0 299.378 2.398 50 30 CEEARO COCC[NH+]1[C@H](C)CN(Cc2cc(C#N)cs2)C[C@H]1C ZINC000093479268 364189679 /nfs/dbraw/zinc/18/96/79/364189679.db2.gz YMMVFMWERHPFES-CHWSQXEVSA-N 1 0 293.436 2.161 50 30 CEEARO CC(C)[C@@H]1C[N@H+](C)CCN1C(=O)Nc1ccc(C#N)cc1 ZINC000095399461 364358291 /nfs/dbraw/zinc/35/82/91/364358291.db2.gz RIYGBBMZTHJZRU-HNNXBMFYSA-N 1 0 286.379 2.362 50 30 CEEARO Cc1[nH]c(CN2CCC[C@]3(CC[N@@H+](C)C3)C2)cc1C#N ZINC000584884851 367175994 /nfs/dbraw/zinc/17/59/94/367175994.db2.gz FNYSSPRGOCLMJH-MRXNPFEDSA-N 1 0 272.396 2.113 50 30 CEEARO C[C@H](CCC#N)C[NH2+]Cc1nncn1-c1ccccc1 ZINC000585117279 367180588 /nfs/dbraw/zinc/18/05/88/367180588.db2.gz XIHGHVSDZZDVBX-CYBMUJFWSA-N 1 0 269.352 2.297 50 30 CEEARO CN(C(=[NH2+])NC[C@H]1CCN(C)c2ccccc21)C1CC1 ZINC000181466575 368459462 /nfs/dbraw/zinc/45/94/62/368459462.db2.gz AHIIFSBZLQDCSO-GFCCVEGCSA-N 1 0 272.396 2.019 50 30 CEEARO COc1ccccc1[C@H](CNC(=[NH2+])N(C)C)OC(C)C ZINC000184649034 368707387 /nfs/dbraw/zinc/70/73/87/368707387.db2.gz CXWZUPFKNTYGPH-AWEZNQCLSA-N 1 0 279.384 2.038 50 30 CEEARO CC(C)[N@@H+]1CCN(Cc2cc(C#CCO)cs2)C[C@H]1C ZINC000215325163 370174366 /nfs/dbraw/zinc/17/43/66/370174366.db2.gz OOCLDDOYTIQNIX-CQSZACIVSA-N 1 0 292.448 2.006 50 30 CEEARO C[S@](=O)c1ccc(CNC(=[NH2+])N2CCCCCC2)cc1 ZINC000195540018 370138159 /nfs/dbraw/zinc/13/81/59/370138159.db2.gz HHWNDYUCKODTFX-FQEVSTJZSA-N 1 0 293.436 2.115 50 30 CEEARO COC(=O)C1(C[NH2+]Cc2ccc(C#N)o2)CCCCC1 ZINC000195560565 370142387 /nfs/dbraw/zinc/14/23/87/370142387.db2.gz GBXJXZHPEBYBCL-UHFFFAOYSA-N 1 0 276.336 2.364 50 30 CEEARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccc(C#N)c1 ZINC000248154409 371165469 /nfs/dbraw/zinc/16/54/69/371165469.db2.gz VDHOYJMAPOLDPW-HZPDHXFCSA-N 1 0 283.375 2.257 50 30 CEEARO C#CCOc1cc(F)ccc1NC(=O)[C@@H]1CC[N@H+](C)[C@H]1C ZINC000252489843 371445700 /nfs/dbraw/zinc/44/57/00/371445700.db2.gz KCBOJHFFEDGXBX-WCQYABFASA-N 1 0 290.338 2.116 50 30 CEEARO COc1ccc(NC(=[NH2+])NCc2cccnc2)cc1 ZINC000252550550 371454648 /nfs/dbraw/zinc/45/46/48/371454648.db2.gz SSCYZAAQKZPPEC-UHFFFAOYSA-N 1 0 256.309 2.017 50 30 CEEARO N#Cc1cccc(C[N@@H+]2C[C@@H](c3ccncc3)[C@H](CO)C2)c1 ZINC000253414470 371517843 /nfs/dbraw/zinc/51/78/43/371517843.db2.gz XOHUHQIVJNIBDI-ROUUACIJSA-N 1 0 293.370 2.161 50 30 CEEARO N#Cc1cnnc(N2CC[NH+](CC3CCCCC3)CC2)c1 ZINC000408523928 375510913 /nfs/dbraw/zinc/51/09/13/375510913.db2.gz ONNOZCRCIDGQKL-UHFFFAOYSA-N 1 0 285.395 2.051 50 30 CEEARO C=CC[N@@H+]1CC[C@@H](CNC(=O)Nc2ccc3c[nH]nc3c2)C1 ZINC000299769469 379131418 /nfs/dbraw/zinc/13/14/18/379131418.db2.gz RQXWPHYOENMWSX-LBPRGKRZSA-N 1 0 299.378 2.192 50 30 CEEARO C=CCC[C@H](CN1CCOCC1)Oc1ccc(Cl)nn1 ZINC000067713943 394580473 /nfs/dbraw/zinc/58/04/73/394580473.db2.gz YMYYPLWNNZJSAY-GFCCVEGCSA-N 1 0 297.786 2.176 50 30 CEEARO Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1 ZINC000001835798 169759043 /nfs/dbraw/zinc/75/90/43/169759043.db2.gz VBTFGIQUKLHKMU-UHFFFAOYSA-N 1 0 280.303 2.272 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)C1CCCCC1 ZINC000007016170 170262142 /nfs/dbraw/zinc/26/21/42/170262142.db2.gz DGVXFOKZWVZPBZ-HNNXBMFYSA-N 1 0 265.401 2.305 50 30 CEEARO C=CC(C)(C)OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012384385 170483416 /nfs/dbraw/zinc/48/34/16/170483416.db2.gz GOIMDFPGYHLXOF-CQSZACIVSA-N 1 0 299.455 2.342 50 30 CEEARO C=CCc1cccc(Cl)c1OCCN1CC[NH2+]CC1 ZINC000020272796 171127228 /nfs/dbraw/zinc/12/72/28/171127228.db2.gz HJFAVYLXGMWIHG-UHFFFAOYSA-N 1 0 280.799 2.353 50 30 CEEARO C[NH+](C)[C@@H](CNC(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000040555013 174330410 /nfs/dbraw/zinc/33/04/10/174330410.db2.gz COHCIYUNWZLFSR-AWEZNQCLSA-N 1 0 272.352 2.020 50 30 CEEARO Cc1nnc(N2CCC[N@@H+](C(C)(C)C)CC2)c(C#N)c1C ZINC000071842689 176274964 /nfs/dbraw/zinc/27/49/64/176274964.db2.gz PIOZSZGESSXGJR-UHFFFAOYSA-N 1 0 287.411 2.276 50 30 CEEARO Cc1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000003132938 260011074 /nfs/dbraw/zinc/01/10/74/260011074.db2.gz TUBFFCUGQDSZSN-UHFFFAOYSA-N 1 0 271.296 2.382 50 30 CEEARO CS[C@@H]1CN(c2nc(C)cc(C)c2C#N)C[C@H]1[NH+](C)C ZINC000271669249 274183341 /nfs/dbraw/zinc/18/33/41/274183341.db2.gz WSGNBUGIDBHSRD-ZIAGYGMSSA-N 1 0 290.436 2.052 50 30 CEEARO C#CCNC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)(C)C ZINC000048894802 275717977 /nfs/dbraw/zinc/71/79/77/275717977.db2.gz CVPWHMZCWMPNIC-HNNXBMFYSA-N 1 0 276.355 2.252 50 30 CEEARO C=CCC[C@@H](O)C[NH+]1CCC2(CC1)OCC(C)(C)CO2 ZINC000095966198 275743320 /nfs/dbraw/zinc/74/33/20/275743320.db2.gz NNONKGVBFAUGBN-CQSZACIVSA-N 1 0 283.412 2.179 50 30 CEEARO COc1ccc2c(c1)c(/[NH+]=C/N(C)C)c(C=O)n2C ZINC000100978970 277994135 /nfs/dbraw/zinc/99/41/35/277994135.db2.gz GQVFHMNVNUYXEO-OQLLNIDSSA-N 1 0 259.309 2.221 50 30 CEEARO Cc1cc(NCC2(C[NH+]3CCCC3)CC2)nc(C)c1C#N ZINC000534655500 328339730 /nfs/dbraw/zinc/33/97/30/328339730.db2.gz RZVVUAXEKAXJBY-UHFFFAOYSA-N 1 0 284.407 2.280 50 30 CEEARO CNC(NCC1(c2cccc(Cl)c2)CC1)=[NH+]C ZINC000252503114 329529134 /nfs/dbraw/zinc/52/91/34/329529134.db2.gz UYODCRSITIBBRH-UHFFFAOYSA-N 1 0 251.761 2.166 50 30 CEEARO C=CCC(C)(C)C[NH+]1CCC(CC(=O)NC)CC1 ZINC000067714714 518685651 /nfs/dbraw/zinc/68/56/51/518685651.db2.gz BPPRGUYWVITZPF-UHFFFAOYSA-N 1 0 252.402 2.437 50 30 CEEARO CCNC(NCc1cn2cc(Cl)ccc2n1)=[NH+]CC ZINC000058112191 520203289 /nfs/dbraw/zinc/20/32/89/520203289.db2.gz HGSYTFXYRPDHFM-UHFFFAOYSA-N 1 0 279.775 2.063 50 30 CEEARO CC[C@H](CO)[N@H+](Cc1c[nH]c(C#N)c1)Cc1cccnc1 ZINC000952868132 815071956 /nfs/dbraw/zinc/07/19/56/815071956.db2.gz ZDNXCDSIWUTQAG-MRXNPFEDSA-N 1 0 284.363 2.054 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@H](CC)[NH+]2CCCC2)N=N1 ZINC000952883775 815077378 /nfs/dbraw/zinc/07/73/78/815077378.db2.gz ZRDKQUANERBOIE-AWEZNQCLSA-N 1 0 290.411 2.333 50 30 CEEARO C#C[C@H](CCC)N[C@]1(C[NH3+])CCO[C@@H](CCC)C1 ZINC000229945345 816665532 /nfs/dbraw/zinc/66/55/32/816665532.db2.gz BITQBQVDHLZOHJ-QLFBSQMISA-N 1 0 252.402 2.055 50 30 CEEARO CN(C(=O)c1ccn2c[nH+]cc2c1)c1ccccc1C#N ZINC000095982219 185053913 /nfs/dbraw/zinc/05/39/13/185053913.db2.gz GTIJPDLFWWTWAC-UHFFFAOYSA-N 1 0 276.299 2.483 50 30 CEEARO COc1ccc(C(=O)/C=C\[n+]2ccc(N(C)C)cc2)cc1 ZINC000033374006 361778441 /nfs/dbraw/zinc/77/84/41/361778441.db2.gz IPFAZAROLBAIMI-RAXLEYEMSA-N 1 0 283.351 2.402 50 30 CEEARO C[NH+]=C(NCc1ccco1)NCc1ccnc(SC)c1 ZINC000170591511 344485021 /nfs/dbraw/zinc/48/50/21/344485021.db2.gz JQYIARSNWFAARX-UHFFFAOYSA-N 1 0 290.392 2.262 50 30 CEEARO C[NH+](C)[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000057881349 362600678 /nfs/dbraw/zinc/60/06/78/362600678.db2.gz UGPDBXHSDMHTKG-CQSZACIVSA-N 1 0 272.352 2.116 50 30 CEEARO C=CC[N@@H+]1CCC[C@H](c2nnc3n2CCCCC3)C1 ZINC000058505887 362632394 /nfs/dbraw/zinc/63/23/94/362632394.db2.gz VIKPCWIQPRCUBM-ZDUSSCGKSA-N 1 0 260.385 2.370 50 30 CEEARO O=C(Cc1ccccc1Cl)NCC#CC[NH+]1CCCC1 ZINC000085470549 179075306 /nfs/dbraw/zinc/07/53/06/179075306.db2.gz HNHLEZYXUTVDBV-UHFFFAOYSA-N 1 0 290.794 2.098 50 30 CEEARO C[N@@H+]1CCC2(C1)CCN(C(=O)c1ccccc1C#N)CC2 ZINC000065496712 362827966 /nfs/dbraw/zinc/82/79/66/362827966.db2.gz LAQZJLNILUBFMU-UHFFFAOYSA-N 1 0 283.375 2.116 50 30 CEEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cc(OC)ccn2)C1 ZINC000092062524 180316652 /nfs/dbraw/zinc/31/66/52/180316652.db2.gz IQHQKHWKOKJKOU-INIZCTEOSA-N 1 0 276.380 2.241 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]Cc2ccc(C#N)cc2F)c1 ZINC000069598987 362984462 /nfs/dbraw/zinc/98/44/62/362984462.db2.gz JCJYYHNLYVLBLA-GFCCVEGCSA-N 1 0 272.327 2.381 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c(F)c1 ZINC000069775542 362998192 /nfs/dbraw/zinc/99/81/92/362998192.db2.gz UADSNAQDDCELAB-CQSZACIVSA-N 1 0 299.353 2.201 50 30 CEEARO COc1nc(C)ccc1CNC(=[NH2+])NCCc1ccccc1 ZINC000072272573 363125287 /nfs/dbraw/zinc/12/52/87/363125287.db2.gz OAXTWCKQDAFYJQ-UHFFFAOYSA-N 1 0 298.390 2.046 50 30 CEEARO C[NH+](C)CC#CCNC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000075164356 363447068 /nfs/dbraw/zinc/44/70/68/363447068.db2.gz ZIUUIXHEUUVJIF-UHFFFAOYSA-N 1 0 299.296 2.392 50 30 CEEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)[N+]1=O ZINC000002449607 361234399 /nfs/dbraw/zinc/23/43/99/361234399.db2.gz RRSPOLKCGHICLF-AWEZNQCLSA-N 1 0 296.754 2.428 50 30 CEEARO O=C1c2ccccc2C(=O)N1CC#CC[NH+]1CCCCCC1 ZINC000003623025 361286730 /nfs/dbraw/zinc/28/67/30/361286730.db2.gz DFLMLAHVRYYRMV-UHFFFAOYSA-N 1 0 296.370 2.162 50 30 CEEARO N#Cc1cccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1 ZINC000011035560 361355331 /nfs/dbraw/zinc/35/53/31/361355331.db2.gz RSZJVQRCBZQWTF-CQSZACIVSA-N 1 0 288.314 2.004 50 30 CEEARO CC(C)(C)NC(=[NH2+])SCc1cc(=O)n2ccccc2n1 ZINC000029500118 361684594 /nfs/dbraw/zinc/68/45/94/361684594.db2.gz UIUKNWMCFPCHTR-UHFFFAOYSA-N 1 0 290.392 2.041 50 30 CEEARO N#Cc1cc(F)ccc1NC[C@H]1C[N@@H+]2CCCC[C@@H]2CO1 ZINC000090145160 364042348 /nfs/dbraw/zinc/04/23/48/364042348.db2.gz GHRCOJQVFCKZSB-CABCVRRESA-N 1 0 289.354 2.363 50 30 CEEARO C=C(Cl)C[N@@H+](C)C1CCN(c2ncccn2)CC1 ZINC000095432238 364374312 /nfs/dbraw/zinc/37/43/12/364374312.db2.gz AAKGETUUESDPEI-UHFFFAOYSA-N 1 0 266.776 2.130 50 30 CEEARO C=CCO[C@H]1CC[N@@H+](Cc2sc(N(C)C)nc2C)C1 ZINC000097108603 364453975 /nfs/dbraw/zinc/45/39/75/364453975.db2.gz UYXXSZNRUWKUOO-LBPRGKRZSA-N 1 0 281.425 2.294 50 30 CEEARO CN(C)C(=[NH+]C[C@@H]1CCOc2ccccc21)N(C)C ZINC000170653841 367392481 /nfs/dbraw/zinc/39/24/81/367392481.db2.gz VEKCIGANELPSOT-LBPRGKRZSA-N 1 0 261.369 2.032 50 30 CEEARO C=C(C)C[N@@H+]1CCN(C[C@@H](O)c2ccccc2)[C@H](C)C1 ZINC000248244509 371171673 /nfs/dbraw/zinc/17/16/73/371171673.db2.gz PWAWAEZYVHJJMG-NVXWUHKLSA-N 1 0 274.408 2.302 50 30 CEEARO C=CCn1c(C[NH3+])nnc1SCc1sc(C)nc1C ZINC000426386271 377401334 /nfs/dbraw/zinc/40/13/34/377401334.db2.gz HHUQKEQHYFLBFS-UHFFFAOYSA-N 1 0 295.437 2.288 50 30 CEEARO C[C@@H](CCN(C)Cc1cc(C#N)ccn1)[NH+]1CCCC1 ZINC000299786637 379140822 /nfs/dbraw/zinc/14/08/22/379140822.db2.gz XIEKBQOHCNOCGG-AWEZNQCLSA-N 1 0 272.396 2.259 50 30 CEEARO COc1ccc(C#N)cc1C[N@@H+]1[C@H](C)CCC[C@H]1CO ZINC000095999295 256882782 /nfs/dbraw/zinc/88/27/82/256882782.db2.gz PEHRUOQLLSPVOD-DOMZBBRYSA-N 1 0 274.364 2.302 50 30 CEEARO C#C[C@@H]([NH2+]Cc1ccc(OCC)cc1)[C@H]1CCCO1 ZINC000241371409 533267304 /nfs/dbraw/zinc/26/73/04/533267304.db2.gz MNHXYLYVECNWJT-HZPDHXFCSA-N 1 0 259.349 2.356 50 30 CEEARO C=CCn1cc(C[N@@H+]2CCC[C@@H](Cn3ccnc3)C2)c(C)n1 ZINC000055393247 394561705 /nfs/dbraw/zinc/56/17/05/394561705.db2.gz TZUHFKCSGYJTNP-MRXNPFEDSA-N 1 0 299.422 2.486 50 30 CEEARO CCCCCCC=C[N+](=O)N[C@@H](COC)[C@H](C)O ZINC000526055768 395274812 /nfs/dbraw/zinc/27/48/12/395274812.db2.gz JYEJKYRGGNHIFS-MZWKFTRPSA-N 1 0 259.370 2.150 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]([C@H](CO)C2CC2)C2CC2)c1 ZINC000449506637 395551836 /nfs/dbraw/zinc/55/18/36/395551836.db2.gz LBWRPEUMMVNCHB-IAGOWNOFSA-N 1 0 270.376 2.445 50 30 CEEARO Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002565418 169809853 /nfs/dbraw/zinc/80/98/53/169809853.db2.gz HVESBBDLYHNQPY-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc(C)cc2)cc1 ZINC000005027194 170057807 /nfs/dbraw/zinc/05/78/07/170057807.db2.gz LICCTFXNCRMFNA-UHFFFAOYSA-N 1 0 284.335 2.342 50 30 CEEARO Cc1ccc2nc(C3C(O)=CN(CC(C)C)C3=[NH2+])[nH]c2c1 ZINC000005182876 170074634 /nfs/dbraw/zinc/07/46/34/170074634.db2.gz GGOKCMCHGBPIKE-UHFFFAOYSA-N 1 0 284.363 2.039 50 30 CEEARO C=C(C)COc1cccc(C(=O)NC[C@@H]2CC[N@@H+](C)C2)c1 ZINC000071278929 176108285 /nfs/dbraw/zinc/10/82/85/176108285.db2.gz BUUIUWLXCIMNNZ-AWEZNQCLSA-N 1 0 288.391 2.323 50 30 CEEARO N#Cc1cccnc1N1CCC([NH2+][C@@H]2CCSC2)CC1 ZINC000534631858 328331880 /nfs/dbraw/zinc/33/18/80/328331880.db2.gz VJQWTEJAXAEYFW-CQSZACIVSA-N 1 0 288.420 2.017 50 30 CEEARO CCNC(NC[C@H](C)c1ncc(C)s1)=[NH+]CC ZINC000195560951 535786751 /nfs/dbraw/zinc/78/67/51/535786751.db2.gz VWJHONCEHCGQJC-VIFPVBQESA-N 1 0 254.403 2.130 50 30 CEEARO C=CC[N@@H+](C)Cc1cccc(C(=O)Nc2cnn(C)c2)c1 ZINC000067920565 518743314 /nfs/dbraw/zinc/74/33/14/518743314.db2.gz OZZWRTRTYFFHAI-UHFFFAOYSA-N 1 0 284.363 2.290 50 30 CEEARO C#CC[NH+]1CCC(Cc2nc(-c3cccc(C)n3)no2)CC1 ZINC000952993489 613132427 /nfs/dbraw/zinc/13/24/27/613132427.db2.gz HUOVKHNKJCLMDN-UHFFFAOYSA-N 1 0 296.374 2.328 50 30 CEEARO C=C[C@@](C)(O)Cc1nc(-c2ccc(C[NH+](C)C)cc2)no1 ZINC000863951438 646858780 /nfs/dbraw/zinc/85/87/80/646858780.db2.gz URBGTUCFBSJNPB-MRXNPFEDSA-N 1 0 287.363 2.278 50 30 CEEARO N#C[C@H]1CC[C@H]([NH2+]Cc2cnc(Br)cn2)C1 ZINC000864086963 646894656 /nfs/dbraw/zinc/89/46/56/646894656.db2.gz MKRLTMZUGIZHJD-IUCAKERBSA-N 1 0 281.157 2.021 50 30 CEEARO C#CCCC1(CCC(=O)NC2CC[NH+](C3CC3)CC2)N=N1 ZINC000952883004 815076424 /nfs/dbraw/zinc/07/64/24/815076424.db2.gz PKOFSBMWVTVLHP-UHFFFAOYSA-N 1 0 288.395 2.085 50 30 CEEARO CC[N@H+](CCCC#C[Si](C)(C)C)CCS(C)(=O)=O ZINC000585116709 813681889 /nfs/dbraw/zinc/68/18/89/813681889.db2.gz GLZMBLSRQHHOMP-UHFFFAOYSA-N 1 0 289.517 2.014 50 30 CEEARO C#C[C@@H](CCC)N[C@@H](C[NH3+])c1ccc(F)c(F)c1 ZINC000229940922 816664439 /nfs/dbraw/zinc/66/44/39/816664439.db2.gz SHYWHMRVCYABPV-FZMZJTMJSA-N 1 0 252.308 2.356 50 30 CEEARO CCN(CC)C(=[NH2+])NCc1cc2c(cc1OC)C[C@H](C)O2 ZINC000097020269 185153020 /nfs/dbraw/zinc/15/30/20/185153020.db2.gz NKXSFKSICCBEJS-NSHDSACASA-N 1 0 291.395 2.175 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1CC(=O)NC1(C#N)CCCCC1 ZINC000040460833 361994155 /nfs/dbraw/zinc/99/41/55/361994155.db2.gz UDLLEHVYSCSKRU-CYBMUJFWSA-N 1 0 263.385 2.203 50 30 CEEARO C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000078897789 343965650 /nfs/dbraw/zinc/96/56/50/343965650.db2.gz YZMRWUDRMPBXKJ-GUYCJALGSA-N 1 0 297.402 2.295 50 30 CEEARO CC(C)(C)[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000049480228 362367314 /nfs/dbraw/zinc/36/73/14/362367314.db2.gz GNTBXNDAAJJKNZ-UHFFFAOYSA-N 1 0 258.369 2.264 50 30 CEEARO Cn1ccnc1C[C@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097377029 344245019 /nfs/dbraw/zinc/24/50/19/344245019.db2.gz ASCXFTAKOXFHAQ-CYBMUJFWSA-N 1 0 284.363 2.339 50 30 CEEARO COc1cc(C#N)ccc1C[N@@H+]1[C@@H](C)CCC[C@H]1CO ZINC000097235660 344244038 /nfs/dbraw/zinc/24/40/38/344244038.db2.gz BDFSSPPEJHODQP-WFASDCNBSA-N 1 0 274.364 2.302 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2nc(C)c(C)s2)CC1 ZINC000050026970 362390158 /nfs/dbraw/zinc/39/01/58/362390158.db2.gz RDOYTPXNSSLJON-UHFFFAOYSA-N 1 0 277.393 2.044 50 30 CEEARO C[C@H]1C[C@H](CCNC(=[NH2+])N2CCCCCC2)CCO1 ZINC000195559392 344522165 /nfs/dbraw/zinc/52/21/65/344522165.db2.gz CKOMUQSZIGCKFK-UONOGXRCSA-N 1 0 267.417 2.382 50 30 CEEARO N#Cc1nccnc1NC[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000584899098 345002475 /nfs/dbraw/zinc/00/24/75/345002475.db2.gz SPVPRSUUUBEMAO-LBPRGKRZSA-N 1 0 271.368 2.025 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]2c2ccncc2)CC1 ZINC000057153612 362572093 /nfs/dbraw/zinc/57/20/93/362572093.db2.gz RAWCJJVPBKTVAM-QGZVFWFLSA-N 1 0 297.402 2.090 50 30 CEEARO CN(C)[C@H](CNC(=[NH2+])NCc1ccco1)c1cccs1 ZINC000058171423 362611251 /nfs/dbraw/zinc/61/12/51/362611251.db2.gz BQDNTTXKSIBORS-GFCCVEGCSA-N 1 0 292.408 2.048 50 30 CEEARO C#CC[N@@H+](C)Cc1ccc(OC(F)F)c(OC)c1 ZINC000058341099 362623133 /nfs/dbraw/zinc/62/31/33/362623133.db2.gz VWXFINIHFVKPQU-UHFFFAOYSA-N 1 0 255.264 2.362 50 30 CEEARO CCOCCC1(CNC(=[NH+]C)N(C)C)CCCC1 ZINC000097229982 185568934 /nfs/dbraw/zinc/56/89/34/185568934.db2.gz DPJUBKWJUSMSIE-UHFFFAOYSA-N 1 0 255.406 2.110 50 30 CEEARO CS[C@@H]1CN(Cc2ccc(C)c(C#N)c2)C[C@@H]1[NH+](C)C ZINC000599337726 346501829 /nfs/dbraw/zinc/50/18/29/346501829.db2.gz GWWBHWVHTVMCRA-JKSUJKDBSA-N 1 0 289.448 2.344 50 30 CEEARO CCCCOc1ccc(CCNC(=[NH2+])NC2CC2)cc1 ZINC000066243504 362857434 /nfs/dbraw/zinc/85/74/34/362857434.db2.gz IBNZPLNJDXXHNK-UHFFFAOYSA-N 1 0 275.396 2.475 50 30 CEEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cccnc1)CC2 ZINC000091440358 180156696 /nfs/dbraw/zinc/15/66/96/180156696.db2.gz GVVXJAPKZGFKBS-UHFFFAOYSA-N 1 0 299.418 2.472 50 30 CEEARO CCC[C@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H]1[NH+](C)C ZINC000091943907 180290068 /nfs/dbraw/zinc/29/00/68/180290068.db2.gz AGIGRGRNOYDZDA-HOTGVXAUSA-N 1 0 285.391 2.361 50 30 CEEARO CC[NH+](CC)CC#CCNC(=O)Nc1ccccc1 ZINC000075164408 363446936 /nfs/dbraw/zinc/44/69/36/363446936.db2.gz COEXLUJQFQWJDH-UHFFFAOYSA-N 1 0 259.353 2.153 50 30 CEEARO Cc1cc(C#N)c(N2CC[N@@H+](C)C(C)(C)C2)nc1C ZINC000670472639 540429581 /nfs/dbraw/zinc/42/95/81/540429581.db2.gz KJIUABCMUDYVCE-UHFFFAOYSA-N 1 0 258.369 2.101 50 30 CEEARO C=CC#CC[N+]1(CC#Cc2ccccc2)CCOCC1 ZINC000002064323 361227388 /nfs/dbraw/zinc/22/73/88/361227388.db2.gz RWSDXSKNIUDLGR-UHFFFAOYSA-N 1 0 266.364 2.075 50 30 aggregator CEEARO CCCCCCCCS(=O)(=O)CCSC(N)=[NH2+] ZINC000002810264 361254359 /nfs/dbraw/zinc/25/43/59/361254359.db2.gz SMJAISZBCJPDQC-UHFFFAOYSA-N 1 0 280.459 2.388 50 30 CEEARO C=CC[NH2+]CCOCCOc1cccc(OCC)c1 ZINC000003003614 361261289 /nfs/dbraw/zinc/26/12/89/361261289.db2.gz NQYZRHBJQNLPQZ-UHFFFAOYSA-N 1 0 265.353 2.256 50 30 CEEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(F)c(C)c2)[N+]1=O ZINC000007813385 361341298 /nfs/dbraw/zinc/34/12/98/361341298.db2.gz UCFOJYOOEAUFNI-HNNXBMFYSA-N 1 0 294.326 2.222 50 30 CEEARO C=CCNC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020058002 361577070 /nfs/dbraw/zinc/57/70/70/361577070.db2.gz JZHWYELPUGPNIS-UHFFFAOYSA-N 1 0 276.355 2.340 50 30 CEEARO C[S@@](=O)c1ccc(CNC(=[NH2+])N2CCCCCC2)cc1 ZINC000195540017 370138754 /nfs/dbraw/zinc/13/87/54/370138754.db2.gz HHWNDYUCKODTFX-HXUWFJFHSA-N 1 0 293.436 2.115 50 30 CEEARO CNC(NCc1ccc(C)cc1OCc1ccco1)=[NH+]C ZINC000195537538 370138890 /nfs/dbraw/zinc/13/88/90/370138890.db2.gz YTXGLJJYHHOHBH-UHFFFAOYSA-N 1 0 287.363 2.462 50 30 CEEARO CCNC(NCc1cc(Cl)cc2c1OCC2)=[NH+]CC ZINC000225580244 370304655 /nfs/dbraw/zinc/30/46/55/370304655.db2.gz CJXZBUSPIMQAIC-UHFFFAOYSA-N 1 0 281.787 2.350 50 30 CEEARO C[C@@H]1CCC[C@@H]([NH2+]CCC(=O)N(C)CCC#N)[C@H]1C ZINC000248549358 371209095 /nfs/dbraw/zinc/20/90/95/371209095.db2.gz HHVYUKXFFUNCPS-HZSPNIEDSA-N 1 0 265.401 2.163 50 30 CEEARO CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]n1cnnc1 ZINC000252623080 371459556 /nfs/dbraw/zinc/45/95/56/371459556.db2.gz OJQDNCSKUPMUTC-YWWLRITRSA-N 1 0 267.336 2.424 50 30 CEEARO N#Cc1ccccc1C[NH+]1CCC2(CC1)C[C@@H](O)CCO2 ZINC000253414186 371517669 /nfs/dbraw/zinc/51/76/69/371517669.db2.gz WRMCDLVADVPXDP-INIZCTEOSA-N 1 0 286.375 2.064 50 30 CEEARO CCN(CC)S(=O)(=O)c1ccc(C)c([NH+]=CN(C)C)c1 ZINC000254850593 371540129 /nfs/dbraw/zinc/54/01/29/371540129.db2.gz FKSVEKPLRFAESL-UHFFFAOYSA-N 1 0 297.424 2.247 50 30 CEEARO COC(=O)[C@]1(C)C[N@H+](Cc2ccc(C#N)cc2F)C[C@H]1C ZINC000282887140 375603662 /nfs/dbraw/zinc/60/36/62/375603662.db2.gz VYXQWESWIXZKNG-BDJLRTHQSA-N 1 0 290.338 2.328 50 30 CEEARO C#CCOc1ccc(C[NH2+][C@@H](C)[C@H]2CCOC2)cc1 ZINC000266143577 190234614 /nfs/dbraw/zinc/23/46/14/190234614.db2.gz HVHUZFPXMBKLIC-ZFWWWQNUSA-N 1 0 259.349 2.213 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2C)cc1 ZINC000004682061 260016050 /nfs/dbraw/zinc/01/60/50/260016050.db2.gz OTTOVYMELOFPNQ-UHFFFAOYSA-N 1 0 284.315 2.481 50 30 CEEARO C=CCC[C@@H](CN1CCOCC1)Oc1ccc(Cl)nn1 ZINC000067713942 394579979 /nfs/dbraw/zinc/57/99/79/394579979.db2.gz YMYYPLWNNZJSAY-LBPRGKRZSA-N 1 0 297.786 2.176 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)N(C)Cc2ccco2)CC1 ZINC000071879957 394590213 /nfs/dbraw/zinc/59/02/13/394590213.db2.gz RIOWLVLOJWTDQO-UHFFFAOYSA-N 1 0 291.395 2.462 50 30 CEEARO C[NH+]=C(NCCc1ccc(OC)cc1)NCc1ccco1 ZINC000075582779 394612649 /nfs/dbraw/zinc/61/26/49/394612649.db2.gz NKQLLOLGIOAECY-UHFFFAOYSA-N 1 0 287.363 2.196 50 30 CEEARO COc1ccc(C(=O)C[n+]2ccccc2C)cc1OC ZINC000004543147 169981649 /nfs/dbraw/zinc/98/16/49/169981649.db2.gz SEUDHJRRCSLIOE-UHFFFAOYSA-N 1 0 272.324 2.183 50 30 CEEARO C[C@H]1CCCC[N@@H+]1CC(=O)Nc1cccc(C#N)c1 ZINC000007486577 170286531 /nfs/dbraw/zinc/28/65/31/170286531.db2.gz MTWAKRFLPHMMHK-LBPRGKRZSA-N 1 0 257.337 2.371 50 30 CEEARO CCC(CC)(CCC#N)C[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000032516012 171731028 /nfs/dbraw/zinc/73/10/28/171731028.db2.gz GZRJQBJPNYDXHT-CYBMUJFWSA-N 1 0 286.441 2.121 50 30 CEEARO N#Cc1cccc(C[NH2+]C2CCC3(CC2)OCCO3)c1 ZINC000037748743 173671152 /nfs/dbraw/zinc/67/11/52/173671152.db2.gz RTAXERNIQATEOW-UHFFFAOYSA-N 1 0 272.348 2.334 50 30 CEEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)[C@H](C)n1cccn1 ZINC000069372100 175825386 /nfs/dbraw/zinc/82/53/86/175825386.db2.gz KZZSZILPBQBAAQ-STQMWFEESA-N 1 0 254.337 2.494 50 30 CEEARO CCN(C[C@H](C)C#N)C(=O)C[N@H+](C)C1CCCCC1 ZINC000076426396 177024220 /nfs/dbraw/zinc/02/42/20/177024220.db2.gz SBIWVLSQUIOHRR-CYBMUJFWSA-N 1 0 265.401 2.259 50 30 CEEARO Cc1ccc(CNC(=[NH2+])N(C)C)c(OCC2CC2)c1 ZINC000087001660 260399993 /nfs/dbraw/zinc/39/99/93/260399993.db2.gz ZSTMVBXPMOSVEV-UHFFFAOYSA-N 1 0 261.369 2.160 50 30 CEEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCCCCC1 ZINC000012421484 277704549 /nfs/dbraw/zinc/70/45/49/277704549.db2.gz TVQBBAJYUGACKD-CABCVRRESA-N 1 0 253.386 2.042 50 30 CEEARO C=CCNc1ccccc1C(=O)NCC[NH+]1CCCC1 ZINC000055042187 518960392 /nfs/dbraw/zinc/96/03/92/518960392.db2.gz XNDVGQZPZUXGLU-UHFFFAOYSA-N 1 0 273.380 2.110 50 30 CEEARO C[N@@H+]1CCCCC[C@@H]1C(=O)NCc1cccc(C#N)c1 ZINC000952962590 616178147 /nfs/dbraw/zinc/17/81/47/616178147.db2.gz GSUFATJSQVVESD-OAHLLOKOSA-N 1 0 271.364 2.049 50 30 CEEARO C=C(C)[C@H]1CC=C(C[NH+](C[C@H](C)O)C[C@H](C)O)CC1 ZINC000008555726 632186951 /nfs/dbraw/zinc/18/69/51/632186951.db2.gz CFRBNFMJILMTSX-DZKIICNBSA-N 1 0 267.413 2.353 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)C2CCCC2)CC1 ZINC000952968018 815091558 /nfs/dbraw/zinc/09/15/58/815091558.db2.gz ACQCJKZKZHHZSR-UHFFFAOYSA-N 1 0 276.424 2.418 50 30 CEEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000095949474 185038932 /nfs/dbraw/zinc/03/89/32/185038932.db2.gz QMKCQVUAQYFHEG-KRWDZBQOSA-N 1 0 297.402 2.296 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccsc1 ZINC000036099461 361827924 /nfs/dbraw/zinc/82/79/24/361827924.db2.gz GSEAYHISURNSSM-HNNXBMFYSA-N 1 0 299.436 2.150 50 30 CEEARO N#Cc1ccc(CN[C@H]2CC[N@@H+]3CCCC[C@H]23)cc1 ZINC000036996595 361879540 /nfs/dbraw/zinc/87/95/40/361879540.db2.gz QPXLAGXKYWXJSM-JKSUJKDBSA-N 1 0 255.365 2.275 50 30 CEEARO C#CCOc1ccccc1C[NH2+]Cc1ccc(N(C)C)nc1 ZINC000042227579 362071873 /nfs/dbraw/zinc/07/18/73/362071873.db2.gz CGKRTLZMQFYDMN-UHFFFAOYSA-N 1 0 295.386 2.449 50 30 CEEARO C[C@](C#N)(NC(=O)C[NH2+][C@H]1CCCCC1(C)C)C1CC1 ZINC000097099844 344242587 /nfs/dbraw/zinc/24/25/87/344242587.db2.gz IGKZGQPBRXEFPR-XJKSGUPXSA-N 1 0 277.412 2.353 50 30 CEEARO CC[NH+]=C(NCC(C)(C)CC1CCOCC1)N(C)C ZINC000170590946 344485102 /nfs/dbraw/zinc/48/51/02/344485102.db2.gz ABKKYXXZBYLTCA-UHFFFAOYSA-N 1 0 269.433 2.356 50 30 CEEARO CCOc1ccc([C@H]2C[C@H]2[NH+]=C(N(C)C)N(C)C)cc1 ZINC000195549129 344521373 /nfs/dbraw/zinc/52/13/73/344521373.db2.gz BXLAQZSEUARMLQ-HUUCEWRRSA-N 1 0 275.396 2.420 50 30 CEEARO CCOc1cc(Cl)ccc1CNC(NC)=[NH+]C ZINC000225498511 344545806 /nfs/dbraw/zinc/54/58/06/344545806.db2.gz YGPFDQSHNSFTTQ-UHFFFAOYSA-N 1 0 255.749 2.034 50 30 CEEARO C[C@@H](Cn1cccn1)[NH2+]Cc1cn2ccccc2c1C#N ZINC000069413726 362965405 /nfs/dbraw/zinc/96/54/05/362965405.db2.gz VDDLCLGEOVLYNP-ZDUSSCGKSA-N 1 0 279.347 2.186 50 30 CEEARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1 ZINC000069587580 362983148 /nfs/dbraw/zinc/98/31/48/362983148.db2.gz VDHOYJMAPOLDPW-CVEARBPZSA-N 1 0 283.375 2.257 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccc(C#N)cc1)[C@H](C)n1cccn1 ZINC000069899287 363011569 /nfs/dbraw/zinc/01/15/69/363011569.db2.gz PUSWPPMAJGZZBJ-KGLIPLIRSA-N 1 0 284.363 2.373 50 30 CEEARO CCCNC(NCC1(c2ccccc2)CCOCC1)=[NH+]C ZINC000072283476 363126999 /nfs/dbraw/zinc/12/69/99/363126999.db2.gz YGRIUBCHYFJHLW-UHFFFAOYSA-N 1 0 289.423 2.310 50 30 CEEARO C=CCn1cc(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)c(C)n1 ZINC000670474316 540430583 /nfs/dbraw/zinc/43/05/83/540430583.db2.gz JMJRVAXKIOLFSC-AWEZNQCLSA-N 1 0 285.395 2.480 50 30 CEEARO Cc1nn(-c2ccccc2)cc1C[NH+]=C(N(C)C)N(C)C ZINC000180278571 189248759 /nfs/dbraw/zinc/24/87/59/189248759.db2.gz OQRFZEJEFIVAJM-UHFFFAOYSA-N 1 0 285.395 2.160 50 30 CEEARO COCc1cc(C)nc(SCC[NH+](C)C)c1C#N ZINC000000141135 361134957 /nfs/dbraw/zinc/13/49/57/361134957.db2.gz SZPLXBVPCANRNR-UHFFFAOYSA-N 1 0 265.382 2.062 50 30 CEEARO C=CC[NH2+]CC(=O)Nc1sc(C)c(C)c1C(=O)OCC ZINC000001930795 361225004 /nfs/dbraw/zinc/22/50/04/361225004.db2.gz JEIVGNNVHBUWFX-UHFFFAOYSA-N 1 0 296.392 2.256 50 30 CEEARO C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCCCC1 ZINC000003536911 361283822 /nfs/dbraw/zinc/28/38/22/361283822.db2.gz JDRMCNIYSJSTQO-GFCCVEGCSA-N 1 0 257.337 2.371 50 30 CEEARO CC(C)[C@H]([NH2+]CC(=O)NCCC#N)c1ccccc1 ZINC000027369167 361652111 /nfs/dbraw/zinc/65/21/11/361652111.db2.gz ARIPWRSDOOABHV-HNNXBMFYSA-N 1 0 259.353 2.003 50 30 CEEARO C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1Nc1nccnc1C#N ZINC000239760921 370776883 /nfs/dbraw/zinc/77/68/83/370776883.db2.gz CIKJWMUBQJUBBB-CZUORRHYSA-N 1 0 293.374 2.281 50 30 CEEARO C[N@H+](CCCOc1cccc(C#N)c1)Cc1cnccn1 ZINC000095418525 364368774 /nfs/dbraw/zinc/36/87/74/364368774.db2.gz XYTAJMFFOAWVLW-UHFFFAOYSA-N 1 0 282.347 2.249 50 30 CEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)[C@H]1CCCO1 ZINC000097111534 364454707 /nfs/dbraw/zinc/45/47/07/364454707.db2.gz MPDGKIXQPHIBTH-SWLSCSKDSA-N 1 0 260.337 2.094 50 30 CEEARO C#CCOc1ccc([C@H](C)[NH2+]CCc2cncn2C)cc1 ZINC000097164425 364471355 /nfs/dbraw/zinc/47/13/55/364471355.db2.gz YGJGFNFKSKZTBY-AWEZNQCLSA-N 1 0 283.375 2.325 50 30 CEEARO C[C@@H](CCC#N)C[NH2+]Cc1nncn1-c1ccccc1 ZINC000585117280 367180653 /nfs/dbraw/zinc/18/06/53/367180653.db2.gz XIHGHVSDZZDVBX-ZDUSSCGKSA-N 1 0 269.352 2.297 50 30 CEEARO CN(C)C(=[NH2+])NC[C@@H](c1cccc(Cl)c1)N1CCCC1 ZINC000170912671 367447284 /nfs/dbraw/zinc/44/72/84/367447284.db2.gz UHJYGOUEJKNJMA-AWEZNQCLSA-N 1 0 294.830 2.353 50 30 CEEARO C=CCn1cc(CN2CC[N@@H+](C(C)C)[C@@H](C)C2)c(C)n1 ZINC000216500969 370188601 /nfs/dbraw/zinc/18/86/01/370188601.db2.gz XPMCEEPKJBWQSH-AWEZNQCLSA-N 1 0 276.428 2.292 50 30 CEEARO N#Cc1cccc(CN2CCCO[C@H](C[NH+]3CCCC3)C2)c1 ZINC000216509182 370189251 /nfs/dbraw/zinc/18/92/51/370189251.db2.gz MNOOVTWLKMJGHM-GOSISDBHSA-N 1 0 299.418 2.245 50 30 CEEARO CC(C)[N@@H+]1C[C@H](C)[C@H](NC(=O)c2cccc(CC#N)c2)C1 ZINC000247323507 371094277 /nfs/dbraw/zinc/09/42/77/371094277.db2.gz MNZPXLOYWKZGPQ-XJKSGUPXSA-N 1 0 285.391 2.211 50 30 CEEARO C(=[NH+]N1CCCCC1)c1ccc(N2CCOCC2)cc1 ZINC000254709009 371539197 /nfs/dbraw/zinc/53/91/97/371539197.db2.gz YRRGBEVFAUYHNY-UHFFFAOYSA-N 1 0 273.380 2.343 50 30 CEEARO C#CC[N@@H+](Cc1cn(C)nc1-c1cccnc1)C1CC1 ZINC000274140929 373824349 /nfs/dbraw/zinc/82/43/49/373824349.db2.gz QXFGOGMVRADYGX-UHFFFAOYSA-N 1 0 266.348 2.080 50 30 CEEARO C[NH+]1CCC(Nc2cc(Br)cnc2C#N)CC1 ZINC000408514930 375505022 /nfs/dbraw/zinc/50/50/22/375505022.db2.gz YUJKJGSYYIHKTJ-UHFFFAOYSA-N 1 0 295.184 2.222 50 30 CEEARO C=CCC[NH+]1CCC(NC(=O)c2ccn(C(C)C)n2)CC1 ZINC000408516522 375506729 /nfs/dbraw/zinc/50/67/29/375506729.db2.gz BQMAZAPUPONPMC-UHFFFAOYSA-N 1 0 290.411 2.234 50 30 CEEARO C=CC[N@@H+]1CC[C@H](CNC(=O)Nc2ccc3c[nH]nc3c2)C1 ZINC000299769465 379131266 /nfs/dbraw/zinc/13/12/66/379131266.db2.gz RQXWPHYOENMWSX-GFCCVEGCSA-N 1 0 299.378 2.192 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1ccc(C)o1 ZINC000036097902 394494268 /nfs/dbraw/zinc/49/42/68/394494268.db2.gz VTNYPZJSBTWHQM-CQSZACIVSA-N 1 0 267.369 2.364 50 30 CEEARO CCCC[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000032830911 400107935 /nfs/dbraw/zinc/10/79/35/400107935.db2.gz SLWOKNPPPKZMTP-UHFFFAOYSA-N 1 0 251.374 2.061 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@@H](C)C(C)(C)C ZINC000045823176 400160573 /nfs/dbraw/zinc/16/05/73/400160573.db2.gz JMSRYBDPVXSGFC-SWLSCSKDSA-N 1 0 267.417 2.407 50 30 CEEARO CCOC(=O)[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000008730516 170350563 /nfs/dbraw/zinc/35/05/63/170350563.db2.gz NZFOYEOTOJYWEA-HNNXBMFYSA-N 1 0 272.348 2.333 50 30 CEEARO CCC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C#N ZINC000033852261 171822372 /nfs/dbraw/zinc/82/23/72/171822372.db2.gz MMKLQZPUMDLVHF-ZDUSSCGKSA-N 1 0 262.353 2.076 50 30 in-man CEEARO [NH2+]=C(NCCc1cnc(C2CC2)nc1)N1CCCCCC1 ZINC000097229774 501033043 /nfs/dbraw/zinc/03/30/43/501033043.db2.gz DKCPWTFJIGIIJF-UHFFFAOYSA-N 1 0 287.411 2.087 50 30 CEEARO C=CCOc1ccc(Cl)cc1CN1CCO[C@H](C[NH3+])C1 ZINC000067804363 519036313 /nfs/dbraw/zinc/03/63/13/519036313.db2.gz IXGSZGRARPOJBA-CQSZACIVSA-N 1 0 296.798 2.064 50 30 CEEARO C=CCn1cc(C[NH2+][C@@H]2CCC[C@@H]2COC)c(C)n1 ZINC000055343606 519283459 /nfs/dbraw/zinc/28/34/59/519283459.db2.gz LXNHMALBBWPQIU-UKRRQHHQSA-N 1 0 263.385 2.282 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@@H](C)C[NH+]2CCCC2)N=N1 ZINC000952879918 815073809 /nfs/dbraw/zinc/07/38/09/815073809.db2.gz AQDBYQSXFATZJP-CQSZACIVSA-N 1 0 290.411 2.190 50 30 CEEARO C[N@H+](Cc1cc(C#CCO)cs1)[C@@H]1CCOC(C)(C)C1 ZINC000828644272 810832160 /nfs/dbraw/zinc/83/21/60/810832160.db2.gz KYAQNJXSJPDPJB-CQSZACIVSA-N 1 0 293.432 2.481 50 30 CEEARO C=C(C)C[C@@H](C)C(=O)N1CCC(CO)([NH2+]CC(C)C)CC1 ZINC000585128052 813692872 /nfs/dbraw/zinc/69/28/72/813692872.db2.gz QOORWPLLHJUIKV-OAHLLOKOSA-N 1 0 296.455 2.188 50 30 CEEARO N#C[C@@H](COC(=O)c1ccn2c[nH+]cc2c1)Cc1ccco1 ZINC000097034292 230386454 /nfs/dbraw/zinc/38/64/54/230386454.db2.gz GVCFMYSDAVLWQN-LBPRGKRZSA-N 1 0 295.298 2.467 50 30 CEEARO C=CCN1CCC([NH2+][C@H]2C[C@@H](OCC)C2(C)C)CC1 ZINC000095987887 185057157 /nfs/dbraw/zinc/05/71/57/185057157.db2.gz FMDJZRGKMDSRMV-LSDHHAIUSA-N 1 0 266.429 2.430 50 30 CEEARO N#Cc1cc(C[NH2+][C@H]2CCCC[C@@H]2CO)ccc1F ZINC000125346223 187180434 /nfs/dbraw/zinc/18/04/34/187180434.db2.gz BIQMCOHWEDKXMK-DOMZBBRYSA-N 1 0 262.328 2.338 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccsc1 ZINC000036099463 361828430 /nfs/dbraw/zinc/82/84/30/361828430.db2.gz GSEAYHISURNSSM-OAHLLOKOSA-N 1 0 299.436 2.150 50 30 CEEARO C[C@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000076057900 343877906 /nfs/dbraw/zinc/87/79/06/343877906.db2.gz ZOFDVPJOQOXVQG-SUMWQHHRSA-N 1 0 297.402 2.295 50 30 CEEARO C#CC[N@@H+](CCc1ccncc1)Cc1cccc(C)n1 ZINC000076089770 343879666 /nfs/dbraw/zinc/87/96/66/343879666.db2.gz NVNCFAAKADARGC-UHFFFAOYSA-N 1 0 265.360 2.463 50 30 CEEARO N#C[C@@H]1CC[C@@H](OC(=O)c2ccn3c[nH+]cc3c2)C1 ZINC000097231077 344244195 /nfs/dbraw/zinc/24/41/95/344244195.db2.gz UANNTSJJWBFCPA-ZWNOBZJWSA-N 1 0 255.277 2.183 50 30 CEEARO C#C[C@H](CCC)[NH2+]C1CCN(C(=O)c2ccoc2)CC1 ZINC000170091564 344484747 /nfs/dbraw/zinc/48/47/47/344484747.db2.gz SILQRECQLMGUET-CQSZACIVSA-N 1 0 274.364 2.276 50 30 CEEARO C[NH+]1CCN(Cc2cc(C#N)cc(C(F)(F)F)c2)CC1 ZINC000221941674 344540167 /nfs/dbraw/zinc/54/01/67/344540167.db2.gz HLQWEAWXICOFJA-UHFFFAOYSA-N 1 0 283.297 2.324 50 30 CEEARO C[N@@H+]1CC[C@@H]2CCN(Cc3cc(F)ccc3C#N)[C@@H]2C1 ZINC000241720816 344609418 /nfs/dbraw/zinc/60/94/18/344609418.db2.gz QSMONDUQGFNHNU-MLGOLLRUSA-N 1 0 273.355 2.223 50 30 CEEARO CCNC(=[NH2+])N(C)Cc1ccccc1Br ZINC000052038716 362462179 /nfs/dbraw/zinc/46/21/79/362462179.db2.gz WXRUTEHFRVDXPZ-UHFFFAOYSA-N 1 0 270.174 2.216 50 30 CEEARO N#Cc1csc(C[N@@H+]2CCC[C@@H]2Cn2cccn2)c1 ZINC000611269767 347761064 /nfs/dbraw/zinc/76/10/64/347761064.db2.gz HWUZELXOGSGVJY-CYBMUJFWSA-N 1 0 272.377 2.481 50 30 CEEARO Cc1nc(N2C[C@H]([NH3+])[C@@H](C(C)C)C2)c(C#N)c(C)c1C ZINC000091391350 180144928 /nfs/dbraw/zinc/14/49/28/180144928.db2.gz SUWCXHUVJXDDJW-CABCVRRESA-N 1 0 272.396 2.298 50 30 CEEARO Cc1nc(C)n(C[C@@H]2CCCC[N@@H+]2CCCC#N)n1 ZINC000070020956 363022054 /nfs/dbraw/zinc/02/20/54/363022054.db2.gz RHUFWOGHZXQZHD-AWEZNQCLSA-N 1 0 261.373 2.053 50 30 CEEARO [NH2+]=C(NCCCc1nc2ccccc2[nH]1)NCc1ccco1 ZINC000072280371 363124909 /nfs/dbraw/zinc/12/49/09/363124909.db2.gz QIRIWKPRRNISGL-UHFFFAOYSA-N 1 0 297.362 2.193 50 30 CEEARO CC[NH+]=C(NCCn1cccc1)NCc1nc(C)cs1 ZINC000153190712 188069713 /nfs/dbraw/zinc/06/97/13/188069713.db2.gz SZOZZJNKCYGWEO-UHFFFAOYSA-N 1 0 291.424 2.008 50 30 CEEARO C[NH+](C)CC#CCNC(=O)c1ccc2ccccc2c1 ZINC000075164300 363447325 /nfs/dbraw/zinc/44/73/25/363447325.db2.gz WVUHQLWGAZSFKU-UHFFFAOYSA-N 1 0 266.344 2.135 50 30 CEEARO Cn1cc[n+](CC(=O)c2ccc(Br)s2)c1 ZINC000001835111 361223121 /nfs/dbraw/zinc/22/31/21/361223121.db2.gz VOGBPZNQMWTBDF-UHFFFAOYSA-N 1 0 286.174 2.020 50 30 CEEARO Cc1cc(C)c[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000001955987 361225106 /nfs/dbraw/zinc/22/51/06/361225106.db2.gz BBEZBXPHKAOIJD-UHFFFAOYSA-N 1 0 271.296 2.382 50 30 CEEARO C#Cc1ccc(C[N@H+]2CC[C@]3(C2)CCCN(C)C3=O)cc1 ZINC000011953730 361370067 /nfs/dbraw/zinc/37/00/67/361370067.db2.gz NZJBERRAEPKUDU-SFHVURJKSA-N 1 0 282.387 2.112 50 30 CEEARO N#Cc1nc(/C=C/c2ccccc2)oc1N1CC[NH2+]CC1 ZINC000021799481 361584529 /nfs/dbraw/zinc/58/45/29/361584529.db2.gz KEPICUKMYIGNBT-VOTSOKGWSA-N 1 0 280.331 2.126 50 30 CEEARO C=CC[NH+]1CCC(Nc2nc(CC)ns2)CC1 ZINC000089295686 363954864 /nfs/dbraw/zinc/95/48/64/363954864.db2.gz INFFQLZRQJSSHH-UHFFFAOYSA-N 1 0 252.387 2.163 50 30 CEEARO N#Cc1cc(F)ccc1NC[C@@H]1C[N@@H+]2CCCC[C@@H]2CO1 ZINC000090145152 364042330 /nfs/dbraw/zinc/04/23/30/364042330.db2.gz GHRCOJQVFCKZSB-HUUCEWRRSA-N 1 0 289.354 2.363 50 30 CEEARO CC1([C@H]2CCC[N@H+](Cc3ccc(C#N)o3)C2)OCCO1 ZINC000097108687 364454156 /nfs/dbraw/zinc/45/41/56/364454156.db2.gz WQQVFGJVBJTXSA-LBPRGKRZSA-N 1 0 276.336 2.126 50 30 CEEARO N#Cc1ccc(NC(=O)N[C@@H]2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000242284660 370786460 /nfs/dbraw/zinc/78/64/60/370786460.db2.gz YIRHHZSJHNXRFU-CABCVRRESA-N 1 0 284.363 2.307 50 30 CEEARO CNC(NCc1cccc(C)c1Br)=[NH+]C ZINC000225544759 370302619 /nfs/dbraw/zinc/30/26/19/370302619.db2.gz BOFJHIODYNRHIW-UHFFFAOYSA-N 1 0 270.174 2.052 50 30 CEEARO C[C@H](OC[C@@H]1CCCCO1)C(=O)NC[C@@H]1[NH2+]CCC[C@H]1C ZINC000328597243 376856685 /nfs/dbraw/zinc/85/66/85/376856685.db2.gz GEVSSWVQKSDKBC-QPSCCSFWSA-N 1 0 298.427 2.305 50 30 CEEARO C=CCn1c(SCC2CC2)nnc1C1CC[NH2+]CC1 ZINC000426533658 377415116 /nfs/dbraw/zinc/41/51/16/377415116.db2.gz CDCUEHHTUPWJIN-UHFFFAOYSA-N 1 0 278.425 2.433 50 30 CEEARO C#CCOc1ccc(C[NH2+][C@@H](C)[C@@H]2CCOC2)cc1 ZINC000266143571 190234379 /nfs/dbraw/zinc/23/43/79/190234379.db2.gz HVHUZFPXMBKLIC-DZGCQCFKSA-N 1 0 259.349 2.213 50 30 CEEARO CCc1nc(NCC[NH3+])c(C#N)c2c1CSC(C)(C)C2 ZINC000004843884 394456671 /nfs/dbraw/zinc/45/66/71/394456671.db2.gz BFHVLWAFTCTCRH-UHFFFAOYSA-N 1 0 290.436 2.454 50 30 CEEARO C=CCC(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067674102 394580402 /nfs/dbraw/zinc/58/04/02/394580402.db2.gz FEHQJWWBZMWXTC-HNNXBMFYSA-N 1 0 297.402 2.463 50 30 CEEARO NC(=[NH2+])NN=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000005675954 170127008 /nfs/dbraw/zinc/12/70/08/170127008.db2.gz AWCCEPPXRGURJT-FRKPEAEDSA-N 1 0 262.700 2.417 50 30 CEEARO COc1ccccc1/C=C\C=[NH+]\n1c(C)nnc1C ZINC000005712692 170132378 /nfs/dbraw/zinc/13/23/78/170132378.db2.gz LXQFYNXTJMCJFF-FGYNHCNGSA-N 1 0 256.309 2.451 50 30 CEEARO C=CCOc1c(Cl)cc(C[NH2+]C[C@@H](C)O)cc1OC ZINC000006455682 170202304 /nfs/dbraw/zinc/20/23/04/170202304.db2.gz QZCKEZIYMIKTNY-SNVBAGLBSA-N 1 0 285.771 2.384 50 30 CEEARO C=CCc1cc(C[NH2+]C[C@@H](C)O)cc(OC)c1OCC ZINC000035287277 172104924 /nfs/dbraw/zinc/10/49/24/172104924.db2.gz PFSHMVKISORROQ-GFCCVEGCSA-N 1 0 279.380 2.293 50 30 CEEARO Cc1c(C[NH2+]C[C@H]2COc3ccccc3O2)cc(C#N)n1C ZINC000039979593 174180901 /nfs/dbraw/zinc/18/09/01/174180901.db2.gz YWHXAECFFMSUMP-HNNXBMFYSA-N 1 0 297.358 2.135 50 30 CEEARO N#Cc1ccsc1N1CC[C@H]([N@@H+]2C[C@H]3CCC[C@@H]32)C1=O ZINC000170036620 414834690 /nfs/dbraw/zinc/83/46/90/414834690.db2.gz YPCQTNUYANEKDN-AGIUHOORSA-N 1 0 287.388 2.209 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC[C@H]2Cn2cccn2)c1 ZINC000071875455 176285159 /nfs/dbraw/zinc/28/51/59/176285159.db2.gz QODMQIGEZMRFSF-INIZCTEOSA-N 1 0 266.348 2.419 50 30 CEEARO C=CCOc1ccccc1C[N@H+]1CCC[C@H](CO)C1 ZINC000023281540 266023255 /nfs/dbraw/zinc/02/32/55/266023255.db2.gz IEOUHFBHINWVHP-AWEZNQCLSA-N 1 0 261.365 2.456 50 30 CEEARO CC1(C)C(c2ccco2)[N+](=O)[C@@]2(CCCCCC2=O)N1O ZINC000005059209 280889451 /nfs/dbraw/zinc/88/94/51/280889451.db2.gz MELIWVKZDNMMAW-HNNXBMFYSA-N 1 0 292.335 2.292 50 30 CEEARO N#CCNC(=O)C[NH2+][C@@H]1CCCC[C@@H]1Cc1ccccc1 ZINC000097099900 329526653 /nfs/dbraw/zinc/52/66/53/329526653.db2.gz COROMMKSYNINAB-HZPDHXFCSA-N 1 0 285.391 2.017 50 30 CEEARO CCNC(NCc1cnn(Cc2ccccc2)c1)=[NH+]CC ZINC000170610592 528802658 /nfs/dbraw/zinc/80/26/58/528802658.db2.gz CASKSNGCDDNEJC-UHFFFAOYSA-N 1 0 285.395 2.006 50 30 CEEARO C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCOC1 ZINC000823709213 810626217 /nfs/dbraw/zinc/62/62/17/810626217.db2.gz JOATVAJZCVQZNW-CYBMUJFWSA-N 1 0 293.432 2.339 50 30 CEEARO COc1ccc2[nH]cc(CC[NH2+]CCS)c2c1 ZINC000005332453 812463987 /nfs/dbraw/zinc/46/39/87/812463987.db2.gz SOMWMQIXFLJIHQ-UHFFFAOYSA-N 1 0 250.367 2.238 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)CCc2ccccc2)cc1 ZINC000018251033 230372020 /nfs/dbraw/zinc/37/20/20/230372020.db2.gz OMBPNTWRJCXSSD-UHFFFAOYSA-N 1 0 298.342 2.492 50 30 CEEARO C[C@@H](OC(=O)c1ccn2c[nH+]cc2c1)C(C)(C)C#N ZINC000097034361 185157243 /nfs/dbraw/zinc/15/72/43/185157243.db2.gz INISOTUAYBOBMK-SNVBAGLBSA-N 1 0 257.293 2.429 50 30 CEEARO Cc1nnc(NCC[NH+]2CCC(C)CC2)c(C#N)c1C ZINC000048559927 362285082 /nfs/dbraw/zinc/28/50/82/362285082.db2.gz JVWZBLVREXGHMR-UHFFFAOYSA-N 1 0 273.384 2.109 50 30 CEEARO CCCCSCCC(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000078869027 343965334 /nfs/dbraw/zinc/96/53/34/343965334.db2.gz GWBZAWRMMJNNSD-UHFFFAOYSA-N 1 0 283.441 2.014 50 30 CEEARO C[C@@H]1CCC[C@@]1(C#N)NC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000253369628 344644572 /nfs/dbraw/zinc/64/45/72/344644572.db2.gz FWAZMCJEQQEGFK-INWMFGNUSA-N 1 0 275.396 2.059 50 30 CEEARO Cc1c[nH+]c(C)n1[C@@H]1CCN(C(=O)c2cccc(C#N)c2)C1 ZINC000409421086 344887846 /nfs/dbraw/zinc/88/78/46/344887846.db2.gz GFPFDLILKQVZFQ-MRXNPFEDSA-N 1 0 294.358 2.459 50 30 CEEARO Cc1nnc2n1CC[C@@H]([N@H+](C)Cc1cccc(C#N)c1)CC2 ZINC000409421255 344888084 /nfs/dbraw/zinc/88/80/84/344888084.db2.gz RQXWKTCNDDDGSW-INIZCTEOSA-N 1 0 295.390 2.295 50 30 CEEARO C#CCOc1ccccc1CN1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000065467829 362825777 /nfs/dbraw/zinc/82/57/77/362825777.db2.gz NHVWQFQHOVWVQR-CVEARBPZSA-N 1 0 270.376 2.025 50 30 CEEARO CCC#CC[N@@H+]1CCC=C(CN(C(C)=O)C2CC2)C1 ZINC000065426140 362820870 /nfs/dbraw/zinc/82/08/70/362820870.db2.gz QGVIMKBYWJNNEP-UHFFFAOYSA-N 1 0 260.381 2.043 50 30 CEEARO C=CC[C@]1(CO)CCC[N@H+](Cc2cc(C3CC3)n[nH]2)C1 ZINC000091445287 180156939 /nfs/dbraw/zinc/15/69/39/180156939.db2.gz YGEPYDLFHFBCBM-INIZCTEOSA-N 1 0 275.396 2.438 50 30 CEEARO COCC[C@]1(O)CC[N@H+](Cc2cccc(C#N)c2)C[C@H]1C ZINC000091493781 180171499 /nfs/dbraw/zinc/17/14/99/180171499.db2.gz BRIUTZRVODFLEH-RHSMWYFYSA-N 1 0 288.391 2.168 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]Cc2cc(C#N)ccc2F)c1 ZINC000069528297 362977262 /nfs/dbraw/zinc/97/72/62/362977262.db2.gz SJLAVTSXCHBQPB-GFCCVEGCSA-N 1 0 272.327 2.381 50 30 CEEARO N#Cc1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000069535432 362978603 /nfs/dbraw/zinc/97/86/03/362978603.db2.gz RAMBGYOXPGXTIJ-UHFFFAOYSA-N 1 0 292.386 2.318 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2Cn2cccn2)cc1 ZINC000069950199 363015855 /nfs/dbraw/zinc/01/58/55/363015855.db2.gz KDPZRODAAXDIDF-MRXNPFEDSA-N 1 0 266.348 2.419 50 30 CEEARO Cc1c(C[NH+]2CCC(Cn3ccnc3)CC2)cc(C#N)n1C ZINC000670461406 540421437 /nfs/dbraw/zinc/42/14/37/540421437.db2.gz XZIIYQCBVHNNHS-UHFFFAOYSA-N 1 0 297.406 2.314 50 30 CEEARO CCc1cc[n+](CC(=O)Nc2cccc(NC(C)=O)c2)cc1 ZINC000013135262 361419701 /nfs/dbraw/zinc/41/97/01/361419701.db2.gz PCDCONOQWTXAOE-UHFFFAOYSA-O 1 0 298.366 2.134 50 30 CEEARO N#Cc1cccc(C[NH2+]Cc2ccnc(-n3cccn3)c2)c1 ZINC000030900985 361706019 /nfs/dbraw/zinc/70/60/19/361706019.db2.gz ITNKEPWRGOYZCU-UHFFFAOYSA-N 1 0 289.342 2.429 50 30 CEEARO CC(C)C[N@@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000097200674 364476410 /nfs/dbraw/zinc/47/64/10/364476410.db2.gz NERRYAPJFOFOQV-AWEZNQCLSA-N 1 0 258.369 2.343 50 30 CEEARO C#CCCOc1ccc(C[NH2+]C[C@H]2CCCO2)cc1 ZINC000113312855 364887993 /nfs/dbraw/zinc/88/79/93/364887993.db2.gz CMDJKCKKIPZCQD-MRXNPFEDSA-N 1 0 259.349 2.357 50 30 CEEARO CN(C)C(=[NH+]C[C@H](c1c(F)cccc1F)N(C)C)N(C)C ZINC000242178790 370786386 /nfs/dbraw/zinc/78/63/86/370786386.db2.gz XAYJMJOVRHBGLQ-CYBMUJFWSA-N 1 0 298.381 2.047 50 30 CEEARO CCNC(NCc1cc2c(cc1OC)C[C@H](C)O2)=[NH+]CC ZINC000170682246 367397828 /nfs/dbraw/zinc/39/78/28/367397828.db2.gz OJGUWALMOZTEKN-NSHDSACASA-N 1 0 291.395 2.094 50 30 CEEARO C=CC[C@H]1[N@@H+](CCN2C(=O)CCC2=O)CCCC1(C)C ZINC000277762069 374635735 /nfs/dbraw/zinc/63/57/35/374635735.db2.gz MIVCCADIASLIRL-CYBMUJFWSA-N 1 0 278.396 2.202 50 30 CEEARO N#Cc1c[nH]c(C(=O)N[C@H]2CCC[N@@H+](C3CCCC3)C2)c1 ZINC000299780173 379137949 /nfs/dbraw/zinc/13/79/49/379137949.db2.gz MLAQHUXAJHCRTM-ZDUSSCGKSA-N 1 0 286.379 2.023 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)Cc2cccs2)cc1 ZINC000004845362 260016392 /nfs/dbraw/zinc/01/63/92/260016392.db2.gz ZATRWQNCPMMJCE-UHFFFAOYSA-N 1 0 274.345 2.463 50 30 CEEARO COc1ccc(C(=O)C[n+]2ccc(C(C)=O)cc2)cc1 ZINC000005613438 260018843 /nfs/dbraw/zinc/01/88/43/260018843.db2.gz NXYZYAZHAFBUBX-UHFFFAOYSA-N 1 0 270.308 2.068 50 30 CEEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000244724270 256867708 /nfs/dbraw/zinc/86/77/08/256867708.db2.gz MQWLVIZKUISFFO-KLHDSHLOSA-N 1 0 267.413 2.144 50 30 CEEARO CNC(NCc1cc(Br)ccc1C)=[NH+]C ZINC000190086214 130057950 /nfs/dbraw/zinc/05/79/50/130057950.db2.gz BDUNQFDZOVQNOG-UHFFFAOYSA-N 1 0 270.174 2.052 50 30 CEEARO CN(CCC#N)C(=O)C[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000053096073 394559216 /nfs/dbraw/zinc/55/92/16/394559216.db2.gz MEKDZSZZFZDSLD-GFCCVEGCSA-N 1 0 277.393 2.257 50 30 CEEARO C#CCNC(=O)CC[NH2+][C@H](c1ccc(OC)cc1)C(C)C ZINC000271670510 394760285 /nfs/dbraw/zinc/76/02/85/394760285.db2.gz IIPCREQCSRYVGQ-KRWDZBQOSA-N 1 0 288.391 2.121 50 30 CEEARO C#CC[N@@H+]1CCC[C@@H](c2nc(-c3ccccc3)n[nH]2)C1 ZINC000181304034 395213466 /nfs/dbraw/zinc/21/34/66/395213466.db2.gz KBJPKZMBZYCZQV-CQSZACIVSA-N 1 0 266.348 2.284 50 30 CEEARO C=CCCC(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000060364999 400239129 /nfs/dbraw/zinc/23/91/29/400239129.db2.gz OWRWRCMHBNNQHI-UHFFFAOYSA-N 1 0 282.453 2.430 50 30 CEEARO C[NH+]1CCC(O)(C#CCOc2ccc(Cl)cc2)CC1 ZINC000005525409 170107892 /nfs/dbraw/zinc/10/78/92/170107892.db2.gz MHIGONUMUQTFGN-UHFFFAOYSA-N 1 0 279.767 2.179 50 30 CEEARO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCCCC1 ZINC000007377624 170281181 /nfs/dbraw/zinc/28/11/81/170281181.db2.gz PPCOUISEKGZNLF-GFCCVEGCSA-N 1 0 257.337 2.371 50 30 CEEARO C=C(C)C[NH+]1CCN(Cc2ccc(OC)cc2)CC1 ZINC000039992543 174181936 /nfs/dbraw/zinc/18/19/36/174181936.db2.gz UTWZFPNAVQONRS-UHFFFAOYSA-N 1 0 260.381 2.389 50 30 CEEARO Cc1nnc(NC[C@@H](c2ccco2)[NH+](C)C)c(C#N)c1C ZINC000058245403 175613385 /nfs/dbraw/zinc/61/33/85/175613385.db2.gz XYOWUZCRZMERBV-ZDUSSCGKSA-N 1 0 285.351 2.273 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@@H]2Cn2cncn2)cc1 ZINC000071876173 176285573 /nfs/dbraw/zinc/28/55/73/176285573.db2.gz QMCMHJJIPKNARW-MRXNPFEDSA-N 1 0 281.363 2.204 50 30 CEEARO CS[C@H]1CN(c2ccc(F)cc2C#N)C[C@@H]1[NH+](C)C ZINC000271641434 274186639 /nfs/dbraw/zinc/18/66/39/274186639.db2.gz PRGLMWHLBCRYFL-KBPBESRZSA-N 1 0 279.384 2.179 50 30 CEEARO C=CCc1c(C)[nH+]c(N)nc1N1CCc2ncccc2C1 ZINC000095353978 275434794 /nfs/dbraw/zinc/43/47/94/275434794.db2.gz RMZHWDARKRZTOF-UHFFFAOYSA-N 1 0 281.363 2.053 50 30 CEEARO N#Cc1nccc(NC[C@@H](c2cccs2)[NH+]2CCCC2)n1 ZINC000581101654 322368916 /nfs/dbraw/zinc/36/89/16/322368916.db2.gz BKJOYTYLYFSCGV-LBPRGKRZSA-N 1 0 299.403 2.081 50 30 CEEARO CCN1CCCC[C@H]1C[NH2+]Cc1cc(C#CCO)cs1 ZINC000952962543 615116371 /nfs/dbraw/zinc/11/63/71/615116371.db2.gz FRFPCQMZXBJXCT-HNNXBMFYSA-N 1 0 292.448 2.056 50 30 CEEARO N#Cc1cccc(C[NH+]2CCC3(CC2)C[C@H](O)CCO3)c1 ZINC000257195055 628145486 /nfs/dbraw/zinc/14/54/86/628145486.db2.gz VGZWKMRXWUCUHK-MRXNPFEDSA-N 1 0 286.375 2.064 50 30 CEEARO CC1(C)C(c2ccco2)[N+](=O)[C@@]2(CCCCC2=NO)N1O ZINC000885816363 653054463 /nfs/dbraw/zinc/05/44/63/653054463.db2.gz ZHWCSZNOQBCVCX-AWEZNQCLSA-N 1 0 293.323 2.163 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@H](C)C[NH+]2CCCC2)N=N1 ZINC000952879911 815074187 /nfs/dbraw/zinc/07/41/87/815074187.db2.gz AQDBYQSXFATZJP-AWEZNQCLSA-N 1 0 290.411 2.190 50 30 CEEARO C#C[C@@H](CCC)N[C@@H](C[NH3+])c1ccc(F)cc1F ZINC000229945050 816665871 /nfs/dbraw/zinc/66/58/71/816665871.db2.gz KLNUWEBRUQENNP-FZMZJTMJSA-N 1 0 252.308 2.356 50 30 CEEARO C[C@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCCC2)C1 ZINC000040460828 361994768 /nfs/dbraw/zinc/99/47/68/361994768.db2.gz SPNCYVIJDSSKPX-ZDUSSCGKSA-N 1 0 263.385 2.061 50 30 CEEARO C[C@@H]1C[NH+](CCCCNc2cnccc2C#N)C[C@@H](C)O1 ZINC000091736642 344171436 /nfs/dbraw/zinc/17/14/36/344171436.db2.gz ZLUKXHSRYHOHCW-ZIAGYGMSSA-N 1 0 288.395 2.255 50 30 CEEARO Cn1cc([C@H]2OCC[C@@H]2C[NH2+]Cc2ccc(C#N)cc2)cn1 ZINC000089755296 344128342 /nfs/dbraw/zinc/12/83/42/344128342.db2.gz JZIXMIKIBNEGMY-WBVHZDCISA-N 1 0 296.374 2.159 50 30 CEEARO CC(C)C[NH+]=C(NCc1nc(C2CC2)no1)N[C@@H]1C[C@@H]1C ZINC000170596058 344485932 /nfs/dbraw/zinc/48/59/32/344485932.db2.gz ZUBKIJNDHHSNAA-CMPLNLGQSA-N 1 0 291.399 2.047 50 30 CEEARO CN(CCC#N)C(=O)C[N@@H+]1CCC[C@H]1c1cccs1 ZINC000053096075 362481842 /nfs/dbraw/zinc/48/18/42/362481842.db2.gz MEKDZSZZFZDSLD-LBPRGKRZSA-N 1 0 277.393 2.257 50 30 CEEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cc(C3CC3)n[nH]2)C1 ZINC000091445288 180156863 /nfs/dbraw/zinc/15/68/63/180156863.db2.gz YGEPYDLFHFBCBM-MRXNPFEDSA-N 1 0 275.396 2.438 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)C(C)(C)C ZINC000105884241 186083331 /nfs/dbraw/zinc/08/33/31/186083331.db2.gz JMSRYBDPVXSGFC-DOMZBBRYSA-N 1 0 267.417 2.407 50 30 CEEARO C[C@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000105931463 186091821 /nfs/dbraw/zinc/09/18/21/186091821.db2.gz FCJPDUPEEJMVJP-GOEBONIOSA-N 1 0 288.391 2.367 50 30 CEEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1)[C@H](C)n1cccn1 ZINC000069372020 362962779 /nfs/dbraw/zinc/96/27/79/362962779.db2.gz IYADGOVPLUHCAC-STQMWFEESA-N 1 0 254.337 2.494 50 30 CEEARO C=C(C)C[N@@H+]1CCN(C[C@H](O)c2ccccc2)[C@H](C)C1 ZINC000069739247 362995933 /nfs/dbraw/zinc/99/59/33/362995933.db2.gz PWAWAEZYVHJJMG-WBVHZDCISA-N 1 0 274.408 2.302 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c(F)c1 ZINC000069775541 362998768 /nfs/dbraw/zinc/99/87/68/362998768.db2.gz UADSNAQDDCELAB-AWEZNQCLSA-N 1 0 299.353 2.201 50 30 CEEARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000069925172 363013920 /nfs/dbraw/zinc/01/39/20/363013920.db2.gz SVSITLJGURASII-SJORKVTESA-N 1 0 297.402 2.186 50 30 CEEARO C=C(Cl)CN1CCN(C2CC[NH+](CCC)CC2)CC1 ZINC000071902327 363117989 /nfs/dbraw/zinc/11/79/89/363117989.db2.gz WKPBGLJQWBBNEK-UHFFFAOYSA-N 1 0 285.863 2.231 50 30 CEEARO CCNC(NCc1cccc(OC(F)F)c1)=[NH+]CC ZINC000076105521 363521710 /nfs/dbraw/zinc/52/17/10/363521710.db2.gz AIEGAQGBPJNWGS-UHFFFAOYSA-N 1 0 271.311 2.363 50 30 CEEARO Cc1cc(C)c(C#N)c(N(C)CC[NH+]2CCCC2)n1 ZINC000063053115 538761256 /nfs/dbraw/zinc/76/12/56/538761256.db2.gz XFPKSDTZHRKIQD-UHFFFAOYSA-N 1 0 258.369 2.102 50 30 CEEARO Cc1n[nH]c(C)c1CCC[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000670466102 540424228 /nfs/dbraw/zinc/42/42/28/540424228.db2.gz FFXXJTANYMJTJG-UHFFFAOYSA-N 1 0 285.395 2.301 50 30 CEEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccnc1 ZINC000000268296 361153805 /nfs/dbraw/zinc/15/38/05/361153805.db2.gz MKDROKHEDALTEZ-IIBSKXHVSA-N 1 0 281.406 2.079 50 30 CEEARO O=C(C[n+]1ccc2ccccc2c1)c1ccc(O)c(O)c1 ZINC000001685918 361217275 /nfs/dbraw/zinc/21/72/75/361217275.db2.gz XGDIQJJIBITSKH-UHFFFAOYSA-O 1 0 280.303 2.421 50 30 CEEARO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCCCC1 ZINC000003536910 361284247 /nfs/dbraw/zinc/28/42/47/361284247.db2.gz JDRMCNIYSJSTQO-LBPRGKRZSA-N 1 0 257.337 2.371 50 30 CEEARO CCCc1cc(=O)[nH]c(NN=Cc2ccc(N(C)C)cc2)n1 ZINC000003946819 361294306 /nfs/dbraw/zinc/29/43/06/361294306.db2.gz APKQYFDXQNHRNL-GZTJUZNOSA-N 1 0 299.378 2.234 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cccs1 ZINC000012571994 361392662 /nfs/dbraw/zinc/39/26/62/361392662.db2.gz ADHHJCKMHSVUHI-LBPRGKRZSA-N 1 0 264.394 2.405 50 30 CEEARO Cc1nnc(NCC[NH+]2CCCCCC2)c(C#N)c1C ZINC000025570780 361628757 /nfs/dbraw/zinc/62/87/57/361628757.db2.gz GKVNOOBJXPYRHR-UHFFFAOYSA-N 1 0 273.384 2.253 50 30 CEEARO C[C@@H](Nc1cc[nH+]c(CC#N)c1)C(=O)N1CCCC[C@H]1C ZINC000095455272 364385897 /nfs/dbraw/zinc/38/58/97/364385897.db2.gz DXNOJXJLJVZLTM-CHWSQXEVSA-N 1 0 286.379 2.349 50 30 CEEARO CC[N@H+](Cc1cc(C#N)ccc1OC)C(C)(C)CO ZINC000097096340 364447438 /nfs/dbraw/zinc/44/74/38/364447438.db2.gz XYEZFWNGGZIVSR-UHFFFAOYSA-N 1 0 262.353 2.160 50 30 CEEARO N#Cc1ccc(CN2CC([NH+]3CCCCC3)C2)cc1 ZINC000216014519 370183238 /nfs/dbraw/zinc/18/32/38/370183238.db2.gz SPFAYHSAIWQPDQ-UHFFFAOYSA-N 1 0 255.365 2.228 50 30 CEEARO C=CCn1cc(C[N@@H+](C)CCCc2nccn2C)c(C)n1 ZINC000216309349 370186554 /nfs/dbraw/zinc/18/65/54/370186554.db2.gz PWTPXKKTYAHYGQ-UHFFFAOYSA-N 1 0 287.411 2.176 50 30 CEEARO C[C@H]1C[N@H+](C)CC[C@H]1N(C)C(=O)Nc1cccc(C#N)c1 ZINC000225237222 370287022 /nfs/dbraw/zinc/28/70/22/370287022.db2.gz YSWLVPDBMYEOGI-SWLSCSKDSA-N 1 0 286.379 2.362 50 30 CEEARO C#C[C@@H]([NH2+]Cc1ccc(OCC)cc1)[C@@H]1CCCO1 ZINC000241371407 533267243 /nfs/dbraw/zinc/26/72/43/533267243.db2.gz MNHXYLYVECNWJT-CVEARBPZSA-N 1 0 259.349 2.356 50 30 CEEARO N#Cc1cccc(C[NH+]2CCC3(CCC(=O)NC3)CC2)c1 ZINC000216449746 394452024 /nfs/dbraw/zinc/45/20/24/394452024.db2.gz AUXXXSBWPRAVCT-UHFFFAOYSA-N 1 0 283.375 2.050 50 30 CEEARO C#CC1(OC[C@@H](O)C[NH+]2CCC(C)CC2)CCCCC1 ZINC000012419819 394464016 /nfs/dbraw/zinc/46/40/16/394464016.db2.gz MHYGBFAYPUOSOE-INIZCTEOSA-N 1 0 279.424 2.432 50 30 CEEARO C#CC1(OC[C@@H](O)C[N@H+]2CCC[C@@H](C)C2)CCCCC1 ZINC000035075002 394493277 /nfs/dbraw/zinc/49/32/77/394493277.db2.gz LJPVWHUZPIPINF-CVEARBPZSA-N 1 0 279.424 2.432 50 30 CEEARO C=CCn1cc(CNCC[NH+]2CCCCCC2)c(C)n1 ZINC000055242317 394561246 /nfs/dbraw/zinc/56/12/46/394561246.db2.gz MIQMXWBJHGWAEI-UHFFFAOYSA-N 1 0 276.428 2.343 50 30 CEEARO C=CCn1cc(C[NH2+][C@@H](CC)c2ccnn2C)c(C)n1 ZINC000055060612 394561348 /nfs/dbraw/zinc/56/13/48/394561348.db2.gz ZGDBNGSXOKWRGC-AWEZNQCLSA-N 1 0 273.384 2.352 50 30 CEEARO C=CCNC(=O)C[NH+]1CCC(Nc2ccccc2C)CC1 ZINC000058344168 394565634 /nfs/dbraw/zinc/56/56/34/394565634.db2.gz KURBXIFWFMIYGW-UHFFFAOYSA-N 1 0 287.407 2.174 50 30 CEEARO N#Cc1cnc(NC[C@@H]2CC[N@H+](Cc3ccccc3)C2)cn1 ZINC000192959134 153225353 /nfs/dbraw/zinc/22/53/53/153225353.db2.gz OHCXLIBTNNAQBV-HNNXBMFYSA-N 1 0 293.374 2.282 50 30 CEEARO CCOC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 ZINC000005027196 170058009 /nfs/dbraw/zinc/05/80/09/170058009.db2.gz BAPISZOVMYVDEQ-UHFFFAOYSA-N 1 0 276.337 2.095 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCCCCCC1 ZINC000007016532 170262332 /nfs/dbraw/zinc/26/23/32/170262332.db2.gz BGNAWCHLFKQKIZ-HNNXBMFYSA-N 1 0 265.401 2.307 50 30 CEEARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000008730517 170350929 /nfs/dbraw/zinc/35/09/29/170350929.db2.gz NZFOYEOTOJYWEA-OAHLLOKOSA-N 1 0 272.348 2.333 50 30 CEEARO C[C@@H]1C[N@H+](C(C)(C)CNc2ccc(C#N)cn2)C[C@H](C)O1 ZINC000071890988 176291534 /nfs/dbraw/zinc/29/15/34/176291534.db2.gz UMRTUQALAUMSIF-BETUJISGSA-N 1 0 288.395 2.253 50 30 CEEARO C=CCN(CCc1ccccc1)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000225470628 260791098 /nfs/dbraw/zinc/79/10/98/260791098.db2.gz PSUVUENVWWLZPM-HZPDHXFCSA-N 1 0 272.392 2.371 50 30 CEEARO CC(C)[NH2+][C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 ZINC000218349296 275657187 /nfs/dbraw/zinc/65/71/87/275657187.db2.gz KFTOSWBWDFOTSR-HUUCEWRRSA-N 1 0 260.337 2.093 50 30 CEEARO C[C@@H]1CCC[C@@H]([NH2+]CCC(=O)N(C)CCC#N)[C@@H]1C ZINC000097099560 329526655 /nfs/dbraw/zinc/52/66/55/329526655.db2.gz HHVYUKXFFUNCPS-MGPQQGTHSA-N 1 0 265.401 2.163 50 30 CEEARO CCC[NH+]=C(NCCCOCC)NCc1ccco1 ZINC000069537197 521697620 /nfs/dbraw/zinc/69/76/20/521697620.db2.gz SFMJBQUWKXZIEU-UHFFFAOYSA-N 1 0 267.373 2.151 50 30 CEEARO C[C@@H]1CCC[C@@H](CO)[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000096499928 533754578 /nfs/dbraw/zinc/75/45/78/533754578.db2.gz AUBWMVDGHZTKAM-RISCZKNCSA-N 1 0 262.328 2.433 50 30 CEEARO CC[C@H](C#N)NC(=O)c1cccc(C[NH+]2CCCC2)c1 ZINC000069568076 523751107 /nfs/dbraw/zinc/75/11/07/523751107.db2.gz TZLXWBQYQWLGNN-OAHLLOKOSA-N 1 0 271.364 2.314 50 30 CEEARO N#Cc1ccc(Cl)cc1NCC[N@@H+]1CCCOCC1 ZINC000188502342 534784230 /nfs/dbraw/zinc/78/42/30/534784230.db2.gz FPVZCMDXORBFDC-UHFFFAOYSA-N 1 0 279.771 2.346 50 30 CEEARO COC[C@H](C)NC(NCc1ccccc1F)=[NH+]C1CC1 ZINC000073574830 642379886 /nfs/dbraw/zinc/37/98/86/642379886.db2.gz HERORKCZXSKCJX-NSHDSACASA-N 1 0 279.359 2.058 50 30 CEEARO CC[C@@H](CO)[N@H+](Cc1c[nH]c(C#N)c1)Cc1cccnc1 ZINC000952868127 815071857 /nfs/dbraw/zinc/07/18/57/815071857.db2.gz ZDNXCDSIWUTQAG-INIZCTEOSA-N 1 0 284.363 2.054 50 30 CEEARO C#CC[N@@H+](C)[C@H](CO)c1cccc(Br)c1 ZINC000095980929 185053280 /nfs/dbraw/zinc/05/32/80/185053280.db2.gz GVBTXJKVQRANTL-GFCCVEGCSA-N 1 0 268.154 2.048 50 30 CEEARO CCc1nc(CNC(N[C@@H](C)CC)=[NH+]C)cs1 ZINC000081710199 539299849 /nfs/dbraw/zinc/29/98/49/539299849.db2.gz FPTOQWWDUFPDJF-VIFPVBQESA-N 1 0 254.403 2.169 50 30 CEEARO C#CCNC(=O)N(C)C1CC[NH+](C2CCC(C)CC2)CC1 ZINC000066149207 343708148 /nfs/dbraw/zinc/70/81/48/343708148.db2.gz UQJCLPPETQAVJI-UHFFFAOYSA-N 1 0 291.439 2.304 50 30 CEEARO O=[N+](CC(=NO)c1ccccc1)Cc1ccccc1 ZINC000100702828 344247902 /nfs/dbraw/zinc/24/79/02/344247902.db2.gz UOCHOGQHKSMDQU-AQTBHVRNSA-N 1 0 254.289 2.494 50 30 CEEARO C[C@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)[C@H]1CO ZINC000110699816 344269871 /nfs/dbraw/zinc/26/98/71/344269871.db2.gz CIKLBJUQHVYKDH-NHYWBVRUSA-N 1 0 262.328 2.290 50 30 CEEARO CCNC(NC[C@@H]1CCCO[C@H]1C(C)C)=[NH+]CC ZINC000170653829 344487500 /nfs/dbraw/zinc/48/75/00/344487500.db2.gz AXQZKUIWJRSXNY-STQMWFEESA-N 1 0 255.406 2.013 50 30 CEEARO C[C@H]1C[C@@H](CCNC(=[NH2+])N2CCCCCC2)CCO1 ZINC000195559390 344521930 /nfs/dbraw/zinc/52/19/30/344521930.db2.gz CKOMUQSZIGCKFK-KBPBESRZSA-N 1 0 267.417 2.382 50 30 CEEARO C=CCN(C)c1nc(CC[NH3+])nc2sc(C)c(C)c21 ZINC000065452897 362824452 /nfs/dbraw/zinc/82/44/52/362824452.db2.gz XQPWOCSRKHXCSU-UHFFFAOYSA-N 1 0 276.409 2.432 50 30 CEEARO C=CCNC(=O)[C@H](C)[N@H+]1CCCc2cc(OC)ccc2C1 ZINC000069570719 362981484 /nfs/dbraw/zinc/98/14/84/362981484.db2.gz TYVCZHUKAMBOIJ-ZDUSSCGKSA-N 1 0 288.391 2.134 50 30 CEEARO C[NH+]=C(NCc1ccc(SC)cc1)NC[C@@H]1CCCO1 ZINC000072724108 363163205 /nfs/dbraw/zinc/16/32/05/363163205.db2.gz NTNROCHWVFREQQ-ZDUSSCGKSA-N 1 0 293.436 2.253 50 30 CEEARO CCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 ZINC000002848929 361255308 /nfs/dbraw/zinc/25/53/08/361255308.db2.gz BAHLNNQFRUYVFT-UHFFFAOYSA-N 1 0 270.308 2.034 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCCN2CCCC2=O)cc1 ZINC000013727697 361439316 /nfs/dbraw/zinc/43/93/16/361439316.db2.gz OSOKAELYBATLBO-UHFFFAOYSA-N 1 0 288.391 2.354 50 30 CEEARO COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CC[N@@H+](C)C2 ZINC000015250922 361467127 /nfs/dbraw/zinc/46/71/27/361467127.db2.gz QENVUHCAYXAROT-YOEHRIQHSA-N 1 0 285.343 2.059 50 30 in-vitro CEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc3ccccc32)n1 ZINC000015986195 361482225 /nfs/dbraw/zinc/48/22/25/361482225.db2.gz PVPGTXRVDLUENJ-UHFFFAOYSA-N 1 0 293.330 2.290 50 30 CEEARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000019485753 361538729 /nfs/dbraw/zinc/53/87/29/361538729.db2.gz FQIUNYHYGZAKHI-OAHLLOKOSA-N 1 0 272.348 2.333 50 30 CEEARO CN(C)C(=[NH+]CCc1cccc(Cl)c1)N(C)C ZINC000104156090 364682250 /nfs/dbraw/zinc/68/22/50/364682250.db2.gz SBXBSXJIWBLODU-UHFFFAOYSA-N 1 0 253.777 2.362 50 30 CEEARO CCNC(NCCc1cccc2cc[nH]c21)=[NH+]CC ZINC000242106309 370786208 /nfs/dbraw/zinc/78/62/08/370786208.db2.gz WIPKJUDNVIZVFP-UHFFFAOYSA-N 1 0 258.369 2.285 50 30 CEEARO N#Cc1ccccc1N1CC[NH+](C[C@@H]2CCCOC2)CC1 ZINC000244852492 370800925 /nfs/dbraw/zinc/80/09/25/370800925.db2.gz UTJYSHGCIDGRPM-HNNXBMFYSA-N 1 0 285.391 2.107 50 30 CEEARO CC[C@H](O)C[NH+]1CCN([C@H](C)c2cccc(C#N)c2)CC1 ZINC000186289394 368952186 /nfs/dbraw/zinc/95/21/86/368952186.db2.gz DFQIHNYTWVWIMJ-PBHICJAKSA-N 1 0 287.407 2.008 50 30 CEEARO CC[C@@]1(CO)CCC[N@@H+]1CCOc1ccc(C#N)cc1 ZINC000189679355 369558275 /nfs/dbraw/zinc/55/82/75/369558275.db2.gz HFDONIDFMBUPOP-INIZCTEOSA-N 1 0 274.364 2.174 50 30 CEEARO CN1CCN(N=Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000254396672 371535052 /nfs/dbraw/zinc/53/50/52/371535052.db2.gz ZJLDYLJUCWQNGD-UHFFFAOYSA-N 1 0 288.178 2.280 50 30 CEEARO C=CCC[C@H](O)C[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000268604246 372151263 /nfs/dbraw/zinc/15/12/63/372151263.db2.gz YHPQWVAKNJLACQ-INIZCTEOSA-N 1 0 285.391 2.007 50 30 CEEARO C[C@H]1CC[N@H+](CC(=O)NC2(c3cccc(C#N)c3)CC2)C1 ZINC000408523109 375509404 /nfs/dbraw/zinc/50/94/04/375509404.db2.gz OYTCLXFGBRGMFM-ZDUSSCGKSA-N 1 0 283.375 2.005 50 30 CEEARO C[C@H](CCN(C)Cc1cc(C#N)ccn1)[NH+]1CCCC1 ZINC000299786638 379139895 /nfs/dbraw/zinc/13/98/95/379139895.db2.gz XIEKBQOHCNOCGG-CQSZACIVSA-N 1 0 272.396 2.259 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1CCCCNc1nccnc1C#N ZINC000301146171 379204931 /nfs/dbraw/zinc/20/49/31/379204931.db2.gz ATJLSPZPSWXXHL-CYBMUJFWSA-N 1 0 273.384 2.415 50 30 CEEARO C=CCC[NH+]1CCC(Nc2ncccc2[N+](=O)[O-])CC1 ZINC000521398553 379528785 /nfs/dbraw/zinc/52/87/85/379528785.db2.gz NRMSZKHRAFSOJH-UHFFFAOYSA-N 1 0 276.340 2.442 50 30 CEEARO C=CCNC(=O)[C@@H](C)[N@H+](C)CCn1ccc2ccccc21 ZINC000244842388 131083865 /nfs/dbraw/zinc/08/38/65/131083865.db2.gz UPXCYEIXNBDXBV-CQSZACIVSA-N 1 0 285.391 2.264 50 30 CEEARO C#CC1(OC[C@@H](O)C[NH+]2CCCCC2)CCCCC1 ZINC000016647452 394466673 /nfs/dbraw/zinc/46/66/73/394466673.db2.gz FWPORQDQGUVAKT-HNNXBMFYSA-N 1 0 265.397 2.186 50 30 CEEARO CC(C)C[N@@H+]1CCCN(C(=O)c2ccccc2C#N)CC1 ZINC000067754564 394580115 /nfs/dbraw/zinc/58/01/15/394580115.db2.gz XAPLHBFVGCRBFJ-UHFFFAOYSA-N 1 0 285.391 2.362 50 30 CEEARO CC(C)CC[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000048792688 400214414 /nfs/dbraw/zinc/21/44/14/400214414.db2.gz JJSNZCJPGNRKDQ-UHFFFAOYSA-N 1 0 285.391 2.362 50 30 CEEARO CCc1noc(C)c1NC(=O)N1CC[C@H]2CC[N@H+](C)C[C@H]21 ZINC000328587130 400343287 /nfs/dbraw/zinc/34/32/87/400343287.db2.gz RFRVDWWULTYZGG-DGCLKSJQSA-N 1 0 292.383 2.117 50 30 CEEARO C=CC[C@H]([NH2+]CCN1CCOCC1)c1ccccc1F ZINC000020130062 171019161 /nfs/dbraw/zinc/01/91/61/171019161.db2.gz PDLAZXVFHYCZQZ-INIZCTEOSA-N 1 0 278.371 2.365 50 30 CEEARO O[C@@H](C[NH2+]CC#Cc1ccccc1)c1ccccc1 ZINC000020500604 171227012 /nfs/dbraw/zinc/22/70/12/171227012.db2.gz RKEFZFGTHBMRMX-KRWDZBQOSA-N 1 0 251.329 2.361 50 30 CEEARO O=C(C[n+]1ccccc1)c1ccc2c(c1)CCCC(=O)N2 ZINC000041181962 174505670 /nfs/dbraw/zinc/50/56/70/174505670.db2.gz QNDUZSZJCLELHU-UHFFFAOYSA-O 1 0 281.335 2.132 50 30 CEEARO C=CCNC(=O)NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000071799381 264255895 /nfs/dbraw/zinc/25/58/95/264255895.db2.gz FHZRJCGNEXHIAK-MRXNPFEDSA-N 1 0 287.407 2.036 50 30 CEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)[C@H]1CCCOC1 ZINC000390833738 328973655 /nfs/dbraw/zinc/97/36/55/328973655.db2.gz MCRBJJWIGHGDAU-ZFWWWQNUSA-N 1 0 274.364 2.342 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)[C@H]1CCCOC1 ZINC000390833736 328973747 /nfs/dbraw/zinc/97/37/47/328973747.db2.gz MCRBJJWIGHGDAU-HIFRSBDPSA-N 1 0 274.364 2.342 50 30 CEEARO C=C(C)COc1ccc(C[NH2+][C@@H](C)C(N)=O)cc1OCC ZINC000055413280 518614005 /nfs/dbraw/zinc/61/40/05/518614005.db2.gz QEQIHKWGMLEXJJ-LBPRGKRZSA-N 1 0 292.379 2.004 50 30 CEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1O ZINC000328579936 566924432 /nfs/dbraw/zinc/92/44/32/566924432.db2.gz TVLNCQNHFORVBD-SSZFMOIBSA-O 1 0 297.359 2.099 50 30 CEEARO COCC[NH+]=C(NCCSC)N[C@H](C)c1ccc(C)o1 ZINC000095962615 632350812 /nfs/dbraw/zinc/35/08/12/632350812.db2.gz UEDJLPGTGWBUCD-GFCCVEGCSA-N 1 0 299.440 2.194 50 30 CEEARO CCCCCCCN1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000766144103 645853062 /nfs/dbraw/zinc/85/30/62/645853062.db2.gz VFBUWVFCIZTOHI-INIZCTEOSA-N 1 0 295.471 2.195 50 30 CEEARO c1csc(CNC(NC[C@@H]2CCCO2)=[NH+]CC2CC2)c1 ZINC000078808763 802437815 /nfs/dbraw/zinc/43/78/15/802437815.db2.gz QGPZXCGKTRPWOU-ZDUSSCGKSA-N 1 0 293.436 2.372 50 30 CEEARO C#CCCC1(CCC(=O)N[C@H](C)C[NH+]2CCCCC2)N=N1 ZINC000952883713 815078022 /nfs/dbraw/zinc/07/80/22/815078022.db2.gz YXUNWTZJKODWQI-CQSZACIVSA-N 1 0 290.411 2.333 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@@H](CC)[NH+]2CCCC2)N=N1 ZINC000952883776 815078204 /nfs/dbraw/zinc/07/82/04/815078204.db2.gz ZRDKQUANERBOIE-CQSZACIVSA-N 1 0 290.411 2.333 50 30 CEEARO N#Cc1cccc(C(=O)N2CC[NH+](C3CCCC3)CC2)c1 ZINC000032787896 361757269 /nfs/dbraw/zinc/75/72/69/361757269.db2.gz BNXXHWZOPDURJC-UHFFFAOYSA-N 1 0 283.375 2.259 50 30 CEEARO C(=N[n+]1cnn(Cc2ccccc2)c1)c1ccccc1 ZINC000033777699 361783382 /nfs/dbraw/zinc/78/33/82/361783382.db2.gz MKCMSEXOKWTBDS-BOPFTXTBSA-N 1 0 263.324 2.101 50 30 CEEARO C[C@@H]([NH2+]C[C@H](O)c1ccncc1)c1ccc(C#N)cc1 ZINC000097034777 185157252 /nfs/dbraw/zinc/15/72/52/185157252.db2.gz AXKHYURRCDHXPM-WBMJQRKESA-N 1 0 267.332 2.337 50 30 CEEARO CC1=NO[C@@H](C[NH2+]C2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000685943482 539306743 /nfs/dbraw/zinc/30/67/43/539306743.db2.gz QWRSZMUNVHWOOS-QGZVFWFLSA-N 1 0 298.390 2.281 50 30 CEEARO C[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000076057889 343877880 /nfs/dbraw/zinc/87/78/80/343877880.db2.gz ZOFDVPJOQOXVQG-DYVFJYSZSA-N 1 0 297.402 2.295 50 30 CEEARO C[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000076057897 343877932 /nfs/dbraw/zinc/87/79/32/343877932.db2.gz ZOFDVPJOQOXVQG-CXAGYDPISA-N 1 0 297.402 2.295 50 30 CEEARO C[NH+]=C(Nc1cc(OC)c(OC)c(OC)c1)N[C@@H]1C[C@@H]1C ZINC000075611802 343859394 /nfs/dbraw/zinc/85/93/94/343859394.db2.gz JRXDGFBAWSJKBX-GXSJLCMTSA-N 1 0 293.367 2.108 50 30 CEEARO CCCCCCCC(=O)N1Cc2c(nc(N)nc2N)[C@@H]1C ZINC000110292676 344268296 /nfs/dbraw/zinc/26/82/96/344268296.db2.gz CJIPWXIOIBITPK-JTQLQIEISA-N 1 0 291.399 2.405 50 30 CEEARO CCNC(NCc1cccc(-c2nccn2C)c1)=[NH+]CC ZINC000195548757 344521447 /nfs/dbraw/zinc/52/14/47/344521447.db2.gz HMWNFLWBIAWCCG-UHFFFAOYSA-N 1 0 285.395 2.162 50 30 CEEARO C#CCNC(=O)C[NH2+][C@@H](c1cccs1)C(C)(C)C ZINC000054417368 362534803 /nfs/dbraw/zinc/53/48/03/362534803.db2.gz IEPLGEHJRHTJQM-ZDUSSCGKSA-N 1 0 264.394 2.174 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]2CCCCC[C@H]2C(N)=O)c1 ZINC000097113898 185538107 /nfs/dbraw/zinc/53/81/07/185538107.db2.gz DEJCFURFHJYIFI-HUUCEWRRSA-N 1 0 271.364 2.082 50 30 CEEARO C=CCNC(=O)C[N@H+](C1CC1)[C@@H]1CCc2ccccc21 ZINC000058244850 362615222 /nfs/dbraw/zinc/61/52/22/362615222.db2.gz ZMNFQPMPHYRYBB-MRXNPFEDSA-N 1 0 270.376 2.441 50 30 CEEARO CC1CC(C#N)(C(=O)N[C@H]2CC[N@H+](CC3CCCC3)C2)C1 ZINC000084686133 539521924 /nfs/dbraw/zinc/52/19/24/539521924.db2.gz JSRWDHSGAYQUQX-GULBITTBSA-N 1 0 289.423 2.307 50 30 CEEARO C=CC[N@H+](Cc1ccccn1)C1CCN(C(C)=O)CC1 ZINC000065410139 362820397 /nfs/dbraw/zinc/82/03/97/362820397.db2.gz QBSKOTUYJXNUHK-UHFFFAOYSA-N 1 0 273.380 2.081 50 30 CEEARO COc1ccc(C=NNC(N)=[NH2+])cc1OCc1ccccc1 ZINC000606347496 347466342 /nfs/dbraw/zinc/46/63/42/347466342.db2.gz RSWWUYYKKWFTSF-UHFFFAOYSA-N 1 0 298.346 2.091 50 30 CEEARO COCC[C@@]1(CO)CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000092003943 180304168 /nfs/dbraw/zinc/30/41/68/180304168.db2.gz ITGJXQHACWOIOH-KRWDZBQOSA-N 1 0 288.391 2.169 50 30 CEEARO C#CC[NH+]1CCC(CN(C)C(=O)OC(C)(C)C)CC1 ZINC000069703292 362993551 /nfs/dbraw/zinc/99/35/51/362993551.db2.gz QTRVVHIQCTVVRL-UHFFFAOYSA-N 1 0 266.385 2.199 50 30 CEEARO Cc1cnn(CC[NH2+]Cc2ccc(O[C@@H](C)C#N)cc2)c1 ZINC000069951583 363016282 /nfs/dbraw/zinc/01/62/82/363016282.db2.gz VNRDNCCZRABEPK-AWEZNQCLSA-N 1 0 284.363 2.272 50 30 CEEARO C[NH+](C)CC#CCNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000075164288 363447222 /nfs/dbraw/zinc/44/72/22/363447222.db2.gz CPVIZRSTIUYZRR-UHFFFAOYSA-N 1 0 272.392 2.279 50 30 CEEARO N#Cc1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1 ZINC000066091761 283187187 /nfs/dbraw/zinc/18/71/87/283187187.db2.gz CZNDYEUAASPGRY-INIZCTEOSA-N 1 0 266.300 2.205 50 30 CEEARO CN(CC[N@H+](C)C1CCCC1)c1cccc(C#N)n1 ZINC000670469524 540427083 /nfs/dbraw/zinc/42/70/83/540427083.db2.gz CYUOUBSVKBJURQ-UHFFFAOYSA-N 1 0 258.369 2.264 50 30 CEEARO [NH2+]=C1NC(Nc2ccc(Cl)cc2)=NC2(CCCC2)N1 ZINC000000203783 361145015 /nfs/dbraw/zinc/14/50/15/361145015.db2.gz RAUIGODLXVLRHL-UHFFFAOYSA-N 1 0 277.759 2.105 50 30 CEEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccnc1 ZINC000000268299 361153968 /nfs/dbraw/zinc/15/39/68/361153968.db2.gz MKDROKHEDALTEZ-SOOGHKCXSA-N 1 0 281.406 2.079 50 30 CEEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(C)cc2)[N+]1=O ZINC000001775465 361221970 /nfs/dbraw/zinc/22/19/70/361221970.db2.gz PANAXILERQFTPT-HNNXBMFYSA-N 1 0 276.336 2.083 50 30 CEEARO COc1ccccc1CC(=[NH2+])NOC(=O)C(C)(C)C ZINC000004685112 361327677 /nfs/dbraw/zinc/32/76/77/361327677.db2.gz LNORDVOXAYIJOM-UHFFFAOYSA-N 1 0 264.325 2.099 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccccc2)cc1 ZINC000012655309 361395091 /nfs/dbraw/zinc/39/50/91/361395091.db2.gz CJSPQZHKNIQLMP-UHFFFAOYSA-N 1 0 254.289 2.472 50 30 CEEARO CCCCOCCCNC(NCc1scnc1C)=[NH+]C ZINC000095397064 364357677 /nfs/dbraw/zinc/35/76/77/364357677.db2.gz IIFXCWUZFZJALU-UHFFFAOYSA-N 1 0 298.456 2.323 50 30 CEEARO N#Cc1ccc(C[NH+]2CCC(OC[C@@H]3CCOC3)CC2)o1 ZINC000097108596 364454111 /nfs/dbraw/zinc/45/41/11/364454111.db2.gz XBPXFTRHPORLEB-CYBMUJFWSA-N 1 0 290.363 2.169 50 30 CEEARO C[N@H+](CCn1ccnc1C#N)Cc1ccc(F)cc1 ZINC000097377172 364496836 /nfs/dbraw/zinc/49/68/36/364496836.db2.gz WRTKEEMJSZXBJR-UHFFFAOYSA-N 1 0 258.300 2.026 50 30 CEEARO C[NH+]=C(NCc1ccco1)N[C@H]1COc2ccccc21 ZINC000195564033 370142567 /nfs/dbraw/zinc/14/25/67/370142567.db2.gz IDWORTGWOWRZLZ-ZDUSSCGKSA-N 1 0 271.320 2.078 50 30 CEEARO C=CCC[C@@H](O)C[N@@H+]1CC[C@@H](Nc2ccccc2)C1 ZINC000222103791 370249048 /nfs/dbraw/zinc/24/90/48/370249048.db2.gz ROJIJQSQYHMHNE-HZPDHXFCSA-N 1 0 260.381 2.500 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000217541608 370196335 /nfs/dbraw/zinc/19/63/35/370196335.db2.gz NOPBLNOQYPRZFG-UKRRQHHQSA-N 1 0 274.364 2.172 50 30 CEEARO CCNC(NCc1nccc2ccccc21)=[NH+]CC ZINC000225529065 370301778 /nfs/dbraw/zinc/30/17/78/370301778.db2.gz WYAYCDTVANXJJA-UHFFFAOYSA-N 1 0 256.353 2.310 50 30 CEEARO N#Cc1ccccc1C[NH+]1CCC2(CC[C@H]2O)CC1 ZINC000257183763 371604779 /nfs/dbraw/zinc/60/47/79/371604779.db2.gz HXHJNAHIVUVGGE-OAHLLOKOSA-N 1 0 256.349 2.295 50 30 CEEARO C#CCN(C)CCC[NH2+]Cc1c(C)nc2sc(C)cn21 ZINC000381424661 375175056 /nfs/dbraw/zinc/17/50/56/375175056.db2.gz STOWUWYEHQHXRW-UHFFFAOYSA-N 1 0 290.436 2.057 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2cccc(OCC)c2)CC1 ZINC000096182326 256795143 /nfs/dbraw/zinc/79/51/43/256795143.db2.gz ZTNQRRMQTGOCOT-UHFFFAOYSA-N 1 0 288.391 2.466 50 30 CEEARO C#C[C@@H](NC(=O)NC1CCC(C[NH+](C)C)CC1)C(C)C ZINC000252494603 533251278 /nfs/dbraw/zinc/25/12/78/533251278.db2.gz NZPCJGZYQQNJPM-YMAMQOFZSA-N 1 0 279.428 2.064 50 30 CEEARO C#C[C@H](NC(=O)NC1CCC(C[NH+](C)C)CC1)C(C)C ZINC000252494602 533325789 /nfs/dbraw/zinc/32/57/89/533325789.db2.gz NZPCJGZYQQNJPM-NRXISQOPSA-N 1 0 279.428 2.064 50 30 CEEARO CC[N@@H+]1CC[C@H](CN2CCN(c3ccccc3C#N)CC2)C1 ZINC000243892391 131083496 /nfs/dbraw/zinc/08/34/96/131083496.db2.gz AHQNJMNIZDZBSV-INIZCTEOSA-N 1 0 298.434 2.022 50 30 CEEARO C#CC1(OC[C@H](O)C[N@H+]2CCC[C@@H](C)C2)CCCCC1 ZINC000012419830 394464098 /nfs/dbraw/zinc/46/40/98/394464098.db2.gz LJPVWHUZPIPINF-HZPDHXFCSA-N 1 0 279.424 2.432 50 30 CEEARO C=CCn1cc(C[NH2+]CCc2c(C)n[nH]c2C)c(C)n1 ZINC000055060994 394560964 /nfs/dbraw/zinc/56/09/64/394560964.db2.gz MXEMNPJKNPYEBK-UHFFFAOYSA-N 1 0 273.384 2.050 50 30 CEEARO CCC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 ZINC000003130534 169859068 /nfs/dbraw/zinc/85/90/68/169859068.db2.gz UJAWIAPKYSPUCR-UHFFFAOYSA-N 1 0 254.309 2.450 50 30 CEEARO N#Cc1ccc(C[NH2+]CCNC(=O)CC2CCCC2)cc1 ZINC000071792609 176263206 /nfs/dbraw/zinc/26/32/06/176263206.db2.gz UVENFWIGAUAAMW-UHFFFAOYSA-N 1 0 285.391 2.344 50 30 CEEARO C=C(C)C[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000071824877 176271781 /nfs/dbraw/zinc/27/17/81/176271781.db2.gz CZCREUARYODLPD-UHFFFAOYSA-N 1 0 256.353 2.041 50 30 CEEARO C[C@H](CN1CCN(c2ccc(C#N)cc2)CC1)[NH+]1CCCC1 ZINC000244893031 274485939 /nfs/dbraw/zinc/48/59/39/274485939.db2.gz YUALRKQCLANMDH-MRXNPFEDSA-N 1 0 298.434 2.165 50 30 CEEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)[C@H](C)n1cccn1 ZINC000069372024 278357098 /nfs/dbraw/zinc/35/70/98/278357098.db2.gz IYADGOVPLUHCAC-OLZOCXBDSA-N 1 0 254.337 2.494 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)cc1 ZINC000077436773 327132470 /nfs/dbraw/zinc/13/24/70/327132470.db2.gz PSHUEKUPCBFSNK-SFHVURJKSA-N 1 0 299.418 2.245 50 30 CEEARO C=C(C)COc1ccccc1C(=O)N1CC[NH2+][C@@H](CC)C1 ZINC000067920625 518620639 /nfs/dbraw/zinc/62/06/39/518620639.db2.gz XKEHODFYWGAYCY-AWEZNQCLSA-N 1 0 288.391 2.466 50 30 CEEARO C=CCc1cc(Cl)ccc1OCCC[NH2+]CCO ZINC000003003241 519132878 /nfs/dbraw/zinc/13/28/78/519132878.db2.gz VCUORNMRWGSBPQ-UHFFFAOYSA-N 1 0 269.772 2.419 50 30 CEEARO C=CCc1cc([C@@H]2[NH2+]CCc3nc[nH]c32)ccc1OC ZINC000067678775 519133830 /nfs/dbraw/zinc/13/38/30/519133830.db2.gz XMCFLBKZMGWURR-HNNXBMFYSA-N 1 0 269.348 2.382 50 30 CEEARO C=CCn1cc(CNC(C)(C)C[NH+]2CCCC2)c(C)n1 ZINC000055309724 519281735 /nfs/dbraw/zinc/28/17/35/519281735.db2.gz OOHPBHZNHJWDIY-UHFFFAOYSA-N 1 0 276.428 2.342 50 30 CEEARO CCCCNC(=[NH2+])NCc1cccc(N2CCCC2=O)c1 ZINC000072272492 520554723 /nfs/dbraw/zinc/55/47/23/520554723.db2.gz DCGHBAJVXIYPHE-UHFFFAOYSA-N 1 0 288.395 2.018 50 30 CEEARO CC[NH+]=C(NCCOC)N[C@H](C)c1ccc(F)cc1F ZINC000078808880 802435603 /nfs/dbraw/zinc/43/56/03/802435603.db2.gz IEERQMQZBWHJTN-SNVBAGLBSA-N 1 0 285.338 2.227 50 30 CEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(C)cc1)C(C)C ZINC000036101809 361829614 /nfs/dbraw/zinc/82/96/14/361829614.db2.gz NHTORMOUPPGABR-KRWDZBQOSA-N 1 0 275.392 2.216 50 30 CEEARO CN(C)C(=[NH+]C[C@@H]1C[C@]12CCc1ccccc12)N(C)C ZINC000087001524 344102693 /nfs/dbraw/zinc/10/26/93/344102693.db2.gz JEYRKNARBSVGTB-WMLDXEAASA-N 1 0 271.408 2.370 50 30 CEEARO CN(Cc1ccc(C[NH+](C)C)cc1)C(=O)c1cc(C#N)c[nH]1 ZINC000097212820 344243514 /nfs/dbraw/zinc/24/35/14/344243514.db2.gz YOYXIMNUKDYFHP-UHFFFAOYSA-N 1 0 296.374 2.220 50 30 CEEARO C#CC1(O)CC[NH+](Cc2ccc(OCC)c(F)c2)CC1 ZINC000585135836 345006615 /nfs/dbraw/zinc/00/66/15/345006615.db2.gz DVLHWOVKWMCEPH-UHFFFAOYSA-N 1 0 277.339 2.185 50 30 CEEARO CCC[C@@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])CC[NH2+]1 ZINC000585139256 345007966 /nfs/dbraw/zinc/00/79/66/345007966.db2.gz HQNTWFAWJFVMRY-GFCCVEGCSA-N 1 0 274.324 2.045 50 30 CEEARO C=CCNC(=O)C[NH2+][C@H](C)c1ccc(Cl)cc1 ZINC000057878198 362599433 /nfs/dbraw/zinc/59/94/33/362599433.db2.gz UEVCAHJYGRQTCL-SNVBAGLBSA-N 1 0 252.745 2.293 50 30 CEEARO CCCNC(=O)c1cccc(CNC(=[NH2+])N[C@H](C)CC)c1 ZINC000069583654 362982854 /nfs/dbraw/zinc/98/28/54/362982854.db2.gz QGSCYHCROLZPFF-GFCCVEGCSA-N 1 0 290.411 2.029 50 30 CEEARO Cc1cccc([C@@H]2CCCC[N@@H+]2CC(=O)NCC#N)c1C ZINC000075999851 363506005 /nfs/dbraw/zinc/50/60/05/363506005.db2.gz LPHZJALJFTZUOW-INIZCTEOSA-N 1 0 285.391 2.470 50 30 CEEARO C#C[C@@](C)(CC)OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012421460 361384180 /nfs/dbraw/zinc/38/41/80/361384180.db2.gz WTMIQVNDQDCELX-MSOLQXFVSA-N 1 0 287.403 2.224 50 30 CEEARO Cc1nc2c(cc[n+](CC(=O)c3ccccc3)c2C)n1C ZINC000013617298 361434374 /nfs/dbraw/zinc/43/43/74/361434374.db2.gz SJQKVAOZHCYDBW-UHFFFAOYSA-N 1 0 280.351 2.361 50 30 CEEARO C[C@@H]1C[N@@H+](CCCOc2ccccc2C#N)C[C@H](C)O1 ZINC000016489168 361489366 /nfs/dbraw/zinc/48/93/66/361489366.db2.gz CNMVVWHAEWFQKT-OKILXGFUSA-N 1 0 274.364 2.436 50 30 CEEARO C[C@@H](Nc1cc[nH+]c(CC#N)c1)C(=O)N1CCCC[C@@H]1C ZINC000095455273 364385218 /nfs/dbraw/zinc/38/52/18/364385218.db2.gz DXNOJXJLJVZLTM-QWHCGFSZSA-N 1 0 286.379 2.349 50 30 CEEARO CC[NH+]=C(NCCC1=CCOCC1)N[C@H]1CCCSC1 ZINC000095974273 364396417 /nfs/dbraw/zinc/39/64/17/364396417.db2.gz OIFNBCUYZVNRAE-AWEZNQCLSA-N 1 0 297.468 2.174 50 30 CEEARO C=CCc1c(C)[nH+]c(N)nc1N1CCOC2(CCCC2)C1 ZINC000095374634 364350044 /nfs/dbraw/zinc/35/00/44/364350044.db2.gz NCQQLGUFIATIDM-UHFFFAOYSA-N 1 0 288.395 2.245 50 30 CEEARO COc1cc(C#N)ccc1C[N@H+]1[C@@H](CO)CCC[C@@H]1C ZINC000097235657 364483956 /nfs/dbraw/zinc/48/39/56/364483956.db2.gz BDFSSPPEJHODQP-SWLSCSKDSA-N 1 0 274.364 2.302 50 30 CEEARO C[C@@H]1C[N@@H+](C2CCN(c3ccc(C#N)cc3)CC2)CCO1 ZINC000241774125 370785574 /nfs/dbraw/zinc/78/55/74/370785574.db2.gz RNGPHYXEGDLLSK-CQSZACIVSA-N 1 0 285.391 2.248 50 30 CEEARO C[C@@H]1C[NH+](CCCCNc2cc(C#N)ccn2)C[C@@H](C)O1 ZINC000283946398 375786079 /nfs/dbraw/zinc/78/60/79/375786079.db2.gz YEODSSUMMFQDPJ-ZIAGYGMSSA-N 1 0 288.395 2.255 50 30 CEEARO C[C@H](CCC(=O)NCc1ccc(C#N)cc1)[NH+]1CCCC1 ZINC000426360036 377397919 /nfs/dbraw/zinc/39/79/19/377397919.db2.gz YJTNJBOLCNOQTH-CQSZACIVSA-N 1 0 285.391 2.439 50 30 CEEARO CCC(CC)(CO)[NH2+]Cc1ccc(F)cc1C#N ZINC000096424678 256787768 /nfs/dbraw/zinc/78/77/68/256787768.db2.gz NSAJQNPDYYOHLC-UHFFFAOYSA-N 1 0 250.317 2.338 50 30 CEEARO Cc1ccc(/C=C/c2nc(C#N)c(N3CC[NH2+]CC3)o2)cc1 ZINC000021799523 256874451 /nfs/dbraw/zinc/87/44/51/256874451.db2.gz GBSNMBGVQLGINK-VOTSOKGWSA-N 1 0 294.358 2.435 50 30 CEEARO CN(C)C(=[NH+]Cc1nccc2ccccc21)N(C)C ZINC000225545787 130812478 /nfs/dbraw/zinc/81/24/78/130812478.db2.gz QHDUVYYCUNGGQA-UHFFFAOYSA-N 1 0 256.353 2.214 50 30 CEEARO C=C(C)C[NH2+]C[C@]1(O)CCCN(CC2CCCCC2)C1=O ZINC000012469641 394463760 /nfs/dbraw/zinc/46/37/60/394463760.db2.gz XOLLRBMFCOFHCF-QGZVFWFLSA-N 1 0 294.439 2.086 50 30 CEEARO CN(Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccccn1 ZINC000058046868 394563966 /nfs/dbraw/zinc/56/39/66/394563966.db2.gz WTHWFIFQVKTAEV-WBVHZDCISA-N 1 0 281.359 2.387 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)CCc2ccccc2)CC1 ZINC000047894177 400185293 /nfs/dbraw/zinc/18/52/93/400185293.db2.gz JQDVNANEFXJAOT-UHFFFAOYSA-N 1 0 272.392 2.386 50 30 CEEARO C=C(C)C[N@@H+]1CCN(C[C@@H](O)c2ccccc2)[C@@H](C)C1 ZINC000229527826 400312530 /nfs/dbraw/zinc/31/25/30/400312530.db2.gz PWAWAEZYVHJJMG-DOTOQJQBSA-N 1 0 274.408 2.302 50 30 CEEARO CC[N@H+](C)[C@@H]1CCN(c2cc(C)nc(C)c2C#N)C1 ZINC000170088739 414834584 /nfs/dbraw/zinc/83/45/84/414834584.db2.gz JSHWEOKHNSEDKZ-CYBMUJFWSA-N 1 0 258.369 2.101 50 30 CEEARO C=CC[N@H+]1CCCN(C(=O)COc2ccccc2C)CC1 ZINC000072252415 176350203 /nfs/dbraw/zinc/35/02/03/176350203.db2.gz XEJJMNQXNDPHAF-UHFFFAOYSA-N 1 0 288.391 2.094 50 30 CEEARO O=C1c2ccccc2C2=C1[N+](=O)[C@H]1CCCC[C@H]1N2O ZINC000334157331 275031388 /nfs/dbraw/zinc/03/13/88/275031388.db2.gz CABKAWGXYWMQKL-NEPJUHHUSA-N 1 0 271.296 2.346 50 30 CEEARO C=CCNC(=O)C[NH2+][C@@H](C)c1cc(C)c(F)c(C)c1 ZINC000195550006 336055847 /nfs/dbraw/zinc/05/58/47/336055847.db2.gz BVEWELGZQXRVAQ-LBPRGKRZSA-N 1 0 264.344 2.395 50 30 CEEARO C=CCC(O)(CC=C)C[NH2+]Cc1cnc(CC)nc1 ZINC000952860143 815070088 /nfs/dbraw/zinc/07/00/88/815070088.db2.gz GGKZXKXUCZNMBH-UHFFFAOYSA-N 1 0 261.369 2.012 50 30 CEEARO N#Cc1cc(C[NH2+]CCN2CC[C@@H](c3ccccc3)C2)c[nH]1 ZINC000952969683 815084300 /nfs/dbraw/zinc/08/43/00/815084300.db2.gz AMZAEGLBBQYOFI-QGZVFWFLSA-N 1 0 294.402 2.465 50 30 CEEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2ccco2)C1 ZINC000952973744 815086986 /nfs/dbraw/zinc/08/69/86/815086986.db2.gz IAOQUDUGIKCJHE-AWEZNQCLSA-N 1 0 274.364 2.135 50 30 CEEARO C#C[C@@H](CCC)N[C@@H](C[NH3+])c1cc(F)cc(F)c1 ZINC000229948149 816665639 /nfs/dbraw/zinc/66/56/39/816665639.db2.gz WKPNTPNMDVVYPA-KBPBESRZSA-N 1 0 252.308 2.356 50 30 CEEARO N#Cc1cc(C[NH+]2CCC(n3ccnn3)CC2)ccc1F ZINC000095994224 185059582 /nfs/dbraw/zinc/05/95/82/185059582.db2.gz BCMDZIUBKFEHJW-UHFFFAOYSA-N 1 0 285.326 2.126 50 30 CEEARO C[C@H](O)C[C@H](C[NH+]=C(N(C)C)N(C)C)c1ccccc1 ZINC000097014556 185151975 /nfs/dbraw/zinc/15/19/75/185151975.db2.gz LHVOBVFHUOGYRD-DZGCQCFKSA-N 1 0 277.412 2.020 50 30 CEEARO N#Cc1ccc(C[N@H+]2CCC[C@@H](C(=O)NCC3CC3)C2)cc1 ZINC000047981154 362236800 /nfs/dbraw/zinc/23/68/00/362236800.db2.gz NMJZVLQOMAXDSF-QGZVFWFLSA-N 1 0 297.402 2.296 50 30 CEEARO C[NH+](C)CCN(Cc1ccccc1F)c1cnc(C#N)cn1 ZINC000127078668 187280149 /nfs/dbraw/zinc/28/01/49/187280149.db2.gz HZEMSENCOYRSKO-UHFFFAOYSA-N 1 0 299.353 2.056 50 30 CEEARO C[C@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000078897798 343966401 /nfs/dbraw/zinc/96/64/01/343966401.db2.gz YZMRWUDRMPBXKJ-SUMWQHHRSA-N 1 0 297.402 2.295 50 30 CEEARO Cn1cc([C@@H]2OCC[C@H]2C[NH2+]CC(C)(C)CCC#N)cn1 ZINC000084325865 344083755 /nfs/dbraw/zinc/08/37/55/344083755.db2.gz FSAZWMFHTPYIRR-DZGCQCFKSA-N 1 0 290.411 2.417 50 30 CEEARO COc1ccccc1[C@@H](C)C[NH+]=C(N(C)C)N(C)C ZINC000097212342 344243398 /nfs/dbraw/zinc/24/33/98/344243398.db2.gz PVAYLVNLVWJBIU-LBPRGKRZSA-N 1 0 263.385 2.278 50 30 CEEARO [NH2+]=C(NCCCCOc1ccccc1)N1CCSCC1 ZINC000097212318 344243414 /nfs/dbraw/zinc/24/34/14/344243414.db2.gz NBYATDHFXIEAJQ-UHFFFAOYSA-N 1 0 293.436 2.209 50 30 CEEARO Cc1[nH]c(CN(C)C[C@@H]2CCCC[N@@H+]2C)cc1C#N ZINC000584893219 345000768 /nfs/dbraw/zinc/00/07/68/345000768.db2.gz NILVOUXLHJKIDT-HNNXBMFYSA-N 1 0 260.385 2.111 50 30 CEEARO C[NH+](C)[C@@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 ZINC000057881333 362601415 /nfs/dbraw/zinc/60/14/15/362601415.db2.gz PBJVVXNJJDDKKP-CQSZACIVSA-N 1 0 272.352 2.116 50 30 CEEARO CC[NH+](CC)CC(=O)N[C@H](C#N)c1ccccc1C ZINC000066405585 362863617 /nfs/dbraw/zinc/86/36/17/362863617.db2.gz NZTSJSRMGRQVTA-CQSZACIVSA-N 1 0 259.353 2.018 50 30 CEEARO C[C@H]([C@H](C)[NH2+]CCOc1cccc(C#N)c1)n1cccn1 ZINC000070018309 363021863 /nfs/dbraw/zinc/02/18/63/363021863.db2.gz IFISYMILGASBKX-UONOGXRCSA-N 1 0 284.363 2.373 50 30 CEEARO CC(C)(C)c1n[nH]cc1C[NH2+]CCNc1ncccc1C#N ZINC000071825411 363114901 /nfs/dbraw/zinc/11/49/01/363114901.db2.gz KWLYQICKDZGDIF-UHFFFAOYSA-N 1 0 298.394 2.176 50 30 CEEARO COCCNC(NCC1(c2ccccc2)CC1)=[NH+]C1CC1 ZINC000072271830 363123759 /nfs/dbraw/zinc/12/37/59/363123759.db2.gz DJDQJKGCKKRLHQ-UHFFFAOYSA-N 1 0 287.407 2.062 50 30 CEEARO CCN(C)CCNC(=[NH2+])Nc1ccc(OC(C)C)cc1 ZINC000072272539 363125021 /nfs/dbraw/zinc/12/50/21/363125021.db2.gz VZNVURBACBEPKW-UHFFFAOYSA-N 1 0 278.400 2.152 50 30 CEEARO N#Cc1cccnc1N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000071811112 283218380 /nfs/dbraw/zinc/21/83/80/283218380.db2.gz YCSJCKNZMDHLTM-AWEZNQCLSA-N 1 0 256.353 2.018 50 30 CEEARO N#CC[C@]1(O)CC[N@H+](Cc2ccccc2C2CC2)C1 ZINC000585089228 540344696 /nfs/dbraw/zinc/34/46/96/540344696.db2.gz SLPPPOAHXDPEEV-INIZCTEOSA-N 1 0 256.349 2.414 50 30 CEEARO CCC#CC[N@H+](C)C[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000670469560 540426878 /nfs/dbraw/zinc/42/68/78/540426878.db2.gz ALSARSRKGRYGJM-CQSZACIVSA-N 1 0 262.397 2.123 50 30 CEEARO Cc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001667258 361214588 /nfs/dbraw/zinc/21/45/88/361214588.db2.gz OJUDZCVWLOPOGG-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO Cc1cc[n+](CC(=O)[C@@H](C#N)c2ccccc2)cc1 ZINC000003316171 361273255 /nfs/dbraw/zinc/27/32/55/361273255.db2.gz NBRMCUWXRIMXLD-HNNXBMFYSA-N 1 0 251.309 2.159 50 30 CEEARO CC[NH2+]CC#CCOc1ccc(Br)cc1 ZINC000016624029 361494476 /nfs/dbraw/zinc/49/44/76/361494476.db2.gz FIIGXAJSZBKRGA-UHFFFAOYSA-N 1 0 268.154 2.441 50 30 CEEARO CN(C)c1ccc(/C=[NH+]/C[C@]2(O)CCOC(C)(C)C2)cc1 ZINC000018087343 361514333 /nfs/dbraw/zinc/51/43/33/361514333.db2.gz LOTZNOVGKZSENT-SZLZGVTBSA-N 1 0 290.407 2.492 50 30 CEEARO C=CCOc1ccccc1CN1CCC[N@@H+](C)CC1 ZINC000019633298 361545647 /nfs/dbraw/zinc/54/56/47/361545647.db2.gz ZEJNVFYOUQQBTC-UHFFFAOYSA-N 1 0 260.381 2.389 50 30 CEEARO C=CCOc1ccccc1CN1CC[NH+](CC)CC1 ZINC000019634586 361546486 /nfs/dbraw/zinc/54/64/86/361546486.db2.gz VLRHZVNOTHMESO-UHFFFAOYSA-N 1 0 260.381 2.389 50 30 CEEARO C[N@@H+](CC(=O)NC1(C#N)CCCC1)CC1CCCCC1 ZINC000029523625 361686344 /nfs/dbraw/zinc/68/63/44/361686344.db2.gz OVWBYUQGXOTDPN-UHFFFAOYSA-N 1 0 277.412 2.451 50 30 CEEARO C#CCCCCNC(=O)[C@H](C)[NH+]1[C@H](C)CC[C@H]1C ZINC000095412758 364363889 /nfs/dbraw/zinc/36/38/89/364363889.db2.gz WTRYTKPRKBFTPW-MCIONIFRSA-N 1 0 250.386 2.167 50 30 CEEARO C#CC[N@@H+](CC)CC1CCN(c2ccccn2)CC1 ZINC000096441737 364423160 /nfs/dbraw/zinc/42/31/60/364423160.db2.gz DFHMHPYLTXTTQM-UHFFFAOYSA-N 1 0 257.381 2.253 50 30 CEEARO C#CC[NH+]1CCC(C(=O)NC/C=C\c2ccccc2)CC1 ZINC000096457129 364424396 /nfs/dbraw/zinc/42/43/96/364424396.db2.gz UUQSHSJSODMESP-TWGQIWQCSA-N 1 0 282.387 2.161 50 30 CEEARO C[C@H]([NH2+]CCC(=O)Nc1ccc(C#N)cc1)[C@H]1CCCO1 ZINC000097374223 364495369 /nfs/dbraw/zinc/49/53/69/364495369.db2.gz HQYXCQOAIAYHIN-SWLSCSKDSA-N 1 0 287.363 2.044 50 30 CEEARO C[C@@H](C#N)NC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000174322084 368010135 /nfs/dbraw/zinc/01/01/35/368010135.db2.gz YVTODHQTIJUYEM-ZFWWWQNUSA-N 1 0 271.364 2.069 50 30 CEEARO Cn1ccnc1CCC[N@H+](C)Cc1ccc(C#N)cc1 ZINC000215188695 370172997 /nfs/dbraw/zinc/17/29/97/370172997.db2.gz ACMAWMRJIHITAZ-UHFFFAOYSA-N 1 0 268.364 2.356 50 30 CEEARO CC(C)[N@@H+]1CCN(Cc2cc(C#CCO)cs2)C[C@@H]1C ZINC000215325208 370174728 /nfs/dbraw/zinc/17/47/28/370174728.db2.gz OOCLDDOYTIQNIX-AWEZNQCLSA-N 1 0 292.448 2.006 50 30 CEEARO C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](c2ccccc2)C1)C1CC1 ZINC000229203238 370420519 /nfs/dbraw/zinc/42/05/19/370420519.db2.gz MMVDZPGYUYUCOQ-CRAIPNDOSA-N 1 0 297.402 2.284 50 30 CEEARO C(=NNC1=NCCCCC1)c1ccc2c(c1)OCCO2 ZINC000254508393 371537129 /nfs/dbraw/zinc/53/71/29/371537129.db2.gz LRJPJCXXLWSBOS-UHFFFAOYSA-N 1 0 273.336 2.354 50 30 CEEARO CCCCCCNC(=[NH2+])NCc1nc(C)cs1 ZINC000071847220 256878945 /nfs/dbraw/zinc/87/89/45/256878945.db2.gz RLSGJAAIFSZGDU-UHFFFAOYSA-N 1 0 254.403 2.436 50 30 CEEARO [NH2+]=C(NCCCCOC1CCCCCC1)N1CCOCC1 ZINC000097012217 256890190 /nfs/dbraw/zinc/89/01/90/256890190.db2.gz HMTHSCAWVVMEJB-UHFFFAOYSA-N 1 0 297.443 2.153 50 30 CEEARO CC[C@H](C)NC(=O)CC[NH2+]CC(C)(C)CCC#N ZINC000071921706 394589776 /nfs/dbraw/zinc/58/97/76/394589776.db2.gz IVIJGZWMUSJYHC-LBPRGKRZSA-N 1 0 253.390 2.211 50 30 CEEARO C[NH+]=C(NCC1(c2ccc(F)cc2)CC1)NC1CC1 ZINC000072270957 394597557 /nfs/dbraw/zinc/59/75/57/394597557.db2.gz UJZFOVVWQOGJIL-UHFFFAOYSA-N 1 0 261.344 2.185 50 30 CEEARO Cc1cccc2[nH]cc(CC[NH+]=C(N(C)C)N(C)C)c21 ZINC000095948362 394674430 /nfs/dbraw/zinc/67/44/30/394674430.db2.gz HGUGENDPJWPLGM-UHFFFAOYSA-N 1 0 272.396 2.498 50 30 CEEARO Cc1cccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)c1 ZINC000004954675 170045365 /nfs/dbraw/zinc/04/53/65/170045365.db2.gz RVIXNNAVQVFJAP-UHFFFAOYSA-N 1 0 270.336 2.495 50 30 CEEARO C=CCOc1ccc(C[NH2+][C@H](CC)CO)cc1OC ZINC000006542135 170211785 /nfs/dbraw/zinc/21/17/85/170211785.db2.gz SNHWFUGLMSWQCS-CYBMUJFWSA-N 1 0 265.353 2.121 50 30 CEEARO CC(C)[NH+]1CCC(NC(=O)c2ccc(C#N)cc2)CC1 ZINC000009500167 170379282 /nfs/dbraw/zinc/37/92/82/170379282.db2.gz DZNVZLMIPNOPHA-UHFFFAOYSA-N 1 0 271.364 2.161 50 30 CEEARO CC[NH+](CC)CCNCC#CCOc1ccc(OC)cc1 ZINC000020272629 171127245 /nfs/dbraw/zinc/12/72/45/171127245.db2.gz GPWCQDZBYUJXPO-UHFFFAOYSA-N 1 0 290.407 2.009 50 30 CEEARO O[C@H](C[NH2+]CC#Cc1ccccc1)c1ccccc1 ZINC000020500606 171227295 /nfs/dbraw/zinc/22/72/95/171227295.db2.gz RKEFZFGTHBMRMX-QGZVFWFLSA-N 1 0 251.329 2.361 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]CCOc2ccccc2C#N)c1 ZINC000069534732 175838133 /nfs/dbraw/zinc/83/81/33/175838133.db2.gz MULPBOIRDSHVPJ-AWEZNQCLSA-N 1 0 284.363 2.120 50 30 CEEARO CC(C)c1nc(NCC[NH3+])c(C#N)c2c1COC(C)(C)C2 ZINC000004785950 276065051 /nfs/dbraw/zinc/06/50/51/276065051.db2.gz ITJHGBOWUZVCAE-UHFFFAOYSA-N 1 0 288.395 2.299 50 30 CEEARO CCCc1nc(NCC[NH3+])c(C#N)c2c1COC(C)(C)C2 ZINC000022862708 276296389 /nfs/dbraw/zinc/29/63/89/276296389.db2.gz QEOJZOGLMSYWGS-UHFFFAOYSA-N 1 0 288.395 2.128 50 30 CEEARO C#CCSCC[NH2+][C@@H]1[C@H]2CCO[C@@H]2C12CCCC2 ZINC000097034714 277696257 /nfs/dbraw/zinc/69/62/57/277696257.db2.gz IUJMPZJVYXZHRC-MCIONIFRSA-N 1 0 265.422 2.290 50 30 CEEARO O=[N+]([O-])c1ccccc1C#CC#CC[NH+]1CCCCC1 ZINC000020494574 280374331 /nfs/dbraw/zinc/37/43/31/280374331.db2.gz SHXNBBJYHPLSJM-UHFFFAOYSA-N 1 0 268.316 2.436 50 30 CEEARO CNC(=[NH2+])NCc1ccc(Oc2cccnc2)c(F)c1 ZINC000058184922 518570144 /nfs/dbraw/zinc/57/01/44/518570144.db2.gz AIDBZEWYKWDLEY-UHFFFAOYSA-N 1 0 274.299 2.047 50 30 CEEARO C=C(C)C[NH2+]C[C@@]1(O)CCCN(CC2CCCCC2)C1=O ZINC000012469637 518608372 /nfs/dbraw/zinc/60/83/72/518608372.db2.gz XOLLRBMFCOFHCF-KRWDZBQOSA-N 1 0 294.439 2.086 50 30 CEEARO N#C[C@H]1CC[C@@H]([NH2+]Cc2cnc(Br)cn2)C1 ZINC000864086962 646894293 /nfs/dbraw/zinc/89/42/93/646894293.db2.gz MKRLTMZUGIZHJD-DTWKUNHWSA-N 1 0 281.157 2.021 50 30 CEEARO N#Cc1cccc(C[NH2+]CCO[C@@H]2CCCCO2)c1 ZINC000585085405 813668264 /nfs/dbraw/zinc/66/82/64/813668264.db2.gz GDJUFMICCYUBMC-OAHLLOKOSA-N 1 0 260.337 2.191 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(F)cc2)cc1 ZINC000004318639 230368843 /nfs/dbraw/zinc/36/88/43/230368843.db2.gz IJTMJHHKHSKANG-UHFFFAOYSA-N 1 0 288.278 2.312 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccccc2)cc1 ZINC000012655418 230371044 /nfs/dbraw/zinc/37/10/44/230371044.db2.gz SBPPSIQHCKRXSP-UHFFFAOYSA-N 1 0 284.315 2.101 50 30 CEEARO C[C@H]1CCC[C@@H](CO)[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000096499929 230384301 /nfs/dbraw/zinc/38/43/01/230384301.db2.gz AUBWMVDGHZTKAM-FZMZJTMJSA-N 1 0 262.328 2.433 50 30 CEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1C)CC(C)C ZINC000036099849 361828468 /nfs/dbraw/zinc/82/84/68/361828468.db2.gz UBZPBWIVMIJBLP-GOSISDBHSA-N 1 0 289.419 2.464 50 30 CEEARO N#Cc1ccccc1CN1CCC[C@H]([NH+]2CCCC2)C1=O ZINC000075403497 539236745 /nfs/dbraw/zinc/23/67/45/539236745.db2.gz JSZNCBWAFCAPSW-INIZCTEOSA-N 1 0 283.375 2.145 50 30 CEEARO C=CCn1ccc2ccn(CC[NH+]3CCCCC3)c(=O)c21 ZINC000065224762 343696684 /nfs/dbraw/zinc/69/66/84/343696684.db2.gz PKHVJKCNRNOJKV-UHFFFAOYSA-N 1 0 285.391 2.475 50 30 CEEARO CC[NH+]=C(NCc1noc(C)n1)NC1CCC(C)(C)CC1 ZINC000088964715 344115024 /nfs/dbraw/zinc/11/50/24/344115024.db2.gz APRMQVSSAGHBBF-UHFFFAOYSA-N 1 0 293.415 2.402 50 30 CEEARO Cn1cc([C@@H]2OCC[C@@H]2C[NH2+]Cc2ccc(C#N)cc2)cn1 ZINC000089755298 344128354 /nfs/dbraw/zinc/12/83/54/344128354.db2.gz JZIXMIKIBNEGMY-NVXWUHKLSA-N 1 0 296.374 2.159 50 30 CEEARO COc1cc(C#N)ccc1C[N@@H+]1[C@H](C)CCC[C@H]1CO ZINC000097235659 344244000 /nfs/dbraw/zinc/24/40/00/344244000.db2.gz BDFSSPPEJHODQP-DOMZBBRYSA-N 1 0 274.364 2.302 50 30 CEEARO CCC[N@@H+]1CC[C@@H](CNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000053753692 362499944 /nfs/dbraw/zinc/49/99/44/362499944.db2.gz DOXDKAQWLCUEHL-AWEZNQCLSA-N 1 0 286.379 2.412 50 30 CEEARO N#Cc1csc(C[N@@H+]2CCC[C@H]2Cn2cccn2)c1 ZINC000611269770 347760754 /nfs/dbraw/zinc/76/07/54/347760754.db2.gz HWUZELXOGSGVJY-ZDUSSCGKSA-N 1 0 272.377 2.481 50 30 CEEARO C=CC[C@@]1(CO)CCC[N@H+](CC2CCOCC2)C1 ZINC000091997404 180302753 /nfs/dbraw/zinc/30/27/53/180302753.db2.gz KOWGTCMVSADWLM-OAHLLOKOSA-N 1 0 253.386 2.064 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]Cc2cccc(C#N)c2)c1 ZINC000069458761 362971256 /nfs/dbraw/zinc/97/12/56/362971256.db2.gz GUXIZAOSXNGGLL-CYBMUJFWSA-N 1 0 254.337 2.242 50 30 CEEARO CCNC(NCCCn1cnc2ccccc21)=[NH+]CC ZINC000069982983 363017172 /nfs/dbraw/zinc/01/71/72/363017172.db2.gz IYILILAOMVGFOK-UHFFFAOYSA-N 1 0 273.384 2.001 50 30 CEEARO C=CCNC(NCc1cccnc1N(C)C)=[NH+]CC(C)C ZINC000073277321 363209735 /nfs/dbraw/zinc/20/97/35/363209735.db2.gz ZUBGOWYRNNXEIE-UHFFFAOYSA-N 1 0 289.427 2.025 50 30 CEEARO N#Cc1ccc(N2CCC[C@H]2C[NH+]2CCCCC2)nc1 ZINC000160443457 283159794 /nfs/dbraw/zinc/15/97/94/283159794.db2.gz DSEJYLGEYNQQEE-HNNXBMFYSA-N 1 0 270.380 2.408 50 30 CEEARO Cc1[nH]c(C[N@@H+]2CCC[C@H](c3ncc[nH]3)C2)cc1C#N ZINC000670447676 540413951 /nfs/dbraw/zinc/41/39/51/540413951.db2.gz JLXLUHHPWILMHC-LBPRGKRZSA-N 1 0 269.352 2.298 50 30 CEEARO Cc1c(CN2C[C@H]3CCC[C@@H](C2)[N@H+](C)C3)cc(C#N)n1C ZINC000670473098 540429697 /nfs/dbraw/zinc/42/96/97/540429697.db2.gz VHXQSYWGIBRQAF-HOCLYGCPSA-N 1 0 286.423 2.121 50 30 CEEARO Cc1ccc(C)c(NC(=O)C[n+]2ccc(N(C)C)cc2)c1 ZINC000003252094 361270907 /nfs/dbraw/zinc/27/09/07/361270907.db2.gz CKAPUTLQCQCIRU-UHFFFAOYSA-O 1 0 284.383 2.296 50 30 CEEARO CCOC(=O)C[N+](CC)(CC)CC#Cc1ccccc1 ZINC000004349167 361313689 /nfs/dbraw/zinc/31/36/89/361313689.db2.gz CETFZGNQKJNYGK-UHFFFAOYSA-N 1 0 274.384 2.458 50 30 CEEARO C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccccc2C#N)C1 ZINC000007811421 361339982 /nfs/dbraw/zinc/33/99/82/361339982.db2.gz XCGSAWQCBYEXOU-STQMWFEESA-N 1 0 271.364 2.475 50 30 CEEARO C[C@@H](O)[C@H]1CCCC[N@@H+]1CCOc1ccccc1C#N ZINC000084636450 363817256 /nfs/dbraw/zinc/81/72/56/363817256.db2.gz HDRHCVFYBUSSEF-UKRRQHHQSA-N 1 0 274.364 2.172 50 30 CEEARO C=CCCC[C@H](C)[NH+]1CCN(CC(C)(C)O)CC1 ZINC000095459864 364386037 /nfs/dbraw/zinc/38/60/37/364386037.db2.gz ZDDTUTWRPPOAKY-AWEZNQCLSA-N 1 0 254.418 2.120 50 30 CEEARO CN1CC[NH+](CCCSc2ccccc2C#N)CC1 ZINC000097098583 364449074 /nfs/dbraw/zinc/44/90/74/364449074.db2.gz RGJFIGFDERIACY-UHFFFAOYSA-N 1 0 275.421 2.288 50 30 CEEARO N#Cc1ccc(OCC[NH2+][C@H]2CCCSC2)cc1 ZINC000097370923 364492415 /nfs/dbraw/zinc/49/24/15/364492415.db2.gz MYIUNGSWGZOFQS-ZDUSSCGKSA-N 1 0 262.378 2.422 50 30 CEEARO CN1CCC/C1=[NH+]\C(=N\c1ccccc1)N1CCOCC1 ZINC000100371465 364544852 /nfs/dbraw/zinc/54/48/52/364544852.db2.gz OPPLDIXFHYTSSR-YQFKSOGVSA-N 1 0 286.379 2.130 50 30 in-man CEEARO CCN(CCC#N)C(=O)C[NH2+][C@@H]1CCC[C@H](C)[C@H]1C ZINC000241809953 370784506 /nfs/dbraw/zinc/78/45/06/370784506.db2.gz SBWPFULQOAGNCE-BFHYXJOUSA-N 1 0 265.401 2.163 50 30 CEEARO N#Cc1ccc(NC(=O)N[C@H]2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000242284661 370786850 /nfs/dbraw/zinc/78/68/50/370786850.db2.gz YIRHHZSJHNXRFU-GJZGRUSLSA-N 1 0 284.363 2.307 50 30 CEEARO N#Cc1ccc([N+](=O)[O-])cc1NCC[N@H+]1CC=CCC1 ZINC000225462027 370296542 /nfs/dbraw/zinc/29/65/42/370296542.db2.gz BLWQUFBKFMXPQA-UHFFFAOYSA-N 1 0 272.308 2.140 50 30 CEEARO C#CCOc1ccc(C[NH2+][C@H](C)[C@H]2CCOC2)cc1 ZINC000266143573 190234742 /nfs/dbraw/zinc/23/47/42/190234742.db2.gz HVHUZFPXMBKLIC-HIFRSBDPSA-N 1 0 259.349 2.213 50 30 CEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000036103273 394494805 /nfs/dbraw/zinc/49/48/05/394494805.db2.gz LACVBZWLUPGDKY-KRWDZBQOSA-N 1 0 299.370 2.293 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2c(C)noc2C)CC1 ZINC000071880065 394589764 /nfs/dbraw/zinc/58/97/64/394589764.db2.gz OVGDULGBUKSHMX-UHFFFAOYSA-N 1 0 292.383 2.453 50 30 CEEARO CCC#CC[N@@H+]1CC[C@@]2(C1)CCCN(C(C)C)C2=O ZINC000091391170 394656658 /nfs/dbraw/zinc/65/66/58/394656658.db2.gz AJNYJSZDAZCUQD-MRXNPFEDSA-N 1 0 262.397 2.123 50 30 CEEARO C#CCCCCNC(=O)[C@@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000108104498 400267534 /nfs/dbraw/zinc/26/75/34/400267534.db2.gz WTRYTKPRKBFTPW-HZSPNIEDSA-N 1 0 250.386 2.167 50 30 CEEARO C=CC[NH2+]CC(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000005094527 170065813 /nfs/dbraw/zinc/06/58/13/170065813.db2.gz LNDINPSVVZTXBC-UHFFFAOYSA-N 1 0 262.397 2.095 50 30 CEEARO Cn1cc[n+](CC(=O)c2ccc3ccccc3c2)c1 ZINC000005888329 170150207 /nfs/dbraw/zinc/15/02/07/170150207.db2.gz GAPNJJHULKFSAE-UHFFFAOYSA-N 1 0 251.309 2.349 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000011910141 170458028 /nfs/dbraw/zinc/45/80/28/170458028.db2.gz DVKRVYFIISAGFN-HNNXBMFYSA-N 1 0 258.365 2.343 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000071875433 176285018 /nfs/dbraw/zinc/28/50/18/176285018.db2.gz ZWRDRZKBFNLGDV-MRXNPFEDSA-N 1 0 266.348 2.419 50 30 CEEARO CN(c1cccnn1)C1CC[NH+]([C@@H]2CC[C@@H](C#N)C2)CC1 ZINC000278651120 263049328 /nfs/dbraw/zinc/04/93/28/263049328.db2.gz PUJVHYKOGNCOFB-UKRRQHHQSA-N 1 0 285.395 2.069 50 30 CEEARO CCC#CC[N@@H+]1CC[C@]2(C1)CCCN(C(C)C)C2=O ZINC000091391171 276200590 /nfs/dbraw/zinc/20/05/90/276200590.db2.gz AJNYJSZDAZCUQD-INIZCTEOSA-N 1 0 262.397 2.123 50 30 CEEARO C#CCNC(=O)CC[NH2+][C@@H](c1ccc(OC)cc1)C(C)C ZINC000271670512 277689411 /nfs/dbraw/zinc/68/94/11/277689411.db2.gz IIPCREQCSRYVGQ-QGZVFWFLSA-N 1 0 288.391 2.121 50 30 CEEARO N#Cc1nccc(NC[C@H](c2cccs2)[NH+]2CCCC2)n1 ZINC000581101653 322369034 /nfs/dbraw/zinc/36/90/34/322369034.db2.gz BKJOYTYLYFSCGV-GFCCVEGCSA-N 1 0 299.403 2.081 50 30 CEEARO C=CC[N+]1(CC#Cc2ccc(C)cc2)CCOCC1 ZINC000000492514 519120790 /nfs/dbraw/zinc/12/07/90/519120790.db2.gz ISKGZEARPPXHKR-UHFFFAOYSA-N 1 0 256.369 2.380 50 30 CEEARO C=CC[NH2+]Cc1ccc(OCc2nc(C)no2)c(OC)c1 ZINC000035287256 526664430 /nfs/dbraw/zinc/66/44/30/526664430.db2.gz FTLLFAZKWCWDGU-UHFFFAOYSA-N 1 0 289.335 2.241 50 30 CEEARO C=CCN1CC[N@@H+]([C@H](C)Cc2ccc(F)cc2)CCC1=O ZINC000012330273 643076907 /nfs/dbraw/zinc/07/69/07/643076907.db2.gz WFANJEBQYNGMKF-CQSZACIVSA-N 1 0 290.382 2.477 50 30 CEEARO C#CCCC1(CCC(=O)NC(C)(C)C[NH+]2CCCC2)N=N1 ZINC000952880193 815074595 /nfs/dbraw/zinc/07/45/95/815074595.db2.gz CUOUFNUYLDAUKP-UHFFFAOYSA-N 1 0 290.411 2.333 50 30 CEEARO C=CCC[NH+]1CCC(CNC(=O)c2ccoc2)CC1 ZINC000952960864 815079466 /nfs/dbraw/zinc/07/94/66/815079466.db2.gz DPILTAGCWMRBNP-UHFFFAOYSA-N 1 0 262.353 2.298 50 30 CEEARO CC[C@@H](CC#N)NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1c1ccccc1 ZINC000585089551 813671563 /nfs/dbraw/zinc/67/15/63/813671563.db2.gz WLHSFMFWDWRXFH-ARFHVFGLSA-N 1 0 285.391 2.488 50 30 CEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(C)cc1)C(C)C ZINC000036101811 361829104 /nfs/dbraw/zinc/82/91/04/361829104.db2.gz NHTORMOUPPGABR-QGZVFWFLSA-N 1 0 275.392 2.216 50 30 CEEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)C(=O)N1CCCCC1 ZINC000037749371 361928800 /nfs/dbraw/zinc/92/88/00/361928800.db2.gz IFVQXUUQPAELSF-CYBMUJFWSA-N 1 0 271.364 2.049 50 30 CEEARO C[C@H]([NH2+]C[C@@H](O)c1ccncc1)c1ccc(C#N)cc1 ZINC000097034778 185157496 /nfs/dbraw/zinc/15/74/96/185157496.db2.gz AXKHYURRCDHXPM-BLLLJJGKSA-N 1 0 267.332 2.337 50 30 CEEARO C=CCOc1ccccc1COC[C@@H](O)C[NH2+]C(C)C ZINC000075260117 343844000 /nfs/dbraw/zinc/84/40/00/343844000.db2.gz FXSGRRIUVZESEA-HNNXBMFYSA-N 1 0 279.380 2.127 50 30 CEEARO C[C@@H](Cn1cccn1)[NH2+]Cc1ccc(C#N)cc1F ZINC000049076201 362333114 /nfs/dbraw/zinc/33/31/14/362333114.db2.gz MOJKYUYPUVLNFC-NSHDSACASA-N 1 0 258.300 2.072 50 30 CEEARO Cc1cc(Cl)cc(C(=O)NC2(C#N)CC[NH+](C)CC2)c1 ZINC000127312784 187296133 /nfs/dbraw/zinc/29/61/33/187296133.db2.gz AZCIRTKBESWKHX-UHFFFAOYSA-N 1 0 291.782 2.366 50 30 CEEARO N#Cc1ccc(NCC(=O)OC[C@H]2CCCCC[NH2+]2)cc1 ZINC000585139224 345007728 /nfs/dbraw/zinc/00/77/28/345007728.db2.gz JPSHTHGWUNCQMV-OAHLLOKOSA-N 1 0 287.363 2.046 50 30 CEEARO CC(C)[N@@H+]1CCN(Cc2cccc(C#N)c2)C[C@H]1C ZINC000067743725 362922946 /nfs/dbraw/zinc/92/29/46/362922946.db2.gz QZCXZACWYRZHFW-CQSZACIVSA-N 1 0 257.381 2.473 50 30 CEEARO CCc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[NH2+]2)on1 ZINC000071754157 363111540 /nfs/dbraw/zinc/11/15/40/363111540.db2.gz QZYJGRPRLKCDHC-GXSJLCMTSA-N 1 0 295.346 2.102 50 30 CEEARO CCCCC(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164427 363447188 /nfs/dbraw/zinc/44/71/88/363447188.db2.gz ALTKYTOVSPKAOA-UHFFFAOYSA-N 1 0 252.402 2.415 50 30 CEEARO CCc1cccc2c(CCNC(NC)=[NH+]C)c[nH]c21 ZINC000075610558 363478236 /nfs/dbraw/zinc/47/82/36/363478236.db2.gz BKFQCGYZGHUSCI-UHFFFAOYSA-N 1 0 258.369 2.068 50 30 CEEARO N#Cc1ccccc1OCCOCC[NH2+]C1CCCC1 ZINC000002191197 361230246 /nfs/dbraw/zinc/23/02/46/361230246.db2.gz FBZWYVUMEGYIOZ-UHFFFAOYSA-N 1 0 274.364 2.486 50 30 CEEARO Cc1cccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCCC3)c1 ZINC000012631358 361394771 /nfs/dbraw/zinc/39/47/71/361394771.db2.gz UEFCYPAHBXDIQQ-UHFFFAOYSA-N 1 0 297.362 2.015 50 30 CEEARO C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CCCCCC1 ZINC000029166563 361682175 /nfs/dbraw/zinc/68/21/75/361682175.db2.gz JGYZOOKLTAPANL-INIZCTEOSA-N 1 0 277.412 2.449 50 30 CEEARO C=CCc1c(C)[nH+]c(N)nc1N(C)Cc1nc(C)cs1 ZINC000091574931 364071478 /nfs/dbraw/zinc/07/14/78/364071478.db2.gz FRMHNTDOAAKOTI-UHFFFAOYSA-N 1 0 289.408 2.497 50 30 CEEARO C[C@H](Nc1cc[nH+]c(CC#N)c1)C(=O)N1CCCC[C@@H]1C ZINC000095455275 364385590 /nfs/dbraw/zinc/38/55/90/364385590.db2.gz DXNOJXJLJVZLTM-STQMWFEESA-N 1 0 286.379 2.349 50 30 CEEARO C=CCc1c(C)[nH+]c(N)nc1N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000095377353 364351806 /nfs/dbraw/zinc/35/18/06/364351806.db2.gz HQGAXAIHPJOLIN-BETUJISGSA-N 1 0 270.380 2.498 50 30 CEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)[C@@H]1CCCO1 ZINC000097111530 364454793 /nfs/dbraw/zinc/45/47/93/364454793.db2.gz MPDGKIXQPHIBTH-WFASDCNBSA-N 1 0 260.337 2.094 50 30 CEEARO CCCC[N@H+](C)C[C@H](C)NC(=O)c1cc(C#N)cs1 ZINC000241371328 370781343 /nfs/dbraw/zinc/78/13/43/370781343.db2.gz MMRQOKKCXNMQQY-NSHDSACASA-N 1 0 279.409 2.470 50 30 CEEARO C=CCOCCCOC(=O)C[C@@H](C[NH3+])CC(C)C ZINC000408525562 375511181 /nfs/dbraw/zinc/51/11/81/375511181.db2.gz BHLUHEAHBAQQMD-ZDUSSCGKSA-N 1 0 257.374 2.133 50 30 CEEARO C#C[C@H](NC(=O)NC1CC[NH+](C2CCCC2)CC1)C(C)C ZINC000253428348 533326038 /nfs/dbraw/zinc/32/60/38/533326038.db2.gz KODPBBNWFZINFF-INIZCTEOSA-N 1 0 291.439 2.350 50 30 CEEARO C#CCNC(=O)C[NH2+][C@H](c1ccccc1)C(C)(C)C ZINC000054397159 394560284 /nfs/dbraw/zinc/56/02/84/394560284.db2.gz BJRGAQHZYFVVMH-OAHLLOKOSA-N 1 0 258.365 2.113 50 30 CEEARO C=CCn1cc(C[NH2+]CCCc2csc(N)n2)c(C)n1 ZINC000055392989 394560733 /nfs/dbraw/zinc/56/07/33/394560733.db2.gz OTPSMJZPEPBVJF-UHFFFAOYSA-N 1 0 291.424 2.139 50 30 CEEARO NC(COc1ccccc1)=NOCCOc1ccccc1 ZINC000058078699 394563689 /nfs/dbraw/zinc/56/36/89/394563689.db2.gz GPJNVMONXIREMW-UHFFFAOYSA-N 1 0 286.331 2.433 50 30 CEEARO C[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@H]1[NH+](C)C ZINC000108120416 400267496 /nfs/dbraw/zinc/26/74/96/400267496.db2.gz REIIAJVNNCQOSF-RHSMWYFYSA-N 1 0 287.407 2.209 50 30 CEEARO C[C@@H](O)C[C@@H](C[NH+]=C(N(C)C)N(C)C)c1ccccc1 ZINC000097014554 287099358 /nfs/dbraw/zinc/09/93/58/287099358.db2.gz LHVOBVFHUOGYRD-HIFRSBDPSA-N 1 0 277.412 2.020 50 30 CEEARO C=CCOc1ccc2ccccc2c1C[NH2+]CCO ZINC000006313011 170190286 /nfs/dbraw/zinc/19/02/86/170190286.db2.gz NFTQGQNGNNQTSO-UHFFFAOYSA-N 1 0 257.333 2.487 50 30 CEEARO COc1ccc(C=N[n+]2cnn(Cc3ccccc3)c2)cc1 ZINC000039941812 174176466 /nfs/dbraw/zinc/17/64/66/174176466.db2.gz HKVXGMIVUSXDDS-WQRHYEAKSA-N 1 0 293.350 2.110 50 30 CEEARO C=CC[NH+](CC=C)C[C@@H](O)COCc1ccccc1F ZINC000044866812 175267465 /nfs/dbraw/zinc/26/74/65/175267465.db2.gz GUWBPAPRUVFNBW-OAHLLOKOSA-N 1 0 279.355 2.377 50 30 CEEARO C[NH+](C)[C@@H](CNc1ncccc1C#N)c1ccco1 ZINC000067949220 273805558 /nfs/dbraw/zinc/80/55/58/273805558.db2.gz YXIQGUJZIZHMBB-LBPRGKRZSA-N 1 0 256.309 2.261 50 30 CEEARO COc1nccc(-c2cccc3c2CC[NH2+]C3)c1C#N ZINC000071736206 295459384 /nfs/dbraw/zinc/45/93/84/295459384.db2.gz OSYNZLOZIXQHPQ-UHFFFAOYSA-N 1 0 265.316 2.275 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)C2CCC2)CC1 ZINC000952870132 815072497 /nfs/dbraw/zinc/07/24/97/815072497.db2.gz SJYVQJRXHVKKQX-UHFFFAOYSA-N 1 0 262.397 2.028 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2cccnc2C)CC1 ZINC000952972088 815085541 /nfs/dbraw/zinc/08/55/41/815085541.db2.gz MLGWRDSIBWOTME-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO C=CCn1ncc(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)c1C ZINC000820505226 810553089 /nfs/dbraw/zinc/55/30/89/810553089.db2.gz CHJOZUCNASLCHR-AWEZNQCLSA-N 1 0 285.395 2.480 50 30 CEEARO C=CCC[C@H](O)C[N@@H+]1CC[C@H](Nc2ccccc2)C1 ZINC000095966196 185045310 /nfs/dbraw/zinc/04/53/10/185045310.db2.gz ROJIJQSQYHMHNE-HOTGVXAUSA-N 1 0 260.381 2.500 50 30 CEEARO N#Cc1ccc(CN[C@@H]2CC[N@@H+]3CCCC[C@H]23)cc1 ZINC000036996594 361880542 /nfs/dbraw/zinc/88/05/42/361880542.db2.gz QPXLAGXKYWXJSM-HZPDHXFCSA-N 1 0 255.365 2.275 50 30 CEEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCCCC1 ZINC000037749177 361928232 /nfs/dbraw/zinc/92/82/32/361928232.db2.gz MXBJLSHLRQBMQE-ZDUSSCGKSA-N 1 0 271.364 2.049 50 30 CEEARO C[C@H](OC(=O)c1ccn2c[nH+]cc2c1)C(C)(C)C#N ZINC000097034360 185156998 /nfs/dbraw/zinc/15/69/98/185156998.db2.gz INISOTUAYBOBMK-JTQLQIEISA-N 1 0 257.293 2.429 50 30 CEEARO C[N@H+](CC1CC1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083859085 344079267 /nfs/dbraw/zinc/07/92/67/344079267.db2.gz HOJBTBWQMUONBT-HNNXBMFYSA-N 1 0 269.348 2.005 50 30 CEEARO CCC[N@@H+]1CC[C@H](CNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000053753689 362499704 /nfs/dbraw/zinc/49/97/04/362499704.db2.gz DOXDKAQWLCUEHL-CQSZACIVSA-N 1 0 286.379 2.412 50 30 CEEARO CCNC(NCCCOCc1ccccc1)=[NH+]CC ZINC000058405081 362628068 /nfs/dbraw/zinc/62/80/68/362628068.db2.gz YWJUUGKBXYIMDB-UHFFFAOYSA-N 1 0 263.385 2.168 50 30 CEEARO C=CCN(CC=C)C(=O)C[N@@H+](C)[C@@H]1CCOC(C)(C)C1 ZINC000065527499 362831519 /nfs/dbraw/zinc/83/15/19/362831519.db2.gz JNDBGKKHGSEDKR-CQSZACIVSA-N 1 0 280.412 2.076 50 30 CEEARO CC(C)C[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065538627 362832761 /nfs/dbraw/zinc/83/27/61/362832761.db2.gz FDAHDKDKQDUTOQ-CYBMUJFWSA-N 1 0 258.369 2.343 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]CCOc2ccccc2C#N)c1 ZINC000069534729 362978510 /nfs/dbraw/zinc/97/85/10/362978510.db2.gz MULPBOIRDSHVPJ-CQSZACIVSA-N 1 0 284.363 2.120 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccccc1C#N)[C@H](C)n1cccn1 ZINC000069972378 363015757 /nfs/dbraw/zinc/01/57/57/363015757.db2.gz YYPARHJAXIBIEM-KGLIPLIRSA-N 1 0 284.363 2.373 50 30 CEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)[C@H](C)n1cccn1 ZINC000070018315 363021886 /nfs/dbraw/zinc/02/18/86/363021886.db2.gz IFISYMILGASBKX-KBPBESRZSA-N 1 0 284.363 2.373 50 30 CEEARO [NH2+]=C(NCCCOC1CCCC1)NC1CCCC1 ZINC000072280360 363125574 /nfs/dbraw/zinc/12/55/74/363125574.db2.gz XOJXOMFHCOROMH-UHFFFAOYSA-N 1 0 253.390 2.183 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]2CCCN(c3ncccn3)C2)c1 ZINC000042797492 283206619 /nfs/dbraw/zinc/20/66/19/283206619.db2.gz QOXNIXWXDPMYNZ-INIZCTEOSA-N 1 0 293.374 2.107 50 30 CEEARO C=CCCC(=O)N[C@@H]1CC[N@H+](CC2CCCC2)C1 ZINC000081293489 363709940 /nfs/dbraw/zinc/70/99/40/363709940.db2.gz KNVLHMZWYXNAGS-CQSZACIVSA-N 1 0 250.386 2.333 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1ccc(C#N)cc1 ZINC000003583697 361285425 /nfs/dbraw/zinc/28/54/25/361285425.db2.gz GVNNEZPEIXRXFP-GFCCVEGCSA-N 1 0 257.337 2.371 50 30 CEEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)cc1 ZINC000018222565 361517943 /nfs/dbraw/zinc/51/79/43/361517943.db2.gz YFTUJKJUAAPGQQ-UHFFFAOYSA-N 1 0 294.358 2.199 50 30 CEEARO C[C@H](O)[C@H]1CCCC[N@@H+]1CCOc1ccccc1C#N ZINC000084636449 363817207 /nfs/dbraw/zinc/81/72/07/363817207.db2.gz HDRHCVFYBUSSEF-DZGCQCFKSA-N 1 0 274.364 2.172 50 30 CEEARO N#Cc1cc(F)ccc1CN1CCN(c2cc[nH+]cc2)CC1 ZINC000095415792 364366740 /nfs/dbraw/zinc/36/67/40/364366740.db2.gz NOLLWBAFACVURJ-UHFFFAOYSA-N 1 0 296.349 2.415 50 30 CEEARO CC[C@@H](C)[C@@H]([NH2+]CC#Cc1cccc(Cl)c1)C(N)=O ZINC000095452696 364384832 /nfs/dbraw/zinc/38/48/32/364384832.db2.gz GQNSKECLPXTRRE-BXUZGUMPSA-N 1 0 278.783 2.181 50 30 CEEARO COc1ccc(C#N)cc1C[N@@H+]1[C@H](C)CCC[C@@H]1CO ZINC000095999293 364398030 /nfs/dbraw/zinc/39/80/30/364398030.db2.gz PEHRUOQLLSPVOD-IUODEOHRSA-N 1 0 274.364 2.302 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)NC[C@]2(C)CCCS2)CC1 ZINC000096467135 364424467 /nfs/dbraw/zinc/42/44/67/364424467.db2.gz AIOVVHVJJWADHY-HNNXBMFYSA-N 1 0 297.468 2.222 50 30 CEEARO Cc1ccccc1[C@H](C(C)C)[N@H+](C)CC(=O)NCC#N ZINC000112357782 364800290 /nfs/dbraw/zinc/80/02/90/364800290.db2.gz GZYXDZPYBFEPFN-INIZCTEOSA-N 1 0 273.380 2.264 50 30 CEEARO N#Cc1cccc(C[NH+]2CCC(CCC(N)=O)CC2)c1 ZINC000215326383 370174722 /nfs/dbraw/zinc/17/47/22/370174722.db2.gz MHTGKUAJINALHM-UHFFFAOYSA-N 1 0 271.364 2.036 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000229132211 370419942 /nfs/dbraw/zinc/41/99/42/370419942.db2.gz GVTPPSNDJLACEQ-VNHYZAJKSA-N 1 0 265.401 2.161 50 30 CEEARO N#Cc1cccc(C[N@H+]2C[C@@H](CO)[C@H](c3ccccn3)C2)c1 ZINC000253408252 371516259 /nfs/dbraw/zinc/51/62/59/371516259.db2.gz KNSIULRKEAKOKD-DLBZAZTESA-N 1 0 293.370 2.161 50 30 CEEARO C[NH+](C)Cc1ccc(-c2cnc3c(C#N)cnn3c2)cc1 ZINC000426425206 377404517 /nfs/dbraw/zinc/40/45/17/377404517.db2.gz IWJSRKBKBBLZEG-UHFFFAOYSA-N 1 0 277.331 2.330 50 30 CEEARO C[N+]1(CC(=O)OCCCC2CCCCC2)CCOCC1 ZINC000002362738 260009136 /nfs/dbraw/zinc/00/91/36/260009136.db2.gz IEFJVCQHUUOHNN-UHFFFAOYSA-N 1 0 284.420 2.367 50 30 CEEARO [NH2+]=C(NCC1(c2ccccc2Cl)CC1)N1CCOCC1 ZINC000195547066 130745916 /nfs/dbraw/zinc/74/59/16/130745916.db2.gz CKMYPKCQJYLXNI-UHFFFAOYSA-N 1 0 293.798 2.019 50 30 CEEARO Cc1nnc(N2CCC(CC[NH+](C)C)CC2)c(C#N)c1C ZINC000071819398 134977294 /nfs/dbraw/zinc/97/72/94/134977294.db2.gz DLMUWDOUCXZMSX-UHFFFAOYSA-N 1 0 287.411 2.133 50 30 CEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1C)CC(C)C ZINC000036099847 394494854 /nfs/dbraw/zinc/49/48/54/394494854.db2.gz UBZPBWIVMIJBLP-SFHVURJKSA-N 1 0 289.419 2.464 50 30 CEEARO C=CCn1cc(C[NH2+]Cc2ccc3c(c2)OCO3)c(C)n1 ZINC000055307002 394561206 /nfs/dbraw/zinc/56/12/06/394561206.db2.gz GSLZHADWPSDPCA-UHFFFAOYSA-N 1 0 285.347 2.396 50 30 CEEARO C=CCn1cc(C[NH2+]CC2(Cn3ccnc3)CC2)c(C)n1 ZINC000055271426 394561397 /nfs/dbraw/zinc/56/13/97/394561397.db2.gz XAKJBVPZNAUWQL-UHFFFAOYSA-N 1 0 285.395 2.144 50 30 CEEARO C=CCNC(=O)C[N@@H+](CCc1cccc(F)c1)C1CC1 ZINC000071905312 394590581 /nfs/dbraw/zinc/59/05/81/394590581.db2.gz GYPBLRPOFWXUNC-UHFFFAOYSA-N 1 0 276.355 2.135 50 30 CEEARO CC(C)CC(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000075165107 394611505 /nfs/dbraw/zinc/61/15/05/394611505.db2.gz KETQIAZFPGRFBC-UHFFFAOYSA-N 1 0 272.392 2.284 50 30 CEEARO C=CCOc1ccc(OCCCN2CCOCC2)cc1 ZINC000020653180 171268787 /nfs/dbraw/zinc/26/87/87/171268787.db2.gz XORWZWBIXMNJSA-UHFFFAOYSA-N 1 0 277.364 2.353 50 30 CEEARO CN(C)C(=[NH+]Cc1cccc(OCC(F)F)c1)N(C)C ZINC000252500580 329529156 /nfs/dbraw/zinc/52/91/56/329529156.db2.gz SYIYHAJWXPQPAI-UHFFFAOYSA-N 1 0 285.338 2.310 50 30 CEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccs1 ZINC000328579928 329547988 /nfs/dbraw/zinc/54/79/88/329547988.db2.gz RVVYUMILBJIUNY-QBFSEMIESA-N 1 0 287.389 2.455 50 30 CEEARO C=CCn1cc(C[NH2+][C@H](CC)c2ccnn2C)c(C)n1 ZINC000055060613 519282958 /nfs/dbraw/zinc/28/29/58/519282958.db2.gz ZGDBNGSXOKWRGC-CQSZACIVSA-N 1 0 273.384 2.352 50 30 CEEARO C[N@@H+](Cc1ccc(C#CCCO)cc1)C[C@@H]1CCCCO1 ZINC000049613690 523203033 /nfs/dbraw/zinc/20/30/33/523203033.db2.gz CBCSVFULXJVKOV-SFHVURJKSA-N 1 0 287.403 2.421 50 30 CEEARO C#CCCC1(CCC(=O)N2CC[NH+](C3CCC3)CC2)N=N1 ZINC000952882070 815075903 /nfs/dbraw/zinc/07/59/03/815075903.db2.gz LFYIKADWRDNNQL-UHFFFAOYSA-N 1 0 288.395 2.039 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@@H]2CCCC[N@H+]2CC)N=N1 ZINC000952880484 815074561 /nfs/dbraw/zinc/07/45/61/815074561.db2.gz GFOPMUOFIISPQZ-AWEZNQCLSA-N 1 0 290.411 2.333 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@@H]2CC[N@@H+](C(C)C)C2)N=N1 ZINC000952882058 815075564 /nfs/dbraw/zinc/07/55/64/815075564.db2.gz OYLPAXJPNMUCHY-AWEZNQCLSA-N 1 0 290.411 2.189 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(F)c2)cc1 ZINC000004171303 230368618 /nfs/dbraw/zinc/36/86/18/230368618.db2.gz OCHSYIDTCSECBX-UHFFFAOYSA-N 1 0 288.278 2.312 50 30 CEEARO Cc1ccc(NC(=O)C[n+]2cc3ccccc3cn2)cc1 ZINC000048544822 343531530 /nfs/dbraw/zinc/53/15/30/343531530.db2.gz UJRABVMZWIKBES-UHFFFAOYSA-O 1 0 278.335 2.469 50 30 CEEARO [NH2+]=C(NCCCc1ccccc1)NCCc1ccccn1 ZINC000075127862 343839649 /nfs/dbraw/zinc/83/96/49/343839649.db2.gz UOJNIYMONZZIDD-UHFFFAOYSA-N 1 0 282.391 2.161 50 30 CEEARO C[NH+]=C(Nc1cc(OC)c(OC)c(OC)c1)N[C@@H]1C[C@H]1C ZINC000075611795 343859555 /nfs/dbraw/zinc/85/95/55/343859555.db2.gz JRXDGFBAWSJKBX-MWLCHTKSSA-N 1 0 293.367 2.108 50 30 CEEARO C[C@@H]1CCC[C@@]1(C#N)NC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000097376667 344245422 /nfs/dbraw/zinc/24/54/22/344245422.db2.gz FWAZMCJEQQEGFK-XPKDYRNWSA-N 1 0 275.396 2.059 50 30 CEEARO C[C@@](C#N)(NC(=O)C[NH2+][C@@H]1CCCCC1(C)C)C1CC1 ZINC000097099841 344242621 /nfs/dbraw/zinc/24/26/21/344242621.db2.gz IGKZGQPBRXEFPR-CJNGLKHVSA-N 1 0 277.412 2.353 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N(C)[C@H]2CCc3ccccc32)CC1 ZINC000050028175 362390253 /nfs/dbraw/zinc/39/02/53/362390253.db2.gz XPAHHLQEONATID-SFHVURJKSA-N 1 0 296.414 2.478 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(F)cc2C)CC1 ZINC000050028143 362390290 /nfs/dbraw/zinc/39/02/90/362390290.db2.gz HTOCXGLFJYZTNY-UHFFFAOYSA-N 1 0 274.339 2.418 50 30 CEEARO N#Cc1cc2n(n1)CCC[N@@H+](C1Cc3ccccc3C1)C2 ZINC000584889169 344998729 /nfs/dbraw/zinc/99/87/29/344998729.db2.gz GEJJCSWGLCVLJS-UHFFFAOYSA-N 1 0 278.359 2.128 50 30 CEEARO CNC(=[NH2+])NC[C@H](c1cccc(Cl)c1)N1CCCC1 ZINC000058184951 362610981 /nfs/dbraw/zinc/61/09/81/362610981.db2.gz UUMNGRIHEQRTJD-CYBMUJFWSA-N 1 0 280.803 2.011 50 30 CEEARO C=C(C)C[NH+]1CCC(CC(=O)N2CCCC2)CC1 ZINC000061048528 362675956 /nfs/dbraw/zinc/67/59/56/362675956.db2.gz UCYDVFFJTNWSPQ-UHFFFAOYSA-N 1 0 250.386 2.287 50 30 CEEARO C=CCNC(=O)C1([NH2+]Cc2c(C)noc2C)CCCCC1 ZINC000085908634 179197100 /nfs/dbraw/zinc/19/71/00/179197100.db2.gz OACKRFTVANYFFA-UHFFFAOYSA-N 1 0 291.395 2.386 50 30 CEEARO C=CCn1ncc(CN2C[C@H]([NH+](C)C)[C@@H](C3CC3)C2)c1C ZINC000091645928 180214994 /nfs/dbraw/zinc/21/49/94/180214994.db2.gz OYIJKVYPESQJDP-SJORKVTESA-N 1 0 288.439 2.150 50 30 CEEARO COCC[C@]1(CO)CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000092003941 180304217 /nfs/dbraw/zinc/30/42/17/180304217.db2.gz ITGJXQHACWOIOH-QGZVFWFLSA-N 1 0 288.391 2.169 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000069778922 362999679 /nfs/dbraw/zinc/99/96/79/362999679.db2.gz HTENZABCIZTYAD-CQSZACIVSA-N 1 0 293.374 2.494 50 30 CEEARO C[NH+]=C(NCc1ccco1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21 ZINC000122220752 187021688 /nfs/dbraw/zinc/02/16/88/187021688.db2.gz SAPHFABCZBJXLI-OWCLPIDISA-N 1 0 281.359 2.283 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]Cc2ccccc2C#N)c1 ZINC000072253170 363122337 /nfs/dbraw/zinc/12/23/37/363122337.db2.gz KSEGDIDSEKVQPR-CYBMUJFWSA-N 1 0 254.337 2.242 50 30 CEEARO CCCC[NH+]=C(NCCOC)NCCOc1ccccc1 ZINC000072271818 363124510 /nfs/dbraw/zinc/12/45/10/363124510.db2.gz QGJWVHFSZYTDAW-UHFFFAOYSA-N 1 0 293.411 2.047 50 30 CEEARO CCCCNC(NCc1scnc1C)=[NH+]CC ZINC000073033365 363193131 /nfs/dbraw/zinc/19/31/31/363193131.db2.gz LBGNEAARNOLBEN-UHFFFAOYSA-N 1 0 254.403 2.307 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+][C@@H]1CCCC1(C)C ZINC000170607214 188675904 /nfs/dbraw/zinc/67/59/04/188675904.db2.gz CVEYBFLPBVLSOA-IUODEOHRSA-N 1 0 265.401 2.209 50 30 CEEARO C#Cc1cccc(NC(=O)N2CC[N@@H+](C)[C@@H](C)[C@@H]2C)c1 ZINC000095467043 540163570 /nfs/dbraw/zinc/16/35/70/540163570.db2.gz MKRMPDRSBFTRLS-STQMWFEESA-N 1 0 271.364 2.224 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCN(c3ncccn3)CC2)cc1 ZINC000065565381 283140257 /nfs/dbraw/zinc/14/02/57/283140257.db2.gz WDTXSSXMDTWSFU-UHFFFAOYSA-N 1 0 293.374 2.061 50 30 CEEARO N#Cc1ccc(C[NH2+][C@H]2CCCN(c3ncccn3)C2)cc1 ZINC000042797455 283148003 /nfs/dbraw/zinc/14/80/03/283148003.db2.gz VIQSZXCIVOOFFY-INIZCTEOSA-N 1 0 293.374 2.107 50 30 CEEARO N#Cc1ccsc1N1CC[C@H]([N@@H+]2C[C@@H]3CCC[C@@H]32)C1=O ZINC000252513345 283227386 /nfs/dbraw/zinc/22/73/86/283227386.db2.gz YPCQTNUYANEKDN-AVGNSLFASA-N 1 0 287.388 2.209 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000004689626 361326950 /nfs/dbraw/zinc/32/69/50/361326950.db2.gz KANBAZFGGGEUJD-UHFFFAOYSA-N 1 0 299.286 2.381 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])N[C@H](C)c2ccccc2)n1 ZINC000013154448 361420987 /nfs/dbraw/zinc/42/09/87/361420987.db2.gz AJTBWVSZFCBVQL-GFCCVEGCSA-N 1 0 269.352 2.390 50 30 CEEARO Cc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C)cc2)cc1 ZINC000014982520 361463105 /nfs/dbraw/zinc/46/31/05/361463105.db2.gz JYHYDJKUXBEAHD-UHFFFAOYSA-N 1 0 276.323 2.033 50 30 in-vitro CEEARO ON=C1[C@@H]2CSC[C@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000017146172 361505409 /nfs/dbraw/zinc/50/54/09/361505409.db2.gz TZIZYIKMCCDFIA-BETUJISGSA-N 1 0 262.378 2.312 50 30 CEEARO C=CCNC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000020100515 361580078 /nfs/dbraw/zinc/58/00/78/361580078.db2.gz KCTGVRLCTAZAGN-UHFFFAOYSA-N 1 0 276.355 2.340 50 30 CEEARO N#Cc1ccc([N+](=O)[O-])cc1N1CCC([NH2+]C2CC2)CC1 ZINC000097229653 364481111 /nfs/dbraw/zinc/48/11/11/364481111.db2.gz AUYRGHHSALNSFH-UHFFFAOYSA-N 1 0 286.335 2.187 50 30 CEEARO COc1ccccc1/C=C/C=[NH+]n1c(C)nnc1C ZINC000245267463 370807869 /nfs/dbraw/zinc/80/78/69/370807869.db2.gz LXQFYNXTJMCJFF-RMHCUIICSA-N 1 0 256.309 2.451 50 30 CEEARO C[C@H](Cc1cnccn1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000215606721 370178243 /nfs/dbraw/zinc/17/82/43/370178243.db2.gz QSTUFSZXERGFOL-CYBMUJFWSA-N 1 0 266.348 2.411 50 30 CEEARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000248149736 371165570 /nfs/dbraw/zinc/16/55/70/371165570.db2.gz SVSITLJGURASII-DLBZAZTESA-N 1 0 297.402 2.186 50 30 CEEARO CN1c2ccccc2C(C)(C)/C1=C\C=NNC(N)=S ZINC000252512282 371451608 /nfs/dbraw/zinc/45/16/08/371451608.db2.gz OUCGHHBRDRHMIP-NSFWBEFFSA-N 1 0 274.393 2.117 50 30 CEEARO C=CCN(CCc1ccccc1)C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000225470590 394469379 /nfs/dbraw/zinc/46/93/79/394469379.db2.gz PSUVUENVWWLZPM-HOTGVXAUSA-N 1 0 272.392 2.371 50 30 CEEARO N#CC1CC[NH+](CCN2CCN(c3ccccc3)CC2)CC1 ZINC000244708014 394496576 /nfs/dbraw/zinc/49/65/76/394496576.db2.gz KLZDYLHSRBOVML-UHFFFAOYSA-N 1 0 298.434 2.044 50 30 CEEARO C=CCn1cc(C[NH2+][C@H](CC)c2cnn(C)c2)c(C)n1 ZINC000055071696 394561460 /nfs/dbraw/zinc/56/14/60/394561460.db2.gz HICFTMCYZDGEFX-OAHLLOKOSA-N 1 0 273.384 2.352 50 30 CEEARO N#Cc1ccc(OCC[NH2+][C@@H]2CCO[C@H]2C2CC2)cc1 ZINC000328588895 394554008 /nfs/dbraw/zinc/55/40/08/394554008.db2.gz YKNMLZVFHWOITD-CVEARBPZSA-N 1 0 272.348 2.094 50 30 CEEARO COc1ccccc1-c1nc(C#N)c(NCC[NH+](C)C)o1 ZINC000005178577 170074190 /nfs/dbraw/zinc/07/41/90/170074190.db2.gz QXFZPQPNBOPLFV-UHFFFAOYSA-N 1 0 286.335 2.195 50 30 CEEARO N#Cc1c(F)cccc1NCCCC[N@H+]1CCC[C@@H]1CO ZINC000071893769 176291722 /nfs/dbraw/zinc/29/17/22/176291722.db2.gz ILRWLLCZGGDJDA-CYBMUJFWSA-N 1 0 291.370 2.346 50 30 CEEARO CC(C)c1nc(N2CC[NH2+]CC2)c(C#N)c2c1CCCC2 ZINC000004785522 278071965 /nfs/dbraw/zinc/07/19/65/278071965.db2.gz HBWURHJSJBEJHW-UHFFFAOYSA-N 1 0 284.407 2.365 50 30 CEEARO CCN(CCC#N)C(=O)C[NH2+][C@@H]1CCC[C@@H](C)[C@H]1C ZINC000241809954 279173183 /nfs/dbraw/zinc/17/31/83/279173183.db2.gz SBWPFULQOAGNCE-MGPQQGTHSA-N 1 0 265.401 2.163 50 30 CEEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)c(C)c2)[N+]1=O ZINC000007813384 326822158 /nfs/dbraw/zinc/82/21/58/326822158.db2.gz UCFOJYOOEAUFNI-OAHLLOKOSA-N 1 0 294.326 2.222 50 30 CEEARO CC[C@H](C)NC(=[NH2+])NCC1(c2ccccc2OC)CC1 ZINC000071185794 523820475 /nfs/dbraw/zinc/82/04/75/523820475.db2.gz DIFLVOPVXQWCHO-LBPRGKRZSA-N 1 0 275.396 2.430 50 30 CEEARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000069538606 523853279 /nfs/dbraw/zinc/85/32/79/523853279.db2.gz LMMAZFUBHPTQTN-IRXDYDNUSA-N 1 0 297.402 2.451 50 30 CEEARO C=CCN1CC[N@@H+]([C@@H](C)Cc2ccc(F)cc2)CCC1=O ZINC000012330270 643077196 /nfs/dbraw/zinc/07/71/96/643077196.db2.gz WFANJEBQYNGMKF-AWEZNQCLSA-N 1 0 290.382 2.477 50 30 CEEARO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)CC1(C)COC1 ZINC000823709231 810625349 /nfs/dbraw/zinc/62/53/49/810625349.db2.gz OXOMYHWOYUSCGM-UHFFFAOYSA-N 1 0 293.432 2.339 50 30 CEEARO C[N@H+](CCC[C@@H]1CCCO1)Cc1cc(C#CCO)cs1 ZINC000828644659 810832847 /nfs/dbraw/zinc/83/28/47/810832847.db2.gz UAEZIQYEOJJTCU-OAHLLOKOSA-N 1 0 293.432 2.483 50 30 CEEARO C#Cc1cccc(C[NH2+]Cc2c(C)nn(C)c2C)c1 ZINC000585086726 813667334 /nfs/dbraw/zinc/66/73/34/813667334.db2.gz GJKWMDLWKHKOTB-UHFFFAOYSA-N 1 0 253.349 2.308 50 30 CEEARO C=C(C)C[C@H](C)C(=O)N1C[C@]2(C)C[NH+](C)C[C@@]2(C)C1 ZINC000585128486 813694703 /nfs/dbraw/zinc/69/47/03/813694703.db2.gz CFYWECFQODCXJY-BPUTZDHNSA-N 1 0 264.413 2.389 50 30 CEEARO C[N@@H+]1C[C@@]2(C)CN(Cc3ccc(C#N)cc3)C[C@@]2(C)C1 ZINC000585133389 813698233 /nfs/dbraw/zinc/69/82/33/813698233.db2.gz GWJCTJRMRRDLQF-CALCHBBNSA-N 1 0 269.392 2.332 50 30 CEEARO Clc1ccc(OCC#CC[NH2+]C[C@@H]2CCCO2)cc1 ZINC000004840336 343353582 /nfs/dbraw/zinc/35/35/82/343353582.db2.gz SFRVGFANGITNGW-HNNXBMFYSA-N 1 0 279.767 2.491 50 30 CEEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](C(=O)NCC3CC3)C2)c1 ZINC000047979994 362236707 /nfs/dbraw/zinc/23/67/07/362236707.db2.gz IWRWFMSSCZEUDG-QGZVFWFLSA-N 1 0 297.402 2.296 50 30 CEEARO N#Cc1cccc(C[NH2+]CCOc2ccc3c(c2)OCO3)c1 ZINC000048817198 362305983 /nfs/dbraw/zinc/30/59/83/362305983.db2.gz UHJUEKCLRDIXJE-UHFFFAOYSA-N 1 0 296.326 2.456 50 30 CEEARO N#C[C@@H]1CC[C@H](OC(=O)c2ccn3c[nH+]cc3c2)C1 ZINC000097231078 344243949 /nfs/dbraw/zinc/24/39/49/344243949.db2.gz UANNTSJJWBFCPA-MFKMUULPSA-N 1 0 255.277 2.183 50 30 CEEARO N#Cc1ccnc(N2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000055274153 362547143 /nfs/dbraw/zinc/54/71/43/362547143.db2.gz WNEMNTUJCNCFIQ-UHFFFAOYSA-N 1 0 292.386 2.318 50 30 CEEARO CN(C(=O)C[NH2+]C(C)(C)c1ccccc1)C(C)(C)C#N ZINC000058289554 362618736 /nfs/dbraw/zinc/61/87/36/362618736.db2.gz UIPNUPMOZQIXLZ-UHFFFAOYSA-N 1 0 273.380 2.272 50 30 CEEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccoc1C ZINC000084771184 539528083 /nfs/dbraw/zinc/52/80/83/539528083.db2.gz DLEQPKSTYRICDI-GFCCVEGCSA-N 1 0 263.337 2.479 50 30 CEEARO CCC#CC[N@@H+]1CCC[C@H](c2nccn2CCOC)C1 ZINC000091289268 180122060 /nfs/dbraw/zinc/12/20/60/180122060.db2.gz BSKWVPPIKAFNKW-HNNXBMFYSA-N 1 0 275.396 2.122 50 30 CEEARO C[NH+](C)C1CCN(c2c(F)cc(C#N)cc2F)CC1 ZINC000069323476 362960371 /nfs/dbraw/zinc/96/03/71/362960371.db2.gz JFUCUVZOVRZHBL-UHFFFAOYSA-N 1 0 265.307 2.367 50 30 CEEARO CCOCC[N@@H+]1CCN(Cc2cccc(C#N)c2)C[C@@H]1C ZINC000069969639 363016692 /nfs/dbraw/zinc/01/66/92/363016692.db2.gz FVHTZZBKAACIAC-HNNXBMFYSA-N 1 0 287.407 2.101 50 30 CEEARO N#Cc1cccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1 ZINC000011035563 283211966 /nfs/dbraw/zinc/21/19/66/283211966.db2.gz RSZJVQRCBZQWTF-AWEZNQCLSA-N 1 0 288.314 2.004 50 30 CEEARO C[C@H]([N@H+](C)C[C@H](O)COc1ccc(C#N)cc1)C1(C)CC1 ZINC000079053530 363570684 /nfs/dbraw/zinc/57/06/84/363570684.db2.gz VBWRFZLTXRBUJN-ZFWWWQNUSA-N 1 0 288.391 2.418 50 30 CEEARO C=CCCC(=O)N[C@H]1CC[N@H+](CC2CCCC2)C1 ZINC000081293490 363710253 /nfs/dbraw/zinc/71/02/53/363710253.db2.gz KNVLHMZWYXNAGS-AWEZNQCLSA-N 1 0 250.386 2.333 50 30 CEEARO CC(=O)c1ccc[n+](CC(=O)N[C@@H](C)c2ccccc2)c1 ZINC000003251982 361270888 /nfs/dbraw/zinc/27/08/88/361270888.db2.gz LGADUDXDIROKDX-ZDUSSCGKSA-O 1 0 283.351 2.054 50 30 CEEARO CC(C)(C)NC(=[NH2+])SCc1ccc(C(N)=O)cc1 ZINC000011166676 361356616 /nfs/dbraw/zinc/35/66/16/361356616.db2.gz FFPGHHHSWQRZBR-UHFFFAOYSA-N 1 0 265.382 2.132 50 30 CEEARO CN(CC[NH+]1CCCCC1)C(=O)c1ccccc1C#N ZINC000019144084 361521581 /nfs/dbraw/zinc/52/15/81/361521581.db2.gz RMOVWQBCQJBRIV-UHFFFAOYSA-N 1 0 271.364 2.116 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCC(C)CC1 ZINC000023220038 361596629 /nfs/dbraw/zinc/59/66/29/361596629.db2.gz OPMCFMOLPVAWRB-ZFWWWQNUSA-N 1 0 265.401 2.161 50 30 CEEARO N#Cc1cc(N)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000020135141 361582191 /nfs/dbraw/zinc/58/21/91/361582191.db2.gz AWOFFCGJRYNITR-UHFFFAOYSA-N 1 0 292.386 2.463 50 30 CEEARO Cc1cc(C)n(C[C@@H](C)CNC(=[NH2+])N2CCC[C@H](C)C2)n1 ZINC000104174902 364682665 /nfs/dbraw/zinc/68/26/65/364682665.db2.gz NBAGXEICXVVNDH-STQMWFEESA-N 1 0 291.443 2.183 50 30 CEEARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000175388413 368131787 /nfs/dbraw/zinc/13/17/87/368131787.db2.gz MZEZRFYVKUZLSV-GFCCVEGCSA-N 1 0 276.384 2.127 50 30 CEEARO CCOCC[N@@H+]1CCN(Cc2cccc(C#N)c2)C[C@H]1C ZINC000247060584 371057417 /nfs/dbraw/zinc/05/74/17/371057417.db2.gz FVHTZZBKAACIAC-OAHLLOKOSA-N 1 0 287.407 2.101 50 30 CEEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccccc3F)c2C1 ZINC000018241833 394467984 /nfs/dbraw/zinc/46/79/84/394467984.db2.gz MJINOXPJZDFROL-UHFFFAOYSA-N 1 0 282.322 2.329 50 30 CEEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1nccc(OC)n1 ZINC000067822008 394580416 /nfs/dbraw/zinc/58/04/16/394580416.db2.gz CLNZLRZXWRIHLS-CYBMUJFWSA-N 1 0 277.368 2.295 50 30 CEEARO CCCCNC(=[NH2+])NCc1ccc(-n2cccn2)cc1 ZINC000072272494 394597260 /nfs/dbraw/zinc/59/72/60/394597260.db2.gz BADDVOYAPBCGEM-UHFFFAOYSA-N 1 0 271.368 2.077 50 30 CEEARO COC(=O)c1[nH]c2cc(C)ccc2c1/[NH+]=C/N(C)C ZINC000100518274 394704905 /nfs/dbraw/zinc/70/49/05/394704905.db2.gz RAZMUERZPCEYEQ-OVCLIPMQSA-N 1 0 259.309 2.484 50 30 CEEARO CC(C)[N@H+]1C[C@H](NC(=O)c2cccc(CC#N)c2)[C@@H](C)C1 ZINC000177208329 395147591 /nfs/dbraw/zinc/14/75/91/395147591.db2.gz MNZPXLOYWKZGPQ-BBRMVZONSA-N 1 0 285.391 2.211 50 30 CEEARO O=C(C[n+]1ccncc1)c1ccc2c(c1)CCCC2 ZINC000004783063 170016423 /nfs/dbraw/zinc/01/64/23/170016423.db2.gz RZSRHOHOHFHSGR-UHFFFAOYSA-N 1 0 253.325 2.131 50 30 CEEARO C=CCOc1ccc(Br)cc1C[NH2+]CCO ZINC000004854182 170031121 /nfs/dbraw/zinc/03/11/21/170031121.db2.gz BOLTZWCBZGMTGY-UHFFFAOYSA-N 1 0 286.169 2.096 50 30 CEEARO Cc1ccc(NC2=N[C@H](c3ccccc3)NC(=[NH2+])N2)cc1 ZINC000005394352 170094200 /nfs/dbraw/zinc/09/42/00/170094200.db2.gz KKTDGOYXSGGDOK-CQSZACIVSA-N 1 0 279.347 2.398 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCCCCCC1 ZINC000007016531 170262476 /nfs/dbraw/zinc/26/24/76/170262476.db2.gz BGNAWCHLFKQKIZ-OAHLLOKOSA-N 1 0 265.401 2.307 50 30 CEEARO C[C@H]1CCC[N@H+](CCNC(=O)c2ccc(C#N)cc2)C1 ZINC000040534295 174319151 /nfs/dbraw/zinc/31/91/51/174319151.db2.gz DFFQPSBGGAFUGC-ZDUSSCGKSA-N 1 0 271.364 2.020 50 30 CEEARO C=CCN(CC=C)C(=O)NC[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000072274368 176355642 /nfs/dbraw/zinc/35/56/42/176355642.db2.gz LDWZOAYBRGDUNC-OAHLLOKOSA-N 1 0 279.428 2.490 50 30 CEEARO C#CCSCC[NH2+][C@@H]1[C@H]2CCO[C@H]2C12CCCC2 ZINC000194105848 276789898 /nfs/dbraw/zinc/78/98/98/276789898.db2.gz IUJMPZJVYXZHRC-MGPQQGTHSA-N 1 0 265.422 2.290 50 30 CEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)C1CCOCC1 ZINC000096492050 533861762 /nfs/dbraw/zinc/86/17/62/533861762.db2.gz KSUIFAVQVXNHCT-ZDUSSCGKSA-N 1 0 274.364 2.342 50 30 CEEARO C=CCN(Cc1ccccn1)C(=O)C[NH+]1CCCCCC1 ZINC000065435524 518788436 /nfs/dbraw/zinc/78/84/36/518788436.db2.gz KTSZVPJRZLBXMS-UHFFFAOYSA-N 1 0 287.407 2.472 50 30 CEEARO CCCOC[C@@H]1C[C@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001901263 528592628 /nfs/dbraw/zinc/59/26/28/528592628.db2.gz FOAPWBONMVQNEN-HOTGVXAUSA-N 1 0 293.407 2.224 50 30 CEEARO CCOc1ccc([C@@H]2C[C@H]2[NH+]=C(N(C)C)N(C)C)cc1 ZINC000195549128 535418742 /nfs/dbraw/zinc/41/87/42/535418742.db2.gz BXLAQZSEUARMLQ-LSDHHAIUSA-N 1 0 275.396 2.420 50 30 CEEARO C=CCOc1nc2ccc(C)cc2cc1C[NH2+]CCO ZINC000012190114 642988581 /nfs/dbraw/zinc/98/85/81/642988581.db2.gz CFPWJYUPQZOIQF-UHFFFAOYSA-N 1 0 272.348 2.190 50 30 CEEARO C#CCCC1(CCC(=O)N(C)CC[NH+]2CCCCC2)N=N1 ZINC000952883735 815078249 /nfs/dbraw/zinc/07/82/49/815078249.db2.gz ZHPSXYZSOPXRPI-UHFFFAOYSA-N 1 0 290.411 2.286 50 30 CEEARO C#C[C@H]1CCC[N@@H+](Cc2cn(C)nc2-c2cccnc2)C1 ZINC000585091351 813672900 /nfs/dbraw/zinc/67/29/00/813672900.db2.gz VMCVEDCUSIUVNA-AWEZNQCLSA-N 1 0 280.375 2.327 50 30 CEEARO COc1cc(C#N)ccc1C[NH2+][C@@H](C)[C@@H]1CCCO1 ZINC000097374264 344245011 /nfs/dbraw/zinc/24/50/11/344245011.db2.gz HFQNEVRBBQEIAT-FZMZJTMJSA-N 1 0 260.337 2.224 50 30 CEEARO N#Cc1ccccc1C[NH+]1CCC(C(=O)N2CCCC2)CC1 ZINC000054171233 362516900 /nfs/dbraw/zinc/51/69/00/362516900.db2.gz ANYYXJMQPQAZAB-UHFFFAOYSA-N 1 0 297.402 2.393 50 30 CEEARO C[N@H+](CC(=O)NCCC#N)C1CCCCCCC1 ZINC000058195935 362611959 /nfs/dbraw/zinc/61/19/59/362611959.db2.gz ZEAYHUWBIZRCRP-UHFFFAOYSA-N 1 0 251.374 2.061 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]2CCN(CC(F)(F)F)C2)c1 ZINC000057976028 362603838 /nfs/dbraw/zinc/60/38/38/362603838.db2.gz CUVASCIOPCEFPY-CYBMUJFWSA-N 1 0 283.297 2.284 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000058889274 362641766 /nfs/dbraw/zinc/64/17/66/362641766.db2.gz GVTPPSNDJLACEQ-UMVBOHGHSA-N 1 0 265.401 2.161 50 30 CEEARO C=CCCSCC[NH2+]C1CCN([C@@H]2CCOC2)CC1 ZINC000595059846 345736557 /nfs/dbraw/zinc/73/65/57/345736557.db2.gz PXFPKWNKOZISDS-OAHLLOKOSA-N 1 0 284.469 2.139 50 30 CEEARO C=CCN1CCN(C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000063845526 362776611 /nfs/dbraw/zinc/77/66/11/362776611.db2.gz HSLHEHXODCUXRG-DLBZAZTESA-N 1 0 277.456 2.055 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2cccs2)CC1 ZINC000064802078 362796344 /nfs/dbraw/zinc/79/63/44/362796344.db2.gz HGJZVXWUVFUMIA-UHFFFAOYSA-N 1 0 250.367 2.128 50 30 CEEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(Cc1cccc(C#N)c1)C2 ZINC000091410140 180148277 /nfs/dbraw/zinc/14/82/77/180148277.db2.gz XXVSHKPVCSPNSY-ZWKOTPCHSA-N 1 0 299.418 2.101 50 30 CEEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3cc[nH]n3)C2)c(F)c1 ZINC000068991373 362951893 /nfs/dbraw/zinc/95/18/93/362951893.db2.gz QPBDUPJDTXHAJH-CQSZACIVSA-N 1 0 299.353 2.179 50 30 CEEARO [NH2+]=C(NCc1ccc(OC2CCCCC2)nc1)NC1CC1 ZINC000072280368 363125497 /nfs/dbraw/zinc/12/54/97/363125497.db2.gz GKXQFCZQIOTHEV-UHFFFAOYSA-N 1 0 288.395 2.360 50 30 CEEARO Cc1ncc(CNC(=[NH2+])NCCc2ccccc2)s1 ZINC000072272519 363125509 /nfs/dbraw/zinc/12/55/09/363125509.db2.gz RYLOTGVIPDMZNN-UHFFFAOYSA-N 1 0 274.393 2.099 50 30 CEEARO CCn1cc(C[N@H+](C)CC2(CO)CCCC2)cc1C#N ZINC000670437131 540409426 /nfs/dbraw/zinc/40/94/26/540409426.db2.gz PVDUISCQFKXIIA-UHFFFAOYSA-N 1 0 275.396 2.364 50 30 CEEARO C[C@@]1(C#N)CCCN(C(=O)C[NH+]2CCCCCC2)C1 ZINC000670442010 540411471 /nfs/dbraw/zinc/41/14/71/540411471.db2.gz UJTNYEUOBWQZNY-HNNXBMFYSA-N 1 0 263.385 2.015 50 30 CEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCCC[C@H]2CO)cc1 ZINC000670465597 540423822 /nfs/dbraw/zinc/42/38/22/540423822.db2.gz PJNTVPCIXBJBFP-KRWDZBQOSA-N 1 0 287.403 2.156 50 30 CEEARO N=C(NOC(=O)CSc1ccccc1)c1ccncc1 ZINC000002838998 361254137 /nfs/dbraw/zinc/25/41/37/361254137.db2.gz FJSHFENULQVICW-UHFFFAOYSA-N 1 0 287.344 2.247 50 30 CEEARO CC(C)[NH+]1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 ZINC000012442772 361385402 /nfs/dbraw/zinc/38/54/02/361385402.db2.gz CQJPIAPORNOKQG-UHFFFAOYSA-N 1 0 285.391 2.408 50 30 CEEARO CC1([C@@H]2CCC[N@H+](Cc3ccc(C#N)o3)C2)OCCO1 ZINC000097108686 364453990 /nfs/dbraw/zinc/45/39/90/364453990.db2.gz WQQVFGJVBJTXSA-GFCCVEGCSA-N 1 0 276.336 2.126 50 30 CEEARO C=CCN(CC=C)C(=O)C[N@H+]1CC[C@@H](C)[C@@H]1CC ZINC000170599711 367384786 /nfs/dbraw/zinc/38/47/86/367384786.db2.gz CJIXYFUJVJNQCJ-KGLIPLIRSA-N 1 0 250.386 2.307 50 30 CEEARO CO[C@@H](C)C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000188120041 369300237 /nfs/dbraw/zinc/30/02/37/369300237.db2.gz UYYMVINGNUSFNA-AWEZNQCLSA-N 1 0 287.407 2.147 50 30 CEEARO C#CCNC(=O)N(C)[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000252675513 371468539 /nfs/dbraw/zinc/46/85/39/371468539.db2.gz UFZQCSMMCUVROU-NVXWUHKLSA-N 1 0 299.418 2.172 50 30 CEEARO COc1c2c(cc3c1[C@H](CC(C)=NO)[N@H+](C)CC3)OCO2 ZINC000252680288 371468555 /nfs/dbraw/zinc/46/85/55/371468555.db2.gz YOYOJDLMJVKPRB-NSHDSACASA-N 1 0 292.335 2.193 50 30 CEEARO N#Cc1ccc(CON=C2CC[N@@H+](C3CC3)C2)cc1 ZINC000254823708 371540251 /nfs/dbraw/zinc/54/02/51/371540251.db2.gz LBAOZJOHHMKBRN-UHFFFAOYSA-N 1 0 255.321 2.299 50 30 CEEARO C=CCC(=O)NC[C@@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000067774667 394580589 /nfs/dbraw/zinc/58/05/89/394580589.db2.gz JWHBXWMAKHJDEV-AWEZNQCLSA-N 1 0 283.375 2.072 50 30 CEEARO Cc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c(F)c1 ZINC000072164657 394591395 /nfs/dbraw/zinc/59/13/95/394591395.db2.gz VGAMHAIABNZOEW-UHFFFAOYSA-N 1 0 282.322 2.296 50 30 CEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)C(C)C ZINC000096230617 394678163 /nfs/dbraw/zinc/67/81/63/394678163.db2.gz XPIRAZNYFZBVKS-OAHLLOKOSA-N 1 0 297.345 2.186 50 30 CEEARO C=CCn1c(=O)c2ccccc2[n+]2c1CCCCC2 ZINC000003195278 169867213 /nfs/dbraw/zinc/86/72/13/169867213.db2.gz GOVGEZYTOWKURN-UHFFFAOYSA-N 1 0 255.341 2.201 50 30 CEEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccco1 ZINC000004785732 170017039 /nfs/dbraw/zinc/01/70/39/170017039.db2.gz NMJLIPMUZUFODH-VAENJDROSA-N 1 0 270.379 2.277 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005034933 170059190 /nfs/dbraw/zinc/05/91/90/170059190.db2.gz YFDUNRKGBJSMIV-UHFFFAOYSA-N 1 0 299.286 2.381 50 30 CEEARO Cc1cccc[n+]1CC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000006834496 170247969 /nfs/dbraw/zinc/24/79/69/170247969.db2.gz IKGGVPWDFKTYLN-UHFFFAOYSA-O 1 0 286.311 2.138 50 30 CEEARO Cc1cc(C)n(CCC(=[NH2+])NOC(=O)c2ccccc2)n1 ZINC000008536227 170339256 /nfs/dbraw/zinc/33/92/56/170339256.db2.gz WKYDZIYSQNAFIP-UHFFFAOYSA-N 1 0 286.335 2.019 50 30 CEEARO C[NH+](C)C1(CNC(=O)c2ccc(C#N)cc2)CCCC1 ZINC000046701417 175398392 /nfs/dbraw/zinc/39/83/92/175398392.db2.gz UOYYJMTYGPGAEZ-UHFFFAOYSA-N 1 0 271.364 2.162 50 30 CEEARO C=CCN(CC=C)C(=O)NC[C@@H]1CCC[N@@H+](C(C)C)C1 ZINC000072274369 176355698 /nfs/dbraw/zinc/35/56/98/176355698.db2.gz LDWZOAYBRGDUNC-HNNXBMFYSA-N 1 0 279.428 2.490 50 30 CEEARO CC(C)[NH2+][C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1 ZINC000219680436 275967192 /nfs/dbraw/zinc/96/71/92/275967192.db2.gz MIRVWTHLCMBNFG-HUUCEWRRSA-N 1 0 260.337 2.093 50 30 CEEARO CCN(CCC#N)C(=O)C[NH2+][C@H]1CCCCC1(C)C ZINC000119764053 329527796 /nfs/dbraw/zinc/52/77/96/329527796.db2.gz POVYUGVDUUNFTN-ZDUSSCGKSA-N 1 0 265.401 2.307 50 30 CEEARO C=CCN1CC[NH+](Cc2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000067725469 518865824 /nfs/dbraw/zinc/86/58/24/518865824.db2.gz MOKAOVNTBBYTAU-UHFFFAOYSA-N 1 0 297.402 2.140 50 30 CEEARO CCCOC[C@@H]1C[C@@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001901261 528593391 /nfs/dbraw/zinc/59/33/91/528593391.db2.gz FOAPWBONMVQNEN-CVEARBPZSA-N 1 0 293.407 2.224 50 30 CEEARO CC[NH+]=C(NCCCOC)NCc1ccc(F)cc1F ZINC000078751957 629683456 /nfs/dbraw/zinc/68/34/56/629683456.db2.gz BQYXFGNEWRKQGW-UHFFFAOYSA-N 1 0 285.338 2.056 50 30 CEEARO CC[NH+]=C(NCC[C@@H]1CCCO1)N(C)Cc1ccco1 ZINC000073861930 643340426 /nfs/dbraw/zinc/34/04/26/643340426.db2.gz TWIVOSWZDCZVJV-ZDUSSCGKSA-N 1 0 279.384 2.246 50 30 CEEARO CN(C)c1ccc(C(N)=[NH+]OCc2ccccc2C#N)cc1 ZINC000083854247 806891376 /nfs/dbraw/zinc/89/13/76/806891376.db2.gz PCNPYVLYOCIDNC-UHFFFAOYSA-N 1 0 294.358 2.461 50 30 CEEARO C#CCCC1(CCC(=O)N2CC[C@H]([NH+]3CCCC3)C2)N=N1 ZINC000952880638 815074555 /nfs/dbraw/zinc/07/45/55/815074555.db2.gz HFEZPVQDJXBSDR-AWEZNQCLSA-N 1 0 288.395 2.039 50 30 CEEARO C[C@@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C1CCCC1 ZINC000952994281 815092902 /nfs/dbraw/zinc/09/29/02/815092902.db2.gz OHBCCYTYIXPNII-CYBMUJFWSA-N 1 0 270.380 2.406 50 30 CEEARO C#C[C@H](CCC)N[C@H](C[NH3+])c1cc(F)cc(F)c1 ZINC000229948169 816665445 /nfs/dbraw/zinc/66/54/45/816665445.db2.gz WKPNTPNMDVVYPA-ZIAGYGMSSA-N 1 0 252.308 2.356 50 30 CEEARO C=CCOc1ccc(C[N@H+]2CC[C@H](C(N)=O)C2)cc1Cl ZINC000097032515 185156001 /nfs/dbraw/zinc/15/60/01/185156001.db2.gz LWTJUTZYFLJKQM-LBPRGKRZSA-N 1 0 294.782 2.212 50 30 CEEARO Cc1c(C[NH+]2CCC(c3cc[nH]n3)CC2)cc(C#N)n1C ZINC000092810808 539233209 /nfs/dbraw/zinc/23/32/09/539233209.db2.gz LOTBXWBMPUGMAI-UHFFFAOYSA-N 1 0 283.379 2.308 50 30 CEEARO N#Cc1ccccc1CN1CCC[C@@H]([NH+]2CCCC2)C1=O ZINC000075403498 539236743 /nfs/dbraw/zinc/23/67/43/539236743.db2.gz JSZNCBWAFCAPSW-MRXNPFEDSA-N 1 0 283.375 2.145 50 30 CEEARO C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000076057893 343878246 /nfs/dbraw/zinc/87/82/46/343878246.db2.gz ZOFDVPJOQOXVQG-GUYCJALGSA-N 1 0 297.402 2.295 50 30 CEEARO C=C(C)C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000048375469 362262670 /nfs/dbraw/zinc/26/26/70/362262670.db2.gz JHRZISQESHFDEB-UHFFFAOYSA-N 1 0 294.420 2.005 50 30 CEEARO CC(C)OCCCCNC(=[NH2+])N1CCCCCC1 ZINC000097238606 344244763 /nfs/dbraw/zinc/24/47/63/344244763.db2.gz JGCXJQKHKIIDJQ-UHFFFAOYSA-N 1 0 255.406 2.382 50 30 CEEARO C[C@H](CC(C)(C)C#N)[NH2+]CCNC(=O)c1ccccc1F ZINC000585136682 345007145 /nfs/dbraw/zinc/00/71/45/345007145.db2.gz PIHNFTYOZUINBR-GFCCVEGCSA-N 1 0 291.370 2.473 50 30 CEEARO C=CCNC(=O)C[NH+]1CCC(n2c(C)ccc2C)CC1 ZINC000058343277 362624371 /nfs/dbraw/zinc/62/43/71/362624371.db2.gz SEQGBNOEXMOUCX-UHFFFAOYSA-N 1 0 275.396 2.044 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000069778925 363000634 /nfs/dbraw/zinc/00/06/34/363000634.db2.gz HTENZABCIZTYAD-AWEZNQCLSA-N 1 0 293.374 2.494 50 30 CEEARO C[C@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@@H]1[NH+](C)C ZINC000084714251 540128574 /nfs/dbraw/zinc/12/85/74/540128574.db2.gz WMTXUCCGLAOENM-BBRMVZONSA-N 1 0 299.418 2.244 50 30 CEEARO C[N@H+](CCCSCC#N)C[C@@H]1COc2ccccc2O1 ZINC000076091765 363520858 /nfs/dbraw/zinc/52/08/58/363520858.db2.gz FBBBDPZAPGSQRW-CYBMUJFWSA-N 1 0 292.404 2.405 50 30 CEEARO N#Cc1ccccc1N1CC[NH+](C[C@@H]2CCCCO2)CC1 ZINC000069562099 283216370 /nfs/dbraw/zinc/21/63/70/283216370.db2.gz PTNZTEVXZYKYCS-INIZCTEOSA-N 1 0 285.391 2.249 50 30 CEEARO C[C@]1(C#N)CCCN(C(=O)C[NH+]2CCCCCC2)C1 ZINC000670442011 540411149 /nfs/dbraw/zinc/41/11/49/540411149.db2.gz UJTNYEUOBWQZNY-OAHLLOKOSA-N 1 0 263.385 2.015 50 30 CEEARO C=CCn1ncc(CN2C[C@H]3CCC[C@@H](C2)[N@H+](C)C3)c1C ZINC000670447781 540413733 /nfs/dbraw/zinc/41/37/33/540413733.db2.gz OXJBTUFLXSNQBF-RDJZCZTQSA-N 1 0 288.439 2.294 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1cccs1 ZINC000012572001 361392231 /nfs/dbraw/zinc/39/22/31/361392231.db2.gz ADHHJCKMHSVUHI-GFCCVEGCSA-N 1 0 264.394 2.405 50 30 CEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2C)n1 ZINC000020101102 361580924 /nfs/dbraw/zinc/58/09/24/361580924.db2.gz RRQWXHBIYSTNGS-UHFFFAOYSA-N 1 0 285.351 2.089 50 30 CEEARO COCC[NH+]1[C@@H](C)CN(Cc2cc(C#N)cs2)C[C@@H]1C ZINC000093479267 364190051 /nfs/dbraw/zinc/19/00/51/364190051.db2.gz YMMVFMWERHPFES-STQMWFEESA-N 1 0 293.436 2.161 50 30 CEEARO Cc1ccnc(N(CC[NH+](C)C)Cc2cccc(C#N)c2)n1 ZINC000095413851 364365353 /nfs/dbraw/zinc/36/53/53/364365353.db2.gz OZYKQDSDJUOROO-UHFFFAOYSA-N 1 0 295.390 2.225 50 30 CEEARO Cc1ccccc1[C@@H](C(C)C)[N@H+](C)CC(=O)NCC#N ZINC000112357781 364800379 /nfs/dbraw/zinc/80/03/79/364800379.db2.gz GZYXDZPYBFEPFN-MRXNPFEDSA-N 1 0 273.380 2.264 50 30 CEEARO C[C@@H]1C[N@H+](C)CC[C@H]1N(C)C(=O)Nc1cccc(C#N)c1 ZINC000245499737 370829553 /nfs/dbraw/zinc/82/95/53/370829553.db2.gz YSWLVPDBMYEOGI-IUODEOHRSA-N 1 0 286.379 2.362 50 30 CEEARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000175388432 368131851 /nfs/dbraw/zinc/13/18/51/368131851.db2.gz MZEZRFYVKUZLSV-LBPRGKRZSA-N 1 0 276.384 2.127 50 30 CEEARO CC[C@]1(CO)CCC[N@@H+]1CCOc1ccc(C#N)cc1 ZINC000189679338 369558620 /nfs/dbraw/zinc/55/86/20/369558620.db2.gz HFDONIDFMBUPOP-MRXNPFEDSA-N 1 0 274.364 2.174 50 30 CEEARO CC[N@@H+]1CC[C@@H](CN(C)Cc2cccc(C#N)c2)C1 ZINC000215909386 370181511 /nfs/dbraw/zinc/18/15/11/370181511.db2.gz KNKACNWLBAHMOU-INIZCTEOSA-N 1 0 257.381 2.332 50 30 CEEARO C=CCn1cc(C[N@H+](C)CC[C@@H]2CCCCO2)cn1 ZINC000215925891 370182646 /nfs/dbraw/zinc/18/26/46/370182646.db2.gz XRMRBTGEKFDEBR-HNNXBMFYSA-N 1 0 263.385 2.460 50 30 CEEARO C#CCOc1cc(F)ccc1NC(=O)[C@H]1CC[N@H+](C)[C@H]1C ZINC000252489841 371445153 /nfs/dbraw/zinc/44/51/53/371445153.db2.gz KCBOJHFFEDGXBX-AAEUAGOBSA-N 1 0 290.338 2.116 50 30 CEEARO [NH2+]=C(NC[C@H]1CCCO1)SCc1cccc([N+](=O)[O-])c1 ZINC000007814632 394460364 /nfs/dbraw/zinc/46/03/64/394460364.db2.gz UPUWAOWIMKEKBR-GFCCVEGCSA-N 1 0 295.364 2.322 50 30 CEEARO C=CCc1cc(OC)ccc1OCCCN1CC[NH2+]CC1 ZINC000022942769 394475479 /nfs/dbraw/zinc/47/54/79/394475479.db2.gz KHUSMYSBGNLFDX-UHFFFAOYSA-N 1 0 290.407 2.098 50 30 CEEARO C=CCn1cc(C[NH2+]CCCNc2cccnc2)c(C)n1 ZINC000055358692 394560845 /nfs/dbraw/zinc/56/08/45/394560845.db2.gz QLPGILLOXMVHRE-UHFFFAOYSA-N 1 0 285.395 2.364 50 30 CEEARO N#Cc1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1 ZINC000066091760 394576974 /nfs/dbraw/zinc/57/69/74/394576974.db2.gz CZNDYEUAASPGRY-MRXNPFEDSA-N 1 0 266.300 2.205 50 30 CEEARO CCCCCCC=C[N+](=O)N[C@@H](COC)[C@@H](C)O ZINC000526055767 395274869 /nfs/dbraw/zinc/27/48/69/395274869.db2.gz JYEJKYRGGNHIFS-GBYBRZQVSA-N 1 0 259.370 2.150 50 30 CEEARO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCCCC1 ZINC000007377618 170281327 /nfs/dbraw/zinc/28/13/27/170281327.db2.gz PPCOUISEKGZNLF-LBPRGKRZSA-N 1 0 257.337 2.371 50 30 CEEARO CC(C)C[NH+]1CCN(CCOc2ccc(C#N)cc2)CC1 ZINC000048695278 175444782 /nfs/dbraw/zinc/44/47/82/175444782.db2.gz REKUTDOFJYSNKJ-UHFFFAOYSA-N 1 0 287.407 2.211 50 30 CEEARO Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000078635853 177362763 /nfs/dbraw/zinc/36/27/63/177362763.db2.gz IQWGLLLVVPGCEI-CYBMUJFWSA-N 1 0 283.393 2.042 50 30 CEEARO CC[NH+](CC)[C@H](C)CNc1nnc(C)c(C)c1C#N ZINC000029621727 276118538 /nfs/dbraw/zinc/11/85/38/276118538.db2.gz LUGORDANSGFLHQ-SNVBAGLBSA-N 1 0 261.373 2.107 50 30 CEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1O ZINC000328579935 328758785 /nfs/dbraw/zinc/75/87/85/328758785.db2.gz TVLNCQNHFORVBD-DTQAZKPQSA-O 1 0 297.359 2.099 50 30 CEEARO CN(C)C(=[NH+]Cc1ccc(OC(C)(C)C)nc1)N(C)C ZINC000252508879 329529094 /nfs/dbraw/zinc/52/90/94/329529094.db2.gz XWRJCKSBPPWNBT-UHFFFAOYSA-N 1 0 278.400 2.238 50 30 CEEARO CC(C)NC(=[NH2+])NCCSCc1ccccc1 ZINC000069514282 519664535 /nfs/dbraw/zinc/66/45/35/519664535.db2.gz FJHUNSNFVHUGKN-UHFFFAOYSA-N 1 0 251.399 2.233 50 30 CEEARO C[N@@H+]1CCC[C@@H](CN2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299757343 570387964 /nfs/dbraw/zinc/38/79/64/570387964.db2.gz MEFIQJDBQJWDTE-QGZVFWFLSA-N 1 0 298.434 2.022 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(C(N)=O)CC2)CC1 ZINC000023281329 625617682 /nfs/dbraw/zinc/61/76/82/625617682.db2.gz CBZOUQYYYBCGBY-CQSZACIVSA-N 1 0 262.397 2.486 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1ccccc1F ZINC000012156031 642979660 /nfs/dbraw/zinc/97/96/60/642979660.db2.gz FFBYYSLGUACMND-CQSZACIVSA-N 1 0 276.355 2.482 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)o1)CC1CC1 ZINC000036098032 361828038 /nfs/dbraw/zinc/82/80/38/361828038.db2.gz IZHSFERCBXEBGC-HNNXBMFYSA-N 1 0 279.380 2.364 50 30 CEEARO CC(C)OCCCCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000097238603 344244490 /nfs/dbraw/zinc/24/44/90/344244490.db2.gz KCNHJNOCHXBVOK-CYBMUJFWSA-N 1 0 255.406 2.238 50 30 CEEARO CCNC(NCc1ccnc2ccccc12)=[NH+]CC ZINC000170652260 344487425 /nfs/dbraw/zinc/48/74/25/344487425.db2.gz PRHPUSYOOVEXFK-UHFFFAOYSA-N 1 0 256.353 2.310 50 30 CEEARO COCCC[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000051180999 362427087 /nfs/dbraw/zinc/42/70/87/362427087.db2.gz ZNVMXSJRZSFCHD-UHFFFAOYSA-N 1 0 287.407 2.102 50 30 CEEARO Cc1[nH]c(CN(C)C[C@H]2CCCC[N@@H+]2C)cc1C#N ZINC000584893220 345000892 /nfs/dbraw/zinc/00/08/92/345000892.db2.gz NILVOUXLHJKIDT-OAHLLOKOSA-N 1 0 260.385 2.111 50 30 CEEARO C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1 ZINC000097144799 185547566 /nfs/dbraw/zinc/54/75/66/185547566.db2.gz IGGZEKFXVCIVMG-CQSZACIVSA-N 1 0 274.324 2.219 50 30 CEEARO C[NH+](C)[C@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 ZINC000057881338 362601369 /nfs/dbraw/zinc/60/13/69/362601369.db2.gz PBJVVXNJJDDKKP-AWEZNQCLSA-N 1 0 272.352 2.116 50 30 CEEARO C[C@@H](O)[C@@H]1CCCN(Cc2cc(F)ccc2C#N)C1 ZINC000089931610 540159950 /nfs/dbraw/zinc/15/99/50/540159950.db2.gz DXHGWYOFSJVRIC-DGCLKSJQSA-N 1 0 262.328 2.290 50 30 CEEARO C[C@@H](O)[C@H]1CCCN(Cc2cc(F)ccc2C#N)C1 ZINC000089931612 540159989 /nfs/dbraw/zinc/15/99/89/540159989.db2.gz DXHGWYOFSJVRIC-YPMHNXCESA-N 1 0 262.328 2.290 50 30 CEEARO N#Cc1cc2n(n1)CC[N@H+](CCCCOc1ccccc1)C2 ZINC000670451987 540415287 /nfs/dbraw/zinc/41/52/87/540415287.db2.gz FSGFLDYDVJABDF-UHFFFAOYSA-N 1 0 296.374 2.430 50 30 CEEARO COc1ccccc1/C=C/C=[NH+]/n1c(C)nnc1C ZINC000001739329 361220856 /nfs/dbraw/zinc/22/08/56/361220856.db2.gz LXQFYNXTJMCJFF-UYLQCNQNSA-N 1 0 256.309 2.451 50 30 CEEARO CC(C)NC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000004691618 361326507 /nfs/dbraw/zinc/32/65/07/361326507.db2.gz LQBKWQCTMWVATF-UHFFFAOYSA-N 1 0 285.391 2.295 50 30 CEEARO CC[C@@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCCC2)C1 ZINC000030142975 361696167 /nfs/dbraw/zinc/69/61/67/361696167.db2.gz GDNJZZSGLNLXKV-CQSZACIVSA-N 1 0 277.412 2.451 50 30 CEEARO C=CCCC[C@@H](C)[NH+]1CCN(CC(C)(C)O)CC1 ZINC000095459865 364386485 /nfs/dbraw/zinc/38/64/85/364386485.db2.gz ZDDTUTWRPPOAKY-CQSZACIVSA-N 1 0 254.418 2.120 50 30 CEEARO C[NH+]=C(NCCC1=CCOCC1)NCC(C1CC1)C1CC1 ZINC000095974091 364395671 /nfs/dbraw/zinc/39/56/71/364395671.db2.gz KOSRJWBIMPGUOJ-UHFFFAOYSA-N 1 0 291.439 2.324 50 30 CEEARO COC(=O)c1[nH]c2cc(OC)ccc2c1/[NH+]=C/N(C)C ZINC000100152364 364541007 /nfs/dbraw/zinc/54/10/07/364541007.db2.gz SFLDAKIQUWYBQM-OVCLIPMQSA-N 1 0 275.308 2.185 50 30 CEEARO C[NH+](C)CCCCNC(=O)Nc1ccc(C#N)cc1 ZINC000225519886 370300162 /nfs/dbraw/zinc/30/01/62/370300162.db2.gz VWEKUUSHQRSQCC-UHFFFAOYSA-N 1 0 260.341 2.022 50 30 CEEARO CC(C)N(CC[NH+]1CCCCCC1)c1cnc(C#N)cn1 ZINC000241470633 189904733 /nfs/dbraw/zinc/90/47/33/189904733.db2.gz NWSRGMCIFQFEKD-UHFFFAOYSA-N 1 0 287.411 2.439 50 30 CEEARO C=CC[C@@H]1[N@@H+](CCN2C(=O)CCC2=O)CCCC1(C)C ZINC000277762070 374635651 /nfs/dbraw/zinc/63/56/51/374635651.db2.gz MIVCCADIASLIRL-ZDUSSCGKSA-N 1 0 278.396 2.202 50 30 CEEARO CC(C)C[C@](C)([NH2+]Cc1cc(C#N)ccc1F)C(N)=O ZINC000096419582 256762376 /nfs/dbraw/zinc/76/23/76/256762376.db2.gz FKMLLXBWNBQUCC-HNNXBMFYSA-N 1 0 277.343 2.077 50 30 CEEARO CC[NH+]=C(NCCc1ccc(OC(F)F)cc1)N(C)C ZINC000096406307 256768357 /nfs/dbraw/zinc/76/83/57/256768357.db2.gz OUALNPYCBWOFLU-UHFFFAOYSA-N 1 0 285.338 2.358 50 30 CEEARO Cc1ccc(NC(=O)N2CC[C@@H]([NH+](C)C)C2)cc1C#N ZINC000095497307 256880598 /nfs/dbraw/zinc/88/05/98/256880598.db2.gz YBSBAAZVHGYAHK-CQSZACIVSA-N 1 0 272.352 2.035 50 30 CEEARO N#Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)nc1 ZINC000014244994 394465618 /nfs/dbraw/zinc/46/56/18/394465618.db2.gz AHWWNUUQRSZGLC-UHFFFAOYSA-N 1 0 278.359 2.275 50 30 CEEARO N#Cc1cccnc1N1CC[NH+](C2CCCC2)CC1 ZINC000045026684 394508943 /nfs/dbraw/zinc/50/89/43/394508943.db2.gz JFNMGGKGUHEPOA-UHFFFAOYSA-N 1 0 256.353 2.018 50 30 CEEARO N#Cc1c(Cl)nsc1N1CCC[N@@H+]2CCC[C@@H]2C1 ZINC000071899491 394589987 /nfs/dbraw/zinc/58/99/87/394589987.db2.gz FFRGTDPFDGHWFV-SECBINFHSA-N 1 0 282.800 2.343 50 30 CEEARO C[N@H+](CC#CCNC(=O)C1CCC1)Cc1ccccc1 ZINC000075165148 394611356 /nfs/dbraw/zinc/61/13/56/394611356.db2.gz NWRCCZAAIOAAQP-UHFFFAOYSA-N 1 0 270.376 2.038 50 30 CEEARO Cc1cc(C)c(C#N)c(N2CC[N@@H+]3CCCC[C@@H]3C2)n1 ZINC000083420579 394640517 /nfs/dbraw/zinc/64/05/17/394640517.db2.gz LPGIEJXWENLGGK-CQSZACIVSA-N 1 0 270.380 2.245 50 30 CEEARO Cc1ccc2nc(C3C(O)=CN(C4CCCC4)C3=[NH2+])[nH]c2c1 ZINC000007995056 170312810 /nfs/dbraw/zinc/31/28/10/170312810.db2.gz LQIMDVJROLNEBS-UHFFFAOYSA-N 1 0 296.374 2.326 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCOC)cc1OCC ZINC000008254470 170327459 /nfs/dbraw/zinc/32/74/59/170327459.db2.gz ICCDBGCLSGQKGN-UHFFFAOYSA-N 1 0 265.353 2.386 50 30 CEEARO Cc1c[n+]2ccccc2n1CC(=O)c1ccccc1 ZINC000022018621 171349447 /nfs/dbraw/zinc/34/94/47/171349447.db2.gz HZTSFELXFDXQPC-UHFFFAOYSA-N 1 0 251.309 2.418 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000071875435 176285171 /nfs/dbraw/zinc/28/51/71/176285171.db2.gz ZWRDRZKBFNLGDV-INIZCTEOSA-N 1 0 266.348 2.419 50 30 CEEARO CC1(C)C(c2ccccc2)[N+](=O)[C@@]2(CCCCC2=O)N1O ZINC000001800680 278183788 /nfs/dbraw/zinc/18/37/88/278183788.db2.gz YLQSHXHWFBZPBD-INIZCTEOSA-N 1 0 288.347 2.309 50 30 CEEARO C[C@H]([NH2+]CC1(C)OCCCO1)c1ccc(C#N)cc1 ZINC000190656015 278255541 /nfs/dbraw/zinc/25/55/41/278255541.db2.gz CMDUKJKDUBHRBY-LBPRGKRZSA-N 1 0 260.337 2.362 50 30 CEEARO CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]CCCCC#N ZINC000097165628 281355729 /nfs/dbraw/zinc/35/57/29/281355729.db2.gz SCBCCLZFFSHRME-DCGLDWPTSA-N 1 0 256.415 2.350 50 30 CEEARO Cc1ccc(S(=O)(=O)OCC23CC[NH+](CC2)CC3)cc1 ZINC000068604169 301698014 /nfs/dbraw/zinc/69/80/14/301698014.db2.gz QEXVWOAHTHPLCM-UHFFFAOYSA-N 1 0 295.404 2.186 50 30 CEEARO C#CCCC1(CCC(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)N=N1 ZINC000952881951 815075876 /nfs/dbraw/zinc/07/58/76/815075876.db2.gz KSWGDKMATKFCFL-AGUYFDCRSA-N 1 0 288.395 2.084 50 30 CEEARO C#CCCC1(CCC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)N=N1 ZINC000952880639 815074981 /nfs/dbraw/zinc/07/49/81/815074981.db2.gz HFEZPVQDJXBSDR-CQSZACIVSA-N 1 0 288.395 2.039 50 30 CEEARO C=C(C)C[C@H](C)C(=O)N1C[C@]2(C)C[N@H+](C)C[C@]2(C)C1 ZINC000585128487 813694293 /nfs/dbraw/zinc/69/42/93/813694293.db2.gz CFYWECFQODCXJY-CWRNSKLLSA-N 1 0 264.413 2.389 50 30 CEEARO N#Cc1ccc(C[N@H+]2CCC[C@H](C(=O)NCC3CC3)C2)cc1 ZINC000047981153 362237470 /nfs/dbraw/zinc/23/74/70/362237470.db2.gz NMJZVLQOMAXDSF-KRWDZBQOSA-N 1 0 297.402 2.296 50 30 CEEARO [NH2+]=C(NCCNC(=O)C1CCCCC1)Nc1ccccc1 ZINC000075126487 343839463 /nfs/dbraw/zinc/83/94/63/343839463.db2.gz QIEPUPJTSNMRSK-UHFFFAOYSA-N 1 0 288.395 2.110 50 30 CEEARO C[N@H+](CCNc1nccnc1C#N)Cc1ccc(F)cc1 ZINC000096452687 529918415 /nfs/dbraw/zinc/91/84/15/529918415.db2.gz XSCXTUXJZWIPTI-UHFFFAOYSA-N 1 0 285.326 2.031 50 30 CEEARO CC(C)(C)[C@@H]([NH2+]C/C=C/c1ccc(C#N)cc1)C(N)=O ZINC000170603139 344485626 /nfs/dbraw/zinc/48/56/26/344485626.db2.gz ZGSUEGQNTKXCMH-NNTXTVRGSA-N 1 0 271.364 2.061 50 30 CEEARO CN(C(=[NH2+])NC1CC(c2cccc(F)c2)C1)C1CC1 ZINC000195559363 344521908 /nfs/dbraw/zinc/52/19/08/344521908.db2.gz JODGMLWPHGMBHP-UHFFFAOYSA-N 1 0 261.344 2.481 50 30 CEEARO C[C@@H]([N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1)C1(C)CC1 ZINC000107151707 186160350 /nfs/dbraw/zinc/16/03/50/186160350.db2.gz VBWRFZLTXRBUJN-UKRRQHHQSA-N 1 0 288.391 2.418 50 30 CEEARO C[C@H]([NH2+]CCOc1ccc(C#N)cc1)[C@H](C)n1cccn1 ZINC000069899282 363012404 /nfs/dbraw/zinc/01/24/04/363012404.db2.gz PUSWPPMAJGZZBJ-KBPBESRZSA-N 1 0 284.363 2.373 50 30 CEEARO C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1 ZINC000075110721 363442264 /nfs/dbraw/zinc/44/22/64/363442264.db2.gz DCRROLHLQVPKFE-NHYWBVRUSA-N 1 0 284.363 2.162 50 30 CEEARO C#Cc1cccc(NC(=O)N2CC[N@@H+](C)[C@@H](C)[C@H]2C)c1 ZINC000095467045 540163641 /nfs/dbraw/zinc/16/36/41/540163641.db2.gz MKRMPDRSBFTRLS-QWHCGFSZSA-N 1 0 271.364 2.224 50 30 CEEARO C#CCNC(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000078926014 363556577 /nfs/dbraw/zinc/55/65/77/363556577.db2.gz XARYXINBNULHSU-ALOPSCKCSA-N 1 0 297.402 2.114 50 30 CEEARO C[NH+](C)CCNc1oc(-c2ccc(F)cc2)nc1C#N ZINC000000529130 361184701 /nfs/dbraw/zinc/18/47/01/361184701.db2.gz MRSNRSRYJSAQTB-UHFFFAOYSA-N 1 0 274.299 2.326 50 30 CEEARO CCCC[NH+](CC#C[C@H](C)OCCO)CCCC ZINC000002310805 361231173 /nfs/dbraw/zinc/23/11/73/361231173.db2.gz PCXWEZNGAJWYBW-HNNXBMFYSA-N 1 0 255.402 2.289 50 30 CEEARO C[NH+](C)[C@H]1CCCCN(C(=O)c2cc(F)cc(C#N)c2)C1 ZINC000082160638 363752263 /nfs/dbraw/zinc/75/22/63/363752263.db2.gz WXFGAYIAHPCCRY-HNNXBMFYSA-N 1 0 289.354 2.254 50 30 CEEARO CC(C)[NH+]1CCC(NC(=O)c2cccc(C#N)c2)CC1 ZINC000012903606 361408021 /nfs/dbraw/zinc/40/80/21/361408021.db2.gz LJDBJXZWBNRKHB-UHFFFAOYSA-N 1 0 271.364 2.161 50 30 CEEARO C[C@@H]([N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1)C(C)(C)C ZINC000027134680 361648281 /nfs/dbraw/zinc/64/82/81/361648281.db2.gz UQVINFGPICAHAN-ABAIWWIYSA-N 1 0 265.401 2.161 50 30 CEEARO C=CCC[NH2+][C@@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000084655996 363818079 /nfs/dbraw/zinc/81/80/79/363818079.db2.gz AMBWJXUKLIETIC-CYBMUJFWSA-N 1 0 252.745 2.206 50 30 CEEARO C[C@@H](CC#N)N1CCC(CC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000089930303 364017911 /nfs/dbraw/zinc/01/79/11/364017911.db2.gz OSZVLVDWYXJTHD-ARFHVFGLSA-N 1 0 293.455 2.500 50 30 CEEARO N#Cc1csc(C[NH2+][C@@H](CO)Cc2ccccc2)c1 ZINC000093492672 364194209 /nfs/dbraw/zinc/19/42/09/364194209.db2.gz JDUBSAMGESBPHO-CQSZACIVSA-N 1 0 272.373 2.313 50 30 CEEARO C[C@H](Nc1cc[nH+]c(CC#N)c1)C(=O)N1CCCC[C@H]1C ZINC000095455274 364385085 /nfs/dbraw/zinc/38/50/85/364385085.db2.gz DXNOJXJLJVZLTM-OLZOCXBDSA-N 1 0 286.379 2.349 50 30 CEEARO C=C(Br)C[N@H+]1CCC[C@H](C2(C)OCCO2)C1 ZINC000097106890 364452628 /nfs/dbraw/zinc/45/26/28/364452628.db2.gz VOPKZWUGFSTJKN-NSHDSACASA-N 1 0 290.201 2.370 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)NC[C@@]2(C)CCCS2)CC1 ZINC000096467133 364424364 /nfs/dbraw/zinc/42/43/64/364424364.db2.gz AIOVVHVJJWADHY-OAHLLOKOSA-N 1 0 297.468 2.222 50 30 CEEARO CNC(=[NH2+])N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000097229892 364482963 /nfs/dbraw/zinc/48/29/63/364482963.db2.gz HXQWBCLIWMDBDU-NSHDSACASA-N 1 0 287.285 2.023 50 30 CEEARO C[NH+](C)CCNC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000100152297 364541030 /nfs/dbraw/zinc/54/10/30/364541030.db2.gz SQEVQGLBWLAOOO-AWEZNQCLSA-N 1 0 258.365 2.168 50 30 CEEARO CCNC(NCc1ccc(OCC)c(F)c1)=[NH+]CC ZINC000170622001 367388493 /nfs/dbraw/zinc/38/84/93/367388493.db2.gz OTHKKYUMOGZHHG-UHFFFAOYSA-N 1 0 267.348 2.299 50 30 CEEARO CN1CCCC1=[NH+]C(=Nc1ccccc1)N1CCOCC1 ZINC000252623375 371459594 /nfs/dbraw/zinc/45/95/94/371459594.db2.gz OPPLDIXFHYTSSR-UHFFFAOYSA-N 1 0 286.379 2.130 50 30 CEEARO C[N@@H+]1CCC[C@@H](CN2CCN(c3ccccc3C#N)CC2)C1 ZINC000299802225 379144385 /nfs/dbraw/zinc/14/43/85/379144385.db2.gz ZGASMPQDWUYPHX-MRXNPFEDSA-N 1 0 298.434 2.022 50 30 CEEARO CC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 ZINC000004184514 394455131 /nfs/dbraw/zinc/45/51/31/394455131.db2.gz IQEPDWNNDXWUOP-XHSDSOJGSA-N 1 0 296.431 2.245 50 30 CEEARO N#Cc1ccc(N2CC[N@@H+]3CCCC[C@H]3C2)c(F)c1 ZINC000252668423 394572856 /nfs/dbraw/zinc/57/28/56/394572856.db2.gz WQJOMPOBLPRQCS-ZDUSSCGKSA-N 1 0 259.328 2.372 50 30 CEEARO C=CCC(=O)NC[C@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000067774670 394580137 /nfs/dbraw/zinc/58/01/37/394580137.db2.gz JWHBXWMAKHJDEV-CQSZACIVSA-N 1 0 283.375 2.072 50 30 CEEARO Cc1ccc2c(CCNC(=[NH2+])NC3CC3)c[nH]c2c1 ZINC000072280367 394597367 /nfs/dbraw/zinc/59/73/67/394597367.db2.gz ZSUVBCQODNHMRJ-UHFFFAOYSA-N 1 0 256.353 2.086 50 30 CEEARO C#CC[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000048368206 400194948 /nfs/dbraw/zinc/19/49/48/400194948.db2.gz XXQWHDPGVULHQX-UHFFFAOYSA-N 1 0 283.297 2.246 50 30 CEEARO C=CCc1ccccc1OCCOCC[NH2+]CCCOC ZINC000004845191 170029873 /nfs/dbraw/zinc/02/98/73/170029873.db2.gz RRMZZRARGZXHBV-UHFFFAOYSA-N 1 0 293.407 2.437 50 30 CEEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccc(F)cc2)cc1 ZINC000006221503 170183316 /nfs/dbraw/zinc/18/33/16/170183316.db2.gz AFHJKZZXKIGJKC-DJKKODMXSA-N 1 0 286.310 2.012 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCN(C)C)cc1OCC ZINC000022075903 171351972 /nfs/dbraw/zinc/35/19/72/171351972.db2.gz OFNXIPWEOUPWBU-UHFFFAOYSA-N 1 0 278.396 2.301 50 30 CEEARO N#Cc1ccc(C[NH2+]CCC(=O)NCc2ccccc2)cc1 ZINC000069779512 175853658 /nfs/dbraw/zinc/85/36/58/175853658.db2.gz VECLCNAJXLBXGT-UHFFFAOYSA-N 1 0 293.370 2.354 50 30 CEEARO C[C@]([NH3+])(CNc1ncc(C#N)cc1Cl)C1CC1 ZINC000071908234 176297057 /nfs/dbraw/zinc/29/70/57/176297057.db2.gz OAWJTEVTWWNLAM-LBPRGKRZSA-N 1 0 250.733 2.146 50 30 CEEARO C[C@H]1C[N@H+](C)CC[C@@H]1N(C)C(=O)Nc1cccc(C#N)c1 ZINC000072305998 176365850 /nfs/dbraw/zinc/36/58/50/176365850.db2.gz YSWLVPDBMYEOGI-WFASDCNBSA-N 1 0 286.379 2.362 50 30 CEEARO CC[N@H+](C)C[C@H]1CCN(c2cccc(F)c2C#N)C1 ZINC000078583996 177356684 /nfs/dbraw/zinc/35/66/84/177356684.db2.gz JVFXXDFBYRMIKE-GFCCVEGCSA-N 1 0 261.344 2.475 50 30 CEEARO C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@H](c2ccccc2)C1)C1CC1 ZINC000069655654 260262549 /nfs/dbraw/zinc/26/25/49/260262549.db2.gz MMVDZPGYUYUCOQ-MAUKXSAKSA-N 1 0 297.402 2.284 50 30 CEEARO C=CCOc1ccccc1C[N@H+]1CCC[C@@H](CO)C1 ZINC000023281539 266022700 /nfs/dbraw/zinc/02/27/00/266022700.db2.gz IEOUHFBHINWVHP-CQSZACIVSA-N 1 0 261.365 2.456 50 30 CEEARO C#CCNC(=O)C[NH2+][C@@H](c1ccccc1)C(C)(C)C ZINC000054397162 275383720 /nfs/dbraw/zinc/38/37/20/275383720.db2.gz BJRGAQHZYFVVMH-HNNXBMFYSA-N 1 0 258.365 2.113 50 30 CEEARO N#Cc1cccnc1N1CCC([NH2+][C@H]2CCSC2)CC1 ZINC000534631857 328331845 /nfs/dbraw/zinc/33/18/45/328331845.db2.gz VJQWTEJAXAEYFW-AWEZNQCLSA-N 1 0 288.420 2.017 50 30 CEEARO CC(C)(O)[C@@H]1CCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000096486808 527360427 /nfs/dbraw/zinc/36/04/27/527360427.db2.gz LOHOAANTHJIASV-AWEZNQCLSA-N 1 0 262.328 2.433 50 30 CEEARO CCCOC[C@H]1C[C@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001901262 528592787 /nfs/dbraw/zinc/59/27/87/528592787.db2.gz FOAPWBONMVQNEN-JKSUJKDBSA-N 1 0 293.407 2.224 50 30 CEEARO CC[NH+]1CCN([C@H](C)CNc2ccc(F)cc2C#N)CC1 ZINC000096453477 529152040 /nfs/dbraw/zinc/15/20/40/529152040.db2.gz LQWJCQAHFAIEIU-CYBMUJFWSA-N 1 0 290.386 2.135 50 30 CEEARO C#CCCC1(CCC(=O)NCC[N@@H+](C)C2CCCC2)N=N1 ZINC000952880664 815074658 /nfs/dbraw/zinc/07/46/58/815074658.db2.gz HWTFIEQBPPKABP-UHFFFAOYSA-N 1 0 290.411 2.333 50 30 CEEARO Cn1nccc1/C=C/C(=O)c1ccc(C[NH+](C)C)cc1 ZINC000585086311 813667450 /nfs/dbraw/zinc/66/74/50/813667450.db2.gz TZZVOXMJQNHCKE-CMDGGOBGSA-N 1 0 269.348 2.378 50 30 CEEARO C=C(C)C[C@H](C)C(=O)N1CCC(CO)([NH2+]CC(C)C)CC1 ZINC000585128051 813693444 /nfs/dbraw/zinc/69/34/44/813693444.db2.gz QOORWPLLHJUIKV-HNNXBMFYSA-N 1 0 296.455 2.188 50 30 CEEARO C[C@@H]1CCC[C@H](CO)[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000096499926 230384281 /nfs/dbraw/zinc/38/42/81/230384281.db2.gz AUBWMVDGHZTKAM-BXUZGUMPSA-N 1 0 262.328 2.433 50 30 CEEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000095949475 185038945 /nfs/dbraw/zinc/03/89/45/185038945.db2.gz QMKCQVUAQYFHEG-QGZVFWFLSA-N 1 0 297.402 2.296 50 30 CEEARO N#Cc1cc(C[NH2+][C@@H]2CCCC[C@H]2CO)ccc1F ZINC000125346442 187180872 /nfs/dbraw/zinc/18/08/72/187180872.db2.gz BIQMCOHWEDKXMK-SWLSCSKDSA-N 1 0 262.328 2.338 50 30 CEEARO C=C(C)C[N@@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000075605666 343858482 /nfs/dbraw/zinc/85/84/82/343858482.db2.gz ZFMNTZXQFHTTHV-UHFFFAOYSA-N 1 0 276.384 2.031 50 30 CEEARO CC[N@@H+]1CCC[C@H]1CN(CCC#N)Cc1ccncc1 ZINC000078788262 343963984 /nfs/dbraw/zinc/96/39/84/343963984.db2.gz DWNMXNIWYUPYHT-INIZCTEOSA-N 1 0 272.396 2.282 50 30 CEEARO N#Cc1ccc(C[NH2+]CCOc2ccc3c(c2)OCO3)cc1 ZINC000048817231 362305824 /nfs/dbraw/zinc/30/58/24/362305824.db2.gz DYQBMMCHSSWGAT-UHFFFAOYSA-N 1 0 296.326 2.456 50 30 CEEARO CCOc1ccc([C@H]2C[C@@H]2[NH+]=C(N(C)C)N(C)C)cc1 ZINC000195549126 344521524 /nfs/dbraw/zinc/52/15/24/344521524.db2.gz BXLAQZSEUARMLQ-CABCVRRESA-N 1 0 275.396 2.420 50 30 CEEARO CC(C)CCC[C@@H](C)NC(=[NH2+])NCCc1ccnn1C ZINC000252487641 344639710 /nfs/dbraw/zinc/63/97/10/344639710.db2.gz HYUUHUWIIPAXCX-CYBMUJFWSA-N 1 0 279.432 2.082 50 30 CEEARO C=CCn1cc(C[NH2+]C[C@H](O)Cc2ccccc2)c(C)n1 ZINC000055308164 362546855 /nfs/dbraw/zinc/54/68/55/362546855.db2.gz ZVXDKHZNYYAIOM-QGZVFWFLSA-N 1 0 285.391 2.071 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000058129746 362607700 /nfs/dbraw/zinc/60/77/00/362607700.db2.gz GVTPPSNDJLACEQ-IPYPFGDCSA-N 1 0 265.401 2.161 50 30 CEEARO CNC(=[NH2+])NC[C@@H](c1cccc(Cl)c1)N1CCCC1 ZINC000058184949 362610755 /nfs/dbraw/zinc/61/07/55/362610755.db2.gz UUMNGRIHEQRTJD-ZDUSSCGKSA-N 1 0 280.803 2.011 50 30 CEEARO C=CCCC(=O)NCC#CC[N@@H+](C)Cc1ccccc1 ZINC000085470608 179076365 /nfs/dbraw/zinc/07/63/65/179076365.db2.gz QYGRRBWVUYYMFL-UHFFFAOYSA-N 1 0 270.376 2.204 50 30 CEEARO N#Cc1nc(N2CCN(c3cc[nH+]cc3)CC2)ccc1Cl ZINC000067347752 362906436 /nfs/dbraw/zinc/90/64/36/362906436.db2.gz PUGBFPNZOHATCD-UHFFFAOYSA-N 1 0 299.765 2.328 50 30 CEEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccncc1)CC2 ZINC000091562818 180192701 /nfs/dbraw/zinc/19/27/01/180192701.db2.gz HGIYKSJRGRPLLK-UHFFFAOYSA-N 1 0 299.418 2.472 50 30 CEEARO NC(=[NH2+])NCCSc1cc(C(F)(F)F)cc(Cl)n1 ZINC000091695081 180228890 /nfs/dbraw/zinc/22/88/90/180228890.db2.gz IWFLZIVQRLGFCL-UHFFFAOYSA-N 1 0 298.721 2.119 50 30 CEEARO C[C@@H]([N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1)C(C)(C)C ZINC000105662496 186068381 /nfs/dbraw/zinc/06/83/81/186068381.db2.gz UQVINFGPICAHAN-IAQYHMDHSA-N 1 0 265.401 2.161 50 30 CEEARO C=CC[N@@H+](CC1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000092361745 180368038 /nfs/dbraw/zinc/36/80/38/180368038.db2.gz ZCXBHCKPFDPQEV-NRXISQOPSA-N 1 0 285.453 2.488 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]Cc2cccc(C#N)c2)c1 ZINC000069458764 362971162 /nfs/dbraw/zinc/97/11/62/362971162.db2.gz GUXIZAOSXNGGLL-ZDUSSCGKSA-N 1 0 254.337 2.242 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000069630459 362985855 /nfs/dbraw/zinc/98/58/55/362985855.db2.gz LXAFZNJRJPBOEE-MRXNPFEDSA-N 1 0 281.363 2.062 50 30 CEEARO N#Cc1ccc(F)c(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000069662801 362988174 /nfs/dbraw/zinc/98/81/74/362988174.db2.gz GEWDOEAXGYDDJX-AWEZNQCLSA-N 1 0 299.353 2.201 50 30 CEEARO C[C@@H](Cn1cccn1)[NH2+]Cc1ccc(F)cc1C#N ZINC000069951488 363015704 /nfs/dbraw/zinc/01/57/04/363015704.db2.gz OSYLZAZGGJHSLY-NSHDSACASA-N 1 0 258.300 2.072 50 30 CEEARO O=C(NCC#CC[NH+]1CCCC1)c1ccc(Cl)cc1 ZINC000075164594 363446921 /nfs/dbraw/zinc/44/69/21/363446921.db2.gz BWPKQTKRGMZGDS-UHFFFAOYSA-N 1 0 276.767 2.169 50 30 CEEARO N#Cc1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000025337834 283189426 /nfs/dbraw/zinc/18/94/26/283189426.db2.gz JSCGTEDFBVZQGY-AWEZNQCLSA-N 1 0 288.314 2.004 50 30 CEEARO N#CC1(NC(=O)C[NH+]2CCCCCCC2)CCCC1 ZINC000003355212 361275786 /nfs/dbraw/zinc/27/57/86/361275786.db2.gz OLXLECHOSJPKAP-UHFFFAOYSA-N 1 0 263.385 2.205 50 30 CEEARO CC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)OCO2 ZINC000003263098 361270266 /nfs/dbraw/zinc/27/02/66/361270266.db2.gz KARXHMWWVQEURC-UHFFFAOYSA-O 1 0 279.360 2.230 50 30 CEEARO CCOC(=O)C[n+]1ccc2c3ccccc3[nH]c2c1C ZINC000004671192 361325759 /nfs/dbraw/zinc/32/57/59/361325759.db2.gz UPLGTVJMHMLUCY-UHFFFAOYSA-O 1 0 269.324 2.480 50 30 CEEARO C#CCOc1cc(Br)c(C[NH2+]C)cc1OC ZINC000004670864 361325971 /nfs/dbraw/zinc/32/59/71/361325971.db2.gz NLLIFSNXIKMWBL-UHFFFAOYSA-N 1 0 284.153 2.189 50 30 CEEARO COc1ccc(C(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-] ZINC000004831587 361329154 /nfs/dbraw/zinc/32/91/54/361329154.db2.gz KPHVJQGSSGHROQ-UHFFFAOYSA-N 1 0 287.295 2.082 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])N[C@@H](C)c2ccccc2)n1 ZINC000013154450 361421263 /nfs/dbraw/zinc/42/12/63/361421263.db2.gz AJTBWVSZFCBVQL-LBPRGKRZSA-N 1 0 269.352 2.390 50 30 CEEARO CCOC(=O)[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000019485755 361538962 /nfs/dbraw/zinc/53/89/62/361538962.db2.gz FQIUNYHYGZAKHI-HNNXBMFYSA-N 1 0 272.348 2.333 50 30 CEEARO CC(C)C[C@@H](C)[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000027139055 361648991 /nfs/dbraw/zinc/64/89/91/361648991.db2.gz BBGMDSRKTBSMAP-DOMZBBRYSA-N 1 0 265.401 2.161 50 30 CEEARO CC[NH+]=C(NCc1noc(C)n1)N[C@@H]1CCC[C@H](CC)C1 ZINC000088965656 363927548 /nfs/dbraw/zinc/92/75/48/363927548.db2.gz NXOZSFWKFJVILF-QWHCGFSZSA-N 1 0 293.415 2.402 50 30 CEEARO C=CC[C@@]1(CO)CCCN(C(=O)CCC[NH+]2CCCC2)C1 ZINC000091997674 364074998 /nfs/dbraw/zinc/07/49/98/364074998.db2.gz LBLGKYQBMYIAHY-QGZVFWFLSA-N 1 0 294.439 2.040 50 30 CEEARO C=CC[N@@H+](CC1CCC(C)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000092361744 364075529 /nfs/dbraw/zinc/07/55/29/364075529.db2.gz ZCXBHCKPFDPQEV-YMAMQOFZSA-N 1 0 285.453 2.488 50 30 CEEARO C[NH+](C)[C@@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097145415 364465451 /nfs/dbraw/zinc/46/54/51/364465451.db2.gz GYPABYFEIMHFEU-QWHCGFSZSA-N 1 0 274.324 2.361 50 30 CEEARO C[C@H](CNC(=O)C1(C#N)CCCC1)[N@@H+]1CCCC[C@@H]1C ZINC000106129489 364704615 /nfs/dbraw/zinc/70/46/15/364704615.db2.gz ZMVUICAUFYXTEB-UONOGXRCSA-N 1 0 277.412 2.449 50 30 CEEARO Cc1ccnc(N2CCC[C@H]([NH+](C)C)CC2)c1C#N ZINC000253432745 371522657 /nfs/dbraw/zinc/52/26/57/371522657.db2.gz NJXORVIGMMYKLV-ZDUSSCGKSA-N 1 0 258.369 2.182 50 30 CEEARO C[C@H](c1ccccc1)[NH+]1CCC(C#N)(N2CCOCC2)CC1 ZINC000328595955 376854970 /nfs/dbraw/zinc/85/49/70/376854970.db2.gz LKSIACMUXPPSOU-MRXNPFEDSA-N 1 0 299.418 2.438 50 30 CEEARO N#CCC(=O)N1CCC2(C1)CC[NH+](Cc1ccccc1)CC2 ZINC000294660892 378003865 /nfs/dbraw/zinc/00/38/65/378003865.db2.gz RLFPVQZWHBDYLM-UHFFFAOYSA-N 1 0 297.402 2.415 50 30 CEEARO C[N@H+](CCCc1ccccc1)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000036395340 394494922 /nfs/dbraw/zinc/49/49/22/394494922.db2.gz YVJCXFFJAFIYOZ-GOSISDBHSA-N 1 0 299.418 2.359 50 30 CEEARO Cc1ccc(C#N)c(N2CCC[C@@]3(CC[N@@H+](C)C3)C2)n1 ZINC000067740584 394579916 /nfs/dbraw/zinc/57/99/16/394579916.db2.gz DGRGCKSHMKLKLC-INIZCTEOSA-N 1 0 270.380 2.184 50 30 CEEARO C=CC[C@@]1(CO)CCCN(C(=O)C[N@@H+](C)C2CCCC2)C1 ZINC000091952235 394659768 /nfs/dbraw/zinc/65/97/68/394659768.db2.gz JERKLECKEGPZKF-QGZVFWFLSA-N 1 0 294.439 2.038 50 30 CEEARO C[C@H](NC(=O)CCc1cnccn1)C1=CC[N@H+](C)CC1 ZINC000330036552 394598784 /nfs/dbraw/zinc/59/87/84/394598784.db2.gz YIRZRVRDIBGBFW-LBPRGKRZSA-N 1 0 274.368 2.016 50 30 CEEARO Cc1cccc[n+]1CC(=O)c1cc2ccccc2oc1=O ZINC000003180455 169865772 /nfs/dbraw/zinc/86/57/72/169865772.db2.gz JZYTZAAUHXIZAE-UHFFFAOYSA-N 1 0 280.303 2.272 50 30 CEEARO C[N@@H+]1CCCN(c2nc3ccccc3cc2C#N)CC1 ZINC000071389751 176147819 /nfs/dbraw/zinc/14/78/19/176147819.db2.gz YFCQTBNFTSEISF-UHFFFAOYSA-N 1 0 266.348 2.248 50 30 CEEARO C=CCn1cc(C[NH2+]C[C@H]2CC(CC)=NO2)c(C)n1 ZINC000055568664 519281004 /nfs/dbraw/zinc/28/10/04/519281004.db2.gz VFLWOSAXQKHXJA-CQSZACIVSA-N 1 0 262.357 2.022 50 30 CEEARO C#CC[C@H](CO)[NH2+]Cc1ccc(N(C)c2ccccc2)nc1 ZINC000585118354 813684328 /nfs/dbraw/zinc/68/43/28/813684328.db2.gz LKLPOPDNVODOPZ-MRXNPFEDSA-N 1 0 295.386 2.323 50 30 CEEARO C[N@@H+]1CCC[C@H]1COc1ncc(C#N)cc1Cl ZINC000585652813 814639899 /nfs/dbraw/zinc/63/98/99/814639899.db2.gz XDMSJLSUKQPTAB-JTQLQIEISA-N 1 0 251.717 2.080 50 30 CEEARO C#C[C@H](CCC)N[C@@H](C[NH3+])c1cc(F)cc(F)c1 ZINC000229948155 816665897 /nfs/dbraw/zinc/66/58/97/816665897.db2.gz WKPNTPNMDVVYPA-KGLIPLIRSA-N 1 0 252.308 2.356 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C1CC1 ZINC000036098440 361827793 /nfs/dbraw/zinc/82/77/93/361827793.db2.gz YGCMJJGUZMYSQK-INIZCTEOSA-N 1 0 291.391 2.223 50 30 CEEARO CC1CC[NH+](CCNC(=O)c2ccc(C#N)cc2)CC1 ZINC000036393014 361844843 /nfs/dbraw/zinc/84/48/43/361844843.db2.gz PUFPCHRCDLDMNG-UHFFFAOYSA-N 1 0 271.364 2.020 50 30 CEEARO CC1CC[NH+](CCNC(=O)C2(C#N)CCCCC2)CC1 ZINC000048276858 362253279 /nfs/dbraw/zinc/25/32/79/362253279.db2.gz YZKFPRXBVXGVGD-UHFFFAOYSA-N 1 0 277.412 2.309 50 30 CEEARO CCNC(NCc1ccc(C)cc1N(C)C)=[NH+]CC ZINC000084733778 344089130 /nfs/dbraw/zinc/08/91/30/344089130.db2.gz HJACJEKFRWJKEK-UHFFFAOYSA-N 1 0 262.401 2.136 50 30 CEEARO [NH2+]=C(NCCCSc1nccs1)N1CCCCC1 ZINC000225455420 344545799 /nfs/dbraw/zinc/54/57/99/344545799.db2.gz WGWHRCFTVQHIKX-UHFFFAOYSA-N 1 0 284.454 2.426 50 30 CEEARO Cc1[nH]c(C[NH+]2CCC([C@H](C)CO)CC2)cc1C#N ZINC000584886570 344997419 /nfs/dbraw/zinc/99/74/19/344997419.db2.gz QTAOFXBMEYRUCO-LLVKDONJSA-N 1 0 261.369 2.035 50 30 CEEARO Cc1ccoc1C(=O)NC1CC[NH+](CCCC#N)CC1 ZINC000058392276 362627035 /nfs/dbraw/zinc/62/70/35/362627035.db2.gz HYFHBSCOBWGOBK-UHFFFAOYSA-N 1 0 275.352 2.086 50 30 CEEARO N#Cc1ccc(OCCN2CCC[C@@H]([NH+]3CCCC3)C2)cc1 ZINC000065591959 362840253 /nfs/dbraw/zinc/84/02/53/362840253.db2.gz VVXCAGAVBLJDEE-QGZVFWFLSA-N 1 0 299.418 2.497 50 30 CEEARO C=CCn1cc(CN2CC[N@@H+](C(C)C)[C@H](C)C2)c(C)n1 ZINC000067920318 362931969 /nfs/dbraw/zinc/93/19/69/362931969.db2.gz XPMCEEPKJBWQSH-CQSZACIVSA-N 1 0 276.428 2.292 50 30 CEEARO Cc1nc(C)n(C[C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)n1 ZINC000069454202 362970233 /nfs/dbraw/zinc/97/02/33/362970233.db2.gz TWJRAKWQWXKNIH-QGZVFWFLSA-N 1 0 295.390 2.431 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]CCOc2ccc(C#N)cc2)c1 ZINC000069534821 362978698 /nfs/dbraw/zinc/97/86/98/362978698.db2.gz PPWRKNZHRHNYSR-AWEZNQCLSA-N 1 0 284.363 2.120 50 30 CEEARO CCCCNC(=[NH2+])NC[C@H](c1ccc(OC)cc1)N(C)C ZINC000069808939 363003289 /nfs/dbraw/zinc/00/32/89/363003289.db2.gz NJMXEYFODWUGRY-OAHLLOKOSA-N 1 0 292.427 2.002 50 30 CEEARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000069925177 363013702 /nfs/dbraw/zinc/01/37/02/363013702.db2.gz SVSITLJGURASII-IRXDYDNUSA-N 1 0 297.402 2.186 50 30 CEEARO N#Cc1ccccc1OCC[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000070037124 363023519 /nfs/dbraw/zinc/02/35/19/363023519.db2.gz WUTQULVIOSIRML-MRXNPFEDSA-N 1 0 296.374 2.298 50 30 CEEARO CC[C@H](C(=O)NCC#CC[NH+]1CCCC1)c1ccccc1 ZINC000075164632 363446848 /nfs/dbraw/zinc/44/68/48/363446848.db2.gz ZTRJJPZXWICWIX-KRWDZBQOSA-N 1 0 284.403 2.396 50 30 CEEARO N#Cc1ccc(C[NH2+][C@]2(CO)CCOc3ccccc32)cc1 ZINC000225648386 283149305 /nfs/dbraw/zinc/14/93/05/283149305.db2.gz SLZCKTYZYDIXOZ-SFHVURJKSA-N 1 0 294.354 2.318 50 30 CEEARO Cc1cc(C#N)c(N(C)CC[NH+]2CCCC2)nc1C ZINC000670472306 540429407 /nfs/dbraw/zinc/42/94/07/540429407.db2.gz PYOGPUOHPDFPGD-UHFFFAOYSA-N 1 0 258.369 2.102 50 30 CEEARO C=CCn1cc(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)c(C)n1 ZINC000670474317 540430450 /nfs/dbraw/zinc/43/04/50/540430450.db2.gz JMJRVAXKIOLFSC-CQSZACIVSA-N 1 0 285.395 2.480 50 30 CEEARO C=C(C)C#CC[N+]1(CC#Cc2ccccc2)CCOCC1 ZINC000000528656 361184254 /nfs/dbraw/zinc/18/42/54/361184254.db2.gz BXCNMHLKUDXSJI-UHFFFAOYSA-N 1 0 280.391 2.465 50 30 CEEARO COc1ccc(C(=O)C[n+]2ccc(C)cc2)cc1OC ZINC000004543146 361320833 /nfs/dbraw/zinc/32/08/33/361320833.db2.gz ZWTXHKWODQQCOB-UHFFFAOYSA-N 1 0 272.324 2.183 50 30 CEEARO CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH2+]C ZINC000082101397 363750337 /nfs/dbraw/zinc/75/03/37/363750337.db2.gz YEWBXSQDOFMLRB-UHFFFAOYSA-N 1 0 289.335 2.460 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCC(C)CC1 ZINC000023220047 361596024 /nfs/dbraw/zinc/59/60/24/361596024.db2.gz OPMCFMOLPVAWRB-UKRRQHHQSA-N 1 0 265.401 2.161 50 30 CEEARO C=CCC[N@@H+](C)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000093332056 364165874 /nfs/dbraw/zinc/16/58/74/364165874.db2.gz BZKCNEQIYUPQMK-GFCCVEGCSA-N 1 0 297.196 2.483 50 30 CEEARO C#CCNC(=O)N1CCC(CC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000095418354 364368114 /nfs/dbraw/zinc/36/81/14/364368114.db2.gz LIZOUKVLCCSRMG-HNNXBMFYSA-N 1 0 291.439 2.306 50 30 CEEARO C[NH+]=C(NCCC1=CCOCC1)NCCC1CCCC1 ZINC000095974298 364395977 /nfs/dbraw/zinc/39/59/77/364395977.db2.gz WUMPWXGVFSZHHL-UHFFFAOYSA-N 1 0 279.428 2.469 50 30 CEEARO N#Cc1ccc(C[NH2+][C@@H](CO)Cc2ccccc2)s1 ZINC000097098987 364449872 /nfs/dbraw/zinc/44/98/72/364449872.db2.gz KLTWAPBILUZEEK-CYBMUJFWSA-N 1 0 272.373 2.313 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)o1 ZINC000097103959 364450608 /nfs/dbraw/zinc/45/06/08/364450608.db2.gz XLSPXWFZQJCPRY-LBPRGKRZSA-N 1 0 256.309 2.012 50 30 CEEARO C[C@H]([NH2+]CCOc1ccccc1C#N)[C@@H]1CCCO1 ZINC000097111624 364454839 /nfs/dbraw/zinc/45/48/39/364454839.db2.gz NHQGYCIDZHXOMN-JSGCOSHPSA-N 1 0 260.337 2.094 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]2CCCCC[C@@H]2C(N)=O)c1 ZINC000097113897 364456843 /nfs/dbraw/zinc/45/68/43/364456843.db2.gz DEJCFURFHJYIFI-GJZGRUSLSA-N 1 0 271.364 2.082 50 30 CEEARO CN(C)C(=[NH+]Cc1cccc2cccnc21)N(C)C ZINC000104182460 364683109 /nfs/dbraw/zinc/68/31/09/364683109.db2.gz PZCQASBCKGAAEZ-UHFFFAOYSA-N 1 0 256.353 2.214 50 30 CEEARO CC#CC[C@H](CO)[NH2+]Cc1cnc(C)n1-c1ccccc1 ZINC000585116884 367179081 /nfs/dbraw/zinc/17/90/81/367179081.db2.gz LKCYTLBNZCGYCC-OAHLLOKOSA-N 1 0 283.375 2.045 50 30 CEEARO C(=Nc1ccc(N2CC[NH2+]CC2)cc1)c1cccnc1 ZINC000252611941 371459076 /nfs/dbraw/zinc/45/90/76/371459076.db2.gz IOPKFQHSCCVAGV-UHFFFAOYSA-N 1 0 266.348 2.242 50 30 CEEARO C#C[C@@H](NC(=O)NC1CC[NH+](C2CCCC2)CC1)C(C)C ZINC000253428351 371521247 /nfs/dbraw/zinc/52/12/47/371521247.db2.gz KODPBBNWFZINFF-MRXNPFEDSA-N 1 0 291.439 2.350 50 30 CEEARO C[C@H](C(=O)N1CCC(C)(C#N)CC1)[NH+]1CCCCCC1 ZINC000336317344 298007069 /nfs/dbraw/zinc/00/70/69/298007069.db2.gz LPRQWLCEQIKLKY-CQSZACIVSA-N 1 0 277.412 2.403 50 30 CEEARO CC(C)(C)[NH2+]C[C@H](O)COc1cccc2[nH]c(C#N)cc21 ZINC000003995779 169927926 /nfs/dbraw/zinc/92/79/26/169927926.db2.gz QXIUMMLTJVHILT-LBPRGKRZSA-N 1 0 287.363 2.167 50 30 in-vitro CEEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(O)cc1 ZINC000004785558 170016969 /nfs/dbraw/zinc/01/69/69/170016969.db2.gz JHHJNTPRJIKLDL-SHLUWWQESA-N 1 0 296.417 2.390 50 30 CEEARO CCN(CC)c1ccc(/C=[NH+]/[C@H]2CCS(=O)(=O)C2)cc1 ZINC000005583792 170116167 /nfs/dbraw/zinc/11/61/67/170116167.db2.gz LZTSPHHPXPDUNC-LUYJPIOASA-N 1 0 294.420 2.139 50 30 CEEARO Cc1ccc(C(C)C)c(OCC#CCN2CC[NH2+]CC2)c1 ZINC000020406241 171182697 /nfs/dbraw/zinc/18/26/97/171182697.db2.gz YQHSVZCVBFUJNZ-UHFFFAOYSA-N 1 0 286.419 2.406 50 30 CEEARO C[N+]1(CCO/N=C/c2ccccn2)CCCCCC1 ZINC000039253247 174167661 /nfs/dbraw/zinc/16/76/61/174167661.db2.gz FOFLPBSSZARPAY-SAPNQHFASA-N 1 0 262.377 2.453 50 30 CEEARO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C)cc1C ZINC000040002616 174181584 /nfs/dbraw/zinc/18/15/84/174181584.db2.gz AZPBVQFTMCTZIS-CQSZACIVSA-N 1 0 260.381 2.426 50 30 CEEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@@H]2Cn2cccn2)cc1 ZINC000071875407 176285210 /nfs/dbraw/zinc/28/52/10/176285210.db2.gz ABDQVYDHJCGCFK-MRXNPFEDSA-N 1 0 296.374 2.298 50 30 CEEARO CC[C@@H]1CN(c2ccnc(OC)c2C#N)CC[N@@H+]1C(C)C ZINC000077322828 177252379 /nfs/dbraw/zinc/25/23/79/177252379.db2.gz NIPZJBGAOBBIOA-CYBMUJFWSA-N 1 0 288.395 2.271 50 30 CEEARO Cc1ccc(COc2ccc(C=NNC(N)=[NH2+])cc2)cc1 ZINC000005101442 261355322 /nfs/dbraw/zinc/35/53/22/261355322.db2.gz LAFVPZJCYFRKGQ-VXLYETTFSA-N 1 0 282.347 2.181 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)N2CCS[C@@H](C)[C@H]2C)CC1 ZINC000098010567 526428901 /nfs/dbraw/zinc/42/89/01/526428901.db2.gz NJJHEWFGYDWXMU-OLZOCXBDSA-N 1 0 297.468 2.172 50 30 CEEARO C#CCOC1CC[NH+](C[C@@H](O)c2cc(C)ccc2C)CC1 ZINC000096441420 527061041 /nfs/dbraw/zinc/06/10/41/527061041.db2.gz CUQKLRVGJGVNFM-GOSISDBHSA-N 1 0 287.403 2.451 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nncn3CC2)CC1 ZINC000012185121 642989741 /nfs/dbraw/zinc/98/97/41/642989741.db2.gz AUPQFNAHBBDRMM-OAHLLOKOSA-N 1 0 272.396 2.439 50 30 CEEARO Cc1cc(C#N)c(N[C@@H]2CCC[C@H]2[NH+](C)C)nc1C ZINC000826767275 810735544 /nfs/dbraw/zinc/73/55/44/810735544.db2.gz JSLJKKUZSSTATN-ZIAGYGMSSA-N 1 0 258.369 2.465 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(C)cc2)cc1 ZINC000004985824 230369321 /nfs/dbraw/zinc/36/93/21/230369321.db2.gz ILYDWFYOPBSMEV-UHFFFAOYSA-N 1 0 298.342 2.410 50 30 CEEARO C=CC[NH+]=C(NCc1ccco1)NCc1cnc(C)s1 ZINC000075582989 343858009 /nfs/dbraw/zinc/85/80/09/343858009.db2.gz IVJNFOMFQHKVQL-UHFFFAOYSA-N 1 0 290.392 2.466 50 30 CEEARO CCc1cnc(CCNC(=[NH2+])N2CCCCCC2)s1 ZINC000097228084 344243502 /nfs/dbraw/zinc/24/35/02/344243502.db2.gz MGBOSDKOENGWRQ-UHFFFAOYSA-N 1 0 280.441 2.439 50 30 CEEARO CN(C(=[NH2+])NCCCc1nc2c(s1)CCCC2)C1CC1 ZINC000181475550 344506740 /nfs/dbraw/zinc/50/67/40/344506740.db2.gz JCKSIIUWXGYZEQ-UHFFFAOYSA-N 1 0 292.452 2.363 50 30 CEEARO CNC(NC[C@@H]1CCC[C@@H](C(F)(F)F)C1)=[NH+]C ZINC000170656579 344487672 /nfs/dbraw/zinc/48/76/72/344487672.db2.gz YNWBXCFHRQTIIM-RKDXNWHRSA-N 1 0 251.296 2.150 50 30 CEEARO N#Cc1ccc(NCC(=O)OC[C@@H]2CCCCC[NH2+]2)cc1 ZINC000585139223 345007670 /nfs/dbraw/zinc/00/76/70/345007670.db2.gz JPSHTHGWUNCQMV-HNNXBMFYSA-N 1 0 287.363 2.046 50 30 CEEARO C=CCN(Cc1ccc(SC)cc1)C(=O)C1([NH3+])CC1 ZINC000055245401 362546848 /nfs/dbraw/zinc/54/68/48/362546848.db2.gz QMVALZHGDVAZQM-UHFFFAOYSA-N 1 0 276.405 2.414 50 30 CEEARO CC(C)NC(=[NH2+])NCc1c(F)c(F)cc(F)c1F ZINC000097227437 185567660 /nfs/dbraw/zinc/56/76/60/185567660.db2.gz HHPZHCNJLSBXGR-UHFFFAOYSA-N 1 0 263.238 2.056 50 30 CEEARO N#Cc1cccc(NC(=O)N2CCC3(C2)CC[NH2+]CC3)c1 ZINC000067847454 362928255 /nfs/dbraw/zinc/92/82/55/362928255.db2.gz FRZIQHMVYLYNOV-UHFFFAOYSA-N 1 0 284.363 2.166 50 30 CEEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3ncc[nH]3)C2)c(F)c1 ZINC000068991188 362951955 /nfs/dbraw/zinc/95/19/55/362951955.db2.gz FKJRWZZBPJXTTG-CYBMUJFWSA-N 1 0 299.353 2.179 50 30 CEEARO COCC[C@]1(O)CC[N@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000091845850 180270002 /nfs/dbraw/zinc/27/00/02/180270002.db2.gz NAPVJMZQDJPBLC-RHSMWYFYSA-N 1 0 288.391 2.168 50 30 CEEARO C#CC[N@@H+](Cc1c[nH]nc1-c1cccnc1)CC1CC1 ZINC000092099568 180324294 /nfs/dbraw/zinc/32/42/94/180324294.db2.gz VYKKCMRMSZIYRD-UHFFFAOYSA-N 1 0 266.348 2.317 50 30 CEEARO N#Cc1ccc(F)c(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000069662805 362988933 /nfs/dbraw/zinc/98/89/33/362988933.db2.gz GEWDOEAXGYDDJX-CQSZACIVSA-N 1 0 299.353 2.201 50 30 CEEARO CN1CC2(CC1=O)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000072477677 363137223 /nfs/dbraw/zinc/13/72/23/363137223.db2.gz WFPKJJRVTUSKCF-UHFFFAOYSA-N 1 0 283.375 2.003 50 30 CEEARO CC(C)[NH+](CC#CCNC(=O)C1CCCC1)C(C)C ZINC000075164437 363447138 /nfs/dbraw/zinc/44/71/38/363447138.db2.gz RPBIBVJNFIBOOF-UHFFFAOYSA-N 1 0 264.413 2.415 50 30 CEEARO COC[C@H]1CCC[N@H+](CCOc2ccc(C#N)cc2)C1 ZINC000079091086 363577013 /nfs/dbraw/zinc/57/70/13/363577013.db2.gz PRRRSIXUQKDJCQ-HNNXBMFYSA-N 1 0 274.364 2.295 50 30 CEEARO CCn1cc(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)cc1C#N ZINC000670455451 540417865 /nfs/dbraw/zinc/41/78/65/540417865.db2.gz NAYYXJKQAQZFNY-AWEZNQCLSA-N 1 0 283.379 2.482 50 30 CEEARO NC(=[NH2+])SC[C@@H]1CN=C(Nc2ccccc2)S1 ZINC000004003508 361295660 /nfs/dbraw/zinc/29/56/60/361295660.db2.gz IJFRNBZJXPAEHS-VIFPVBQESA-N 1 0 266.395 2.006 50 30 CEEARO C[N@@H+]1CCCN(c2oc(-c3ccccc3)nc2C#N)CC1 ZINC000082087228 363750425 /nfs/dbraw/zinc/75/04/25/363750425.db2.gz VGRPGRUYLHKAFZ-UHFFFAOYSA-N 1 0 282.347 2.355 50 30 CEEARO C#C[C@](C)(CC)OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012421461 361383953 /nfs/dbraw/zinc/38/39/53/361383953.db2.gz WTMIQVNDQDCELX-QZTJIDSGSA-N 1 0 287.403 2.224 50 30 CEEARO N#Cc1ccc(NC(=O)NCCC[NH+]2CCCC2)cc1 ZINC000012925985 361408982 /nfs/dbraw/zinc/40/89/82/361408982.db2.gz DYIXXNZCHZLRER-UHFFFAOYSA-N 1 0 272.352 2.166 50 30 CEEARO CCCC[N@H+](C)CC(=O)Nc1oc(C)c(C)c1C#N ZINC000029121246 361681116 /nfs/dbraw/zinc/68/11/16/361681116.db2.gz HIJNQMHSHJLWRG-UHFFFAOYSA-N 1 0 263.341 2.439 50 30 CEEARO C=CC[C@]1(CO)CCC[N@H+](CC(=O)NC2CCCCC2)C1 ZINC000091550976 364071768 /nfs/dbraw/zinc/07/17/68/364071768.db2.gz LLLQGVJKLPUPSK-KRWDZBQOSA-N 1 0 294.439 2.086 50 30 CEEARO C[C@H]1CN(CCCOc2ccc(C#N)cc2)C[C@@H]1[NH+](C)C ZINC000095427769 364372388 /nfs/dbraw/zinc/37/23/88/364372388.db2.gz REIIAJVNNCQOSF-YOEHRIQHSA-N 1 0 287.407 2.209 50 30 CEEARO CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]n1cnnc1 ZINC000245283714 370807530 /nfs/dbraw/zinc/80/75/30/370807530.db2.gz OJQDNCSKUPMUTC-RJZJQNJASA-N 1 0 267.336 2.424 50 30 CEEARO C[C@@H](C#N)NC(=O)[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000174322108 368010916 /nfs/dbraw/zinc/01/09/16/368010916.db2.gz YVTODHQTIJUYEM-DZGCQCFKSA-N 1 0 271.364 2.069 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCC[C@@H](c2nnc[nH]2)C1 ZINC000215173121 370173708 /nfs/dbraw/zinc/17/37/08/370173708.db2.gz AZTMZRRGVINNBD-CQSZACIVSA-N 1 0 267.336 2.056 50 30 CEEARO C[C@@H](Cc1cnccn1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000215606674 370178305 /nfs/dbraw/zinc/17/83/05/370178305.db2.gz QSTUFSZXERGFOL-ZDUSSCGKSA-N 1 0 266.348 2.411 50 30 CEEARO C#CCC[N@@H+]1C[C@@H](C(=O)NCCCC)CC[C@H]1C ZINC000225478124 370297956 /nfs/dbraw/zinc/29/79/56/370297956.db2.gz ZACHGCOGAZWUSQ-KGLIPLIRSA-N 1 0 250.386 2.027 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000229173742 370420441 /nfs/dbraw/zinc/42/04/41/370420441.db2.gz FCJPDUPEEJMVJP-GDBMZVCRSA-N 1 0 288.391 2.367 50 30 CEEARO Cc1ccc([C@H](C[NH+]=C(N(C)C)N(C)C)N2CCCC2)o1 ZINC000252490108 371445926 /nfs/dbraw/zinc/44/59/26/371445926.db2.gz KJHBMYHDVBYAJU-AWEZNQCLSA-N 1 0 292.427 2.204 50 30 CEEARO C=C(Br)C[NH2+]C1(CC(=O)OC)CCCC1 ZINC000280313459 375166780 /nfs/dbraw/zinc/16/67/80/375166780.db2.gz GGQYYXHTHMOAPJ-UHFFFAOYSA-N 1 0 276.174 2.361 50 30 CEEARO N#Cc1cncnc1N1CC[NH+](CC2CCCCC2)CC1 ZINC000408463712 375489148 /nfs/dbraw/zinc/48/91/48/375489148.db2.gz CMUTVTIXWRSTDS-UHFFFAOYSA-N 1 0 285.395 2.051 50 30 CEEARO C=CCn1c(C[NH3+])nnc1SCC[C@@H]1CC1(F)F ZINC000426746044 377430935 /nfs/dbraw/zinc/43/09/35/377430935.db2.gz CDGUEUAOXDESKG-MRVPVSSYSA-N 1 0 274.340 2.060 50 30 CEEARO C#Cc1cccc(NC(=O)N2CC[NH+](C(C)C)CC2)c1 ZINC000040526890 542308230 /nfs/dbraw/zinc/30/82/30/542308230.db2.gz SOTFMSUYAJNRBZ-UHFFFAOYSA-N 1 0 271.364 2.226 50 30 CEEARO OC[C@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000125238852 285289930 /nfs/dbraw/zinc/28/99/30/285289930.db2.gz NGVOXTQVGMBYJU-GDBMZVCRSA-N 1 0 261.340 2.318 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC(=O)N(C)CC2)CC1 ZINC000014950995 394465106 /nfs/dbraw/zinc/46/51/06/394465106.db2.gz SVZMQUQIHNRSFQ-OAHLLOKOSA-N 1 0 262.397 2.453 50 30 CEEARO N#Cc1ccc([C@@H](N)[C@H]([NH3+])c2ccc(C#N)cc2)cc1 ZINC000022873153 394475025 /nfs/dbraw/zinc/47/50/25/394475025.db2.gz MESREGXFTNLKRB-HZPDHXFCSA-N 1 0 262.316 2.130 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1cccc(OC)c1 ZINC000036100252 394494587 /nfs/dbraw/zinc/49/45/87/394494587.db2.gz LOOXCDIPGINVSF-MRXNPFEDSA-N 1 0 293.407 2.471 50 30 CEEARO Cc1nc(C)c(C#N)c(SC[C@H]2CCC[N@@H+](C)C2)n1 ZINC000069619717 394585052 /nfs/dbraw/zinc/58/50/52/394585052.db2.gz LZYSKDALYMNMSK-LBPRGKRZSA-N 1 0 276.409 2.399 50 30 CEEARO C[NH+](C)Cc1ccccc1CNC(=O)C1(C#N)CCCC1 ZINC000072307129 394598465 /nfs/dbraw/zinc/59/84/65/394598465.db2.gz JGWVFVHDLOTJLL-UHFFFAOYSA-N 1 0 285.391 2.448 50 30 CEEARO C[C@H](CC#N)N1CCC(CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000107586410 400265153 /nfs/dbraw/zinc/26/51/53/400265153.db2.gz OSZVLVDWYXJTHD-OAGGEKHMSA-N 1 0 293.455 2.500 50 30 CEEARO CC(=O)Cn1c(N)[n+](Cc2ccccc2)c2ccccc21 ZINC000005283423 170082291 /nfs/dbraw/zinc/08/22/91/170082291.db2.gz GYVBHHQFUMKTTP-UHFFFAOYSA-O 1 0 280.351 2.148 50 30 CEEARO C=CC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)cc1 ZINC000006882412 170252020 /nfs/dbraw/zinc/25/20/20/170252020.db2.gz GWHGKGMFWJUYFQ-UHFFFAOYSA-N 1 0 276.380 2.256 50 30 CEEARO N#Cc1ccsc1NC(=O)CC[NH+]1CCCCC1 ZINC000007780742 170302145 /nfs/dbraw/zinc/30/21/45/170302145.db2.gz FBKBEIQVZNSHEL-UHFFFAOYSA-N 1 0 263.366 2.434 50 30 CEEARO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1ccc(C)cc1C ZINC000040002615 174181877 /nfs/dbraw/zinc/18/18/77/174181877.db2.gz AZPBVQFTMCTZIS-AWEZNQCLSA-N 1 0 260.381 2.426 50 30 CEEARO N#Cc1cccc(C[NH2+]CCN2CCCCCC2=O)c1 ZINC000071834601 176273389 /nfs/dbraw/zinc/27/33/89/176273389.db2.gz CBXLWLMWPGVFIY-UHFFFAOYSA-N 1 0 271.364 2.050 50 30 CEEARO CC[NH+](CC)[C@@H](C)CNC(=O)Nc1cccc(C#N)c1 ZINC000040526254 273640121 /nfs/dbraw/zinc/64/01/21/273640121.db2.gz XZXWVZJTDJBOKI-LBPRGKRZSA-N 1 0 274.368 2.410 50 30 CEEARO Cc1nnc(N2CC[NH+](C3CCCC3)CC2)c(C#N)c1C ZINC000045026712 274870620 /nfs/dbraw/zinc/87/06/20/274870620.db2.gz MKOQRHFAFAVTHM-UHFFFAOYSA-N 1 0 285.395 2.030 50 30 CEEARO CC[C@H](O)C[NH+]1CCN([C@@H](C)c2cccc(C#N)c2)CC1 ZINC000186289361 276597753 /nfs/dbraw/zinc/59/77/53/276597753.db2.gz DFQIHNYTWVWIMJ-YOEHRIQHSA-N 1 0 287.407 2.008 50 30 CEEARO Cc1noc(CN2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000299779750 328298601 /nfs/dbraw/zinc/29/86/01/328298601.db2.gz IKYVGFCWLFMAHW-UHFFFAOYSA-N 1 0 282.347 2.435 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)[C@H]2CC23CC3)CC1 ZINC000952967519 815090445 /nfs/dbraw/zinc/09/04/45/815090445.db2.gz KSEPQMLNZDTGOY-OAHLLOKOSA-N 1 0 274.408 2.028 50 30 CEEARO C[NH+]1C[C@]2(C)CN(Cc3ccc(C#N)cc3)C[C@@]2(C)C1 ZINC000585133390 813698042 /nfs/dbraw/zinc/69/80/42/813698042.db2.gz GWJCTJRMRRDLQF-IAGOWNOFSA-N 1 0 269.392 2.332 50 30 CEEARO N=C(NOC(=O)CCC1CCCC1)c1ccncc1 ZINC000013520009 230371175 /nfs/dbraw/zinc/37/11/75/230371175.db2.gz RSQGYULLFNHRFZ-UHFFFAOYSA-N 1 0 261.325 2.216 50 30 CEEARO N#Cc1ccc(NC(=O)N[C@@H]2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000095949455 185039117 /nfs/dbraw/zinc/03/91/17/185039117.db2.gz YIRHHZSJHNXRFU-HUUCEWRRSA-N 1 0 284.363 2.307 50 30 CEEARO Cc1ccccc1NC(=O)C[n+]1cc2ccccc2cn1 ZINC000048544820 343531450 /nfs/dbraw/zinc/53/14/50/343531450.db2.gz LPAHIJOAWFLRDK-UHFFFAOYSA-O 1 0 278.335 2.469 50 30 CEEARO N#CCCC[NH2+][C@@H](CO)c1cc(F)c(F)c(F)c1 ZINC000097238430 344244377 /nfs/dbraw/zinc/24/43/77/344244377.db2.gz XTUOEFBQHVWKEH-NSHDSACASA-N 1 0 258.243 2.031 50 30 CEEARO COc1cccc2[nH]cc(CC[NH+]=C(N(C)C)N(C)C)c21 ZINC000170592855 344485256 /nfs/dbraw/zinc/48/52/56/344485256.db2.gz RMTLWENBHDFJHL-UHFFFAOYSA-N 1 0 288.395 2.198 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@@H]2C2OCCO2)cc1 ZINC000069483726 362972737 /nfs/dbraw/zinc/97/27/37/362972737.db2.gz NPORNJNTRBDXOX-OAHLLOKOSA-N 1 0 272.348 2.286 50 30 CEEARO Cc1nc(CNC(=[NH2+])Nc2ccccc2F)cs1 ZINC000071847219 363116317 /nfs/dbraw/zinc/11/63/17/363116317.db2.gz YSLQPPFKCLJDOC-UHFFFAOYSA-N 1 0 264.329 2.327 50 30 CEEARO COc1nc(C)ccc1CNC(=[NH2+])NCc1ccccc1 ZINC000072270967 363123510 /nfs/dbraw/zinc/12/35/10/363123510.db2.gz ZNXRKDQAPABMNO-UHFFFAOYSA-N 1 0 284.363 2.003 50 30 CEEARO C[NH+]=C(NCc1ccc(SC)cc1)NC[C@H]1CCCO1 ZINC000072724110 363163546 /nfs/dbraw/zinc/16/35/46/363163546.db2.gz NTNROCHWVFREQQ-CYBMUJFWSA-N 1 0 293.436 2.253 50 30 CEEARO N#Cc1ccnc(N2CC[C@H]([NH+]3CCCCC3)C2)c1 ZINC000110258951 283223504 /nfs/dbraw/zinc/22/35/04/283223504.db2.gz BSIZQOCENFZQHI-AWEZNQCLSA-N 1 0 256.353 2.018 50 30 CEEARO C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C ZINC000081513408 363722993 /nfs/dbraw/zinc/72/29/93/363722993.db2.gz PMGYPEFHMMTLPS-GFCCVEGCSA-N 1 0 294.420 2.356 50 30 CEEARO C[NH+](C)CCNC(=S)Nc1cc(Cl)ccc1C#N ZINC000003331856 361274955 /nfs/dbraw/zinc/27/49/55/361274955.db2.gz TXOKDXWNPOLCEO-UHFFFAOYSA-N 1 0 282.800 2.060 50 30 CEEARO CCOC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000015417990 361472827 /nfs/dbraw/zinc/47/28/27/361472827.db2.gz DIJNRIJFUMPGIG-UHFFFAOYSA-N 1 0 272.348 2.333 50 30 CEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)cc2C)n1 ZINC000020101061 361580629 /nfs/dbraw/zinc/58/06/29/361580629.db2.gz HCASCDSKJKTPBH-UHFFFAOYSA-N 1 0 299.378 2.398 50 30 CEEARO CC(C)C[C@H](C)[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000027139059 361648440 /nfs/dbraw/zinc/64/84/40/361648440.db2.gz BBGMDSRKTBSMAP-WFASDCNBSA-N 1 0 265.401 2.161 50 30 CEEARO C=C(Br)C[N@H+]1CCC[C@@H](C2(C)OCCO2)C1 ZINC000097106889 364452965 /nfs/dbraw/zinc/45/29/65/364452965.db2.gz VOPKZWUGFSTJKN-LLVKDONJSA-N 1 0 290.201 2.370 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccccc1C#N)[C@H]1CCCO1 ZINC000097111630 364455171 /nfs/dbraw/zinc/45/51/71/364455171.db2.gz NHQGYCIDZHXOMN-TZMCWYRMSA-N 1 0 260.337 2.094 50 30 CEEARO C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1 ZINC000097144797 364464355 /nfs/dbraw/zinc/46/43/55/364464355.db2.gz IGGZEKFXVCIVMG-AWEZNQCLSA-N 1 0 274.324 2.219 50 30 CEEARO CNC(NCc1ccc(OC)cc1OC1CCCC1)=[NH+]C ZINC000097212848 364479216 /nfs/dbraw/zinc/47/92/16/364479216.db2.gz NLWNLCCETWCCNQ-UHFFFAOYSA-N 1 0 291.395 2.311 50 30 CEEARO CC(C)[C@H]1C[N@H+](C)CCN1Cc1cc(C#N)cs1 ZINC000097139322 364461487 /nfs/dbraw/zinc/46/14/87/364461487.db2.gz RCJULHXUZHNXLG-CQSZACIVSA-N 1 0 263.410 2.392 50 30 CEEARO CO[C@H](C)CNC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1 ZINC000189389038 369508909 /nfs/dbraw/zinc/50/89/09/369508909.db2.gz GUOSOIYJBDBYIK-MRVPVSSYSA-N 1 0 291.273 2.347 50 30 CEEARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000248149741 371165229 /nfs/dbraw/zinc/16/52/29/371165229.db2.gz SVSITLJGURASII-IAGOWNOFSA-N 1 0 297.402 2.186 50 30 CEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)[C@@H]1CCCOC1 ZINC000390833735 375313960 /nfs/dbraw/zinc/31/39/60/375313960.db2.gz MCRBJJWIGHGDAU-DZGCQCFKSA-N 1 0 274.364 2.342 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C1CC1 ZINC000036098442 394494641 /nfs/dbraw/zinc/49/46/41/394494641.db2.gz YGCMJJGUZMYSQK-MRXNPFEDSA-N 1 0 291.391 2.223 50 30 CEEARO C[C@H]1CN(CCOc2ccccc2C#N)C[C@H](C)O1 ZINC000020639256 171268774 /nfs/dbraw/zinc/26/87/74/171268774.db2.gz UPBUUBKGTWLEEZ-STQMWFEESA-N 1 0 260.337 2.046 50 30 CEEARO N#Cc1cccc(C(=O)NCC[NH+]2CCCCCC2)c1 ZINC000040510055 174304216 /nfs/dbraw/zinc/30/42/16/174304216.db2.gz QCZAFXAKOWCSDY-UHFFFAOYSA-N 1 0 271.364 2.164 50 30 CEEARO C=CCN(CCc1ccccc1)C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000225470547 260791005 /nfs/dbraw/zinc/79/10/05/260791005.db2.gz PSUVUENVWWLZPM-CVEARBPZSA-N 1 0 272.392 2.371 50 30 CEEARO CN(c1cccnn1)C1CC[NH+]([C@@H]2CC[C@H](C#N)C2)CC1 ZINC000278651111 263049495 /nfs/dbraw/zinc/04/94/95/263049495.db2.gz PUJVHYKOGNCOFB-DZGCQCFKSA-N 1 0 285.395 2.069 50 30 CEEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccoc3)c12 ZINC000067642737 277215493 /nfs/dbraw/zinc/21/54/93/277215493.db2.gz BJHMMPYCQDOTGW-GXFFZTMASA-N 1 0 280.331 2.487 50 30 CEEARO C[C@@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)[C@@H]1CO ZINC000096487486 533691919 /nfs/dbraw/zinc/69/19/19/533691919.db2.gz CIKLBJUQHVYKDH-IAQYHMDHSA-N 1 0 262.328 2.290 50 30 CEEARO CC[C@@H](C)NC(=O)CC[NH2+]CC(C)(C)CCC#N ZINC000071921705 522154811 /nfs/dbraw/zinc/15/48/11/522154811.db2.gz IVIJGZWMUSJYHC-GFCCVEGCSA-N 1 0 253.390 2.211 50 30 CEEARO C=C(C)C[NH2+][C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000096492008 526626828 /nfs/dbraw/zinc/62/68/28/526626828.db2.gz RYZCPFLVCXZJAA-JTQLQIEISA-N 1 0 271.357 2.456 50 30 CEEARO CCCOC[C@H]1C[C@@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001901260 528592992 /nfs/dbraw/zinc/59/29/92/528592992.db2.gz FOAPWBONMVQNEN-HZPDHXFCSA-N 1 0 293.407 2.224 50 30 CEEARO C[N@@H+]1CC[C@H](Oc2cc(C#N)c3ccccc3n2)C1 ZINC000311901239 628787451 /nfs/dbraw/zinc/78/74/51/628787451.db2.gz YDCIOTOFKBXZMS-LBPRGKRZSA-N 1 0 253.305 2.189 50 30 CEEARO C#C[C@H](CCC)N[C@H](C[NH3+])c1ccc(F)cc1F ZINC000229945060 816665728 /nfs/dbraw/zinc/66/57/28/816665728.db2.gz KLNUWEBRUQENNP-BXUZGUMPSA-N 1 0 252.308 2.356 50 30 CEEARO C#CCOc1ccc([C@@H](C)[NH2+][C@H](CO)C(C)C)cc1 ZINC000095969012 185047917 /nfs/dbraw/zinc/04/79/17/185047917.db2.gz OCINAENTWSDFME-CZUORRHYSA-N 1 0 261.365 2.366 50 30 CEEARO C=CCn1cc(C[N@H+](CCOC)CC2CC2)c(C)n1 ZINC000055575391 362553169 /nfs/dbraw/zinc/55/31/69/362553169.db2.gz TYENSHCHUKWDGK-UHFFFAOYSA-N 1 0 263.385 2.236 50 30 CEEARO C[N@H+](Cc1cccc(C#N)c1)Cc1ccnc(N)c1 ZINC000061947519 362698711 /nfs/dbraw/zinc/69/87/11/362698711.db2.gz BPNITKFXQSVDQQ-UHFFFAOYSA-N 1 0 252.321 2.167 50 30 CEEARO C=CCc1cc(C[N@@H+]2CCC(=O)NC[C@@H]2C)ccc1OC ZINC000067604305 362913447 /nfs/dbraw/zinc/91/34/47/362913447.db2.gz HJFREICFHZQFTI-ZDUSSCGKSA-N 1 0 288.391 2.134 50 30 CEEARO C=CCC[NH2+][C@@H](C)c1cccc(NS(C)(=O)=O)c1 ZINC000119012980 186795250 /nfs/dbraw/zinc/79/52/50/186795250.db2.gz HFWSOPHQFQZEMK-NSHDSACASA-N 1 0 268.382 2.285 50 30 CEEARO CC(C)[NH+]1CCC(C(=O)NCc2cccc(C#N)c2)CC1 ZINC000074369957 363331927 /nfs/dbraw/zinc/33/19/27/363331927.db2.gz NWGIKVLGSVYVTH-UHFFFAOYSA-N 1 0 285.391 2.295 50 30 CEEARO C[NH+](C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000001671318 361216588 /nfs/dbraw/zinc/21/65/88/361216588.db2.gz FLTZGMPLSGEVAO-UHFFFAOYSA-N 1 0 292.766 2.057 50 30 CEEARO Cc1cccc[n+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001801710 361222072 /nfs/dbraw/zinc/22/20/72/361222072.db2.gz ONKOYJCIUASVNL-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO CC[NH+](CC)CC#CCN1C[C@@H](c2ccccc2)CC1=O ZINC000001839617 361223335 /nfs/dbraw/zinc/22/33/35/361223335.db2.gz NKWPTFNQUUPDDH-KRWDZBQOSA-N 1 0 284.403 2.348 50 30 CEEARO Cc1ccc(C2[N+](=O)[C@]3(CCCCC3=O)N(O)C2(C)C)o1 ZINC000002379302 361233305 /nfs/dbraw/zinc/23/33/05/361233305.db2.gz RIAGCESFLSGXGX-OAHLLOKOSA-N 1 0 292.335 2.210 50 30 CEEARO COc1ccc(C(=O)/C=C/[n+]2ccc(N(C)C)cc2)cc1 ZINC000004276990 361309110 /nfs/dbraw/zinc/30/91/10/361309110.db2.gz IPFAZAROLBAIMI-JLHYYAGUSA-N 1 0 283.351 2.402 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCCN2CCOCC2)cc1 ZINC000020001074 361572898 /nfs/dbraw/zinc/57/28/98/361572898.db2.gz AHRMJGLMLFADGO-UHFFFAOYSA-N 1 0 290.407 2.063 50 30 CEEARO C[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@@H]1[NH+](C)C ZINC000095427768 364372542 /nfs/dbraw/zinc/37/25/42/364372542.db2.gz REIIAJVNNCQOSF-PBHICJAKSA-N 1 0 287.407 2.209 50 30 CEEARO CC[NH+]1CCC(N(C)Cc2cc(C#N)ccc2OC)CC1 ZINC000095430273 364374423 /nfs/dbraw/zinc/37/44/23/364374423.db2.gz FMPVGNAHMYQMBV-UHFFFAOYSA-N 1 0 287.407 2.483 50 30 CEEARO COc1ccccc1COCCNC(=[NH2+])N1CCCCC1 ZINC000097229670 364480644 /nfs/dbraw/zinc/48/06/44/364480644.db2.gz LDNZKILPIPORMX-UHFFFAOYSA-N 1 0 291.395 2.012 50 30 CEEARO [NH2+]=C(NCCOCC(F)F)Nc1ccc2c(c1)CCC2 ZINC000189575480 369540691 /nfs/dbraw/zinc/54/06/91/369540691.db2.gz JLUGAJGNIDXZCJ-UHFFFAOYSA-N 1 0 283.322 2.184 50 30 CEEARO CCOC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1 ZINC000003132940 256845059 /nfs/dbraw/zinc/84/50/59/256845059.db2.gz BDLORBBCZXWZKY-UHFFFAOYSA-N 1 0 270.308 2.034 50 30 CEEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccco1 ZINC000004785731 170017117 /nfs/dbraw/zinc/01/71/17/170017117.db2.gz NMJLIPMUZUFODH-XSHGTHSTSA-N 1 0 270.379 2.277 50 30 CEEARO O[C@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccnc1 ZINC000004812511 170021166 /nfs/dbraw/zinc/02/11/66/170021166.db2.gz QVAPLHWCWZKASO-LJQANCHMSA-N 1 0 292.382 2.417 50 30 CEEARO C[C@H]1CN(CCOc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000020653159 171269145 /nfs/dbraw/zinc/26/91/45/171269145.db2.gz XWXXYLIGPHKWNO-STQMWFEESA-N 1 0 260.337 2.046 50 30 CEEARO COC(=O)CC[N@H+](Cc1ccc(C#N)cc1F)C(C)C ZINC000071904921 176295786 /nfs/dbraw/zinc/29/57/86/176295786.db2.gz QWUVGVRDMXVBGZ-UHFFFAOYSA-N 1 0 278.327 2.471 50 30 CEEARO CN(c1cccnn1)C1CC[NH+]([C@H]2CC[C@H](C#N)C2)CC1 ZINC000278651125 263049359 /nfs/dbraw/zinc/04/93/59/263049359.db2.gz PUJVHYKOGNCOFB-ZFWWWQNUSA-N 1 0 285.395 2.069 50 30 CEEARO CS[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@H]1[NH+](C)C ZINC000270679724 274181742 /nfs/dbraw/zinc/18/17/42/274181742.db2.gz ULWFXFSQWAJGCS-HUUCEWRRSA-N 1 0 293.411 2.175 50 30 CEEARO C[N@@H+]1CCCSCCSCCCN(CC#N)CC1 ZINC000068604424 277052624 /nfs/dbraw/zinc/05/26/24/277052624.db2.gz CGOCOOZCFWWNIO-UHFFFAOYSA-N 1 0 287.498 2.004 50 30 CEEARO CC[C@@H]1CCCC[N@@H+]1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000105885080 280247676 /nfs/dbraw/zinc/24/76/76/280247676.db2.gz WODHXFZLRWGYJF-UKRRQHHQSA-N 1 0 263.385 2.059 50 30 CEEARO Cc1cc(C)c(C#N)c(N(C)C[C@H]2CCC[N@@H+]2C)n1 ZINC000092631132 280380277 /nfs/dbraw/zinc/38/02/77/280380277.db2.gz INUNGVKADPIMLC-CYBMUJFWSA-N 1 0 258.369 2.101 50 30 CEEARO Cc1ccc(NC2=N[C@@H](c3ccccc3)NC(=[NH2+])N2)cc1 ZINC000005394351 525970105 /nfs/dbraw/zinc/97/01/05/525970105.db2.gz KKTDGOYXSGGDOK-AWEZNQCLSA-N 1 0 279.347 2.398 50 30 CEEARO C=C(C)C[NH2+][C@@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000096455923 526626935 /nfs/dbraw/zinc/62/69/35/526626935.db2.gz IARYXGKEGPKGOY-CYBMUJFWSA-N 1 0 252.745 2.206 50 30 CEEARO C[N@@H+]1CCCCC[C@H]1C(=O)NCc1cccc(C#N)c1 ZINC000952962587 616178132 /nfs/dbraw/zinc/17/81/32/616178132.db2.gz GSUFATJSQVVESD-HNNXBMFYSA-N 1 0 271.364 2.049 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC(C[NH+](C)C)CC2)N=N1 ZINC000952882583 815076157 /nfs/dbraw/zinc/07/61/57/815076157.db2.gz NEVHQUUEWNMQOG-UHFFFAOYSA-N 1 0 290.411 2.142 50 30 CEEARO N#Cc1cc(C[NH2+]CCN2CC[C@H](c3ccccc3)C2)c[nH]1 ZINC000952969678 815084470 /nfs/dbraw/zinc/08/44/70/815084470.db2.gz AMZAEGLBBQYOFI-KRWDZBQOSA-N 1 0 294.402 2.465 50 30 CEEARO OCC#Cc1csc(C[NH+]2CC(c3ccccn3)C2)c1 ZINC000828644619 810832692 /nfs/dbraw/zinc/83/26/92/810832692.db2.gz MMNGVCICYVVFJI-UHFFFAOYSA-N 1 0 284.384 2.086 50 30 CEEARO C[NH+]1C[C@@]2(C)CN(Cc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000585133391 813698511 /nfs/dbraw/zinc/69/85/11/813698511.db2.gz GWJCTJRMRRDLQF-IRXDYDNUSA-N 1 0 269.392 2.332 50 30 CEEARO C[NH+]=C(NCc1cccs1)NCc1ncc(C)s1 ZINC000075036784 813749552 /nfs/dbraw/zinc/74/95/52/813749552.db2.gz HWNAVDZPOGOXGB-UHFFFAOYSA-N 1 0 280.422 2.378 50 30 CEEARO C#C[C@@H](CCC)N[C@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952155 816667704 /nfs/dbraw/zinc/66/77/04/816667704.db2.gz BSKPVRKHAHWENJ-WFASDCNBSA-N 1 0 252.402 2.053 50 30 CEEARO N#Cc1cc(C[N@H+]2CCC[C@H]2CCCO)ccc1F ZINC000095965453 185045702 /nfs/dbraw/zinc/04/57/02/185045702.db2.gz FPYXMUPMIJCKAD-AWEZNQCLSA-N 1 0 262.328 2.434 50 30 CEEARO C=CCN1CCC([NH2+][C@@H]2C[C@H](OCC)C2(C)C)CC1 ZINC000095987890 185057037 /nfs/dbraw/zinc/05/70/37/185057037.db2.gz FMDJZRGKMDSRMV-CABCVRRESA-N 1 0 266.429 2.430 50 30 CEEARO N#Cc1nccnc1NC[C@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000584886058 344997391 /nfs/dbraw/zinc/99/73/91/344997391.db2.gz MKRQGPPRQPQPNZ-CYBMUJFWSA-N 1 0 285.395 2.415 50 30 CEEARO C=CC[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000055171745 362545887 /nfs/dbraw/zinc/54/58/87/362545887.db2.gz ZMZPDJGIGPOPBK-UHFFFAOYSA-N 1 0 255.365 2.252 50 30 CEEARO N#CC1(C(=O)N2CCN(c3cc[nH+]cc3)CC2)CCCCC1 ZINC000057426913 362581111 /nfs/dbraw/zinc/58/11/11/362581111.db2.gz ZDEIZDXBTVJDGG-UHFFFAOYSA-N 1 0 298.390 2.204 50 30 CEEARO CC[N@@H+]1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000058210256 362612442 /nfs/dbraw/zinc/61/24/42/362612442.db2.gz HLFNMPGGPJCAMT-UHFFFAOYSA-N 1 0 272.352 2.118 50 30 CEEARO CCOCCCNC(NCc1nc(C)cs1)=[NH+]C1CC1 ZINC000084801219 539529671 /nfs/dbraw/zinc/52/96/71/539529671.db2.gz BRITWXMMYRTFMC-UHFFFAOYSA-N 1 0 296.440 2.076 50 30 CEEARO CCCCOc1ncccc1CNC(NC1CC1)=[NH+]C ZINC000065503399 362829117 /nfs/dbraw/zinc/82/91/17/362829117.db2.gz IHWLKQQVNBEIPL-UHFFFAOYSA-N 1 0 276.384 2.088 50 30 CEEARO C=C(C)C[NH+]1CCC(c2nnc3ccccn32)CC1 ZINC000067442867 362906957 /nfs/dbraw/zinc/90/69/57/362906957.db2.gz BKESFVCBQPIGNM-UHFFFAOYSA-N 1 0 256.353 2.485 50 30 CEEARO CCC#CC[NH+]1CCC(c2nccn2CCOC)CC1 ZINC000091505272 180176207 /nfs/dbraw/zinc/17/62/07/180176207.db2.gz UQOZINLAJJRTIH-UHFFFAOYSA-N 1 0 275.396 2.122 50 30 CEEARO CC[NH+]=C(NCc1cn2c(n1)CCCC2)N[C@H](C)CC ZINC000069617298 362985600 /nfs/dbraw/zinc/98/56/00/362985600.db2.gz HMIWCHMSSZZWHQ-GFCCVEGCSA-N 1 0 277.416 2.073 50 30 CEEARO CCN1CC2(CC[NH+](Cc3cccc(C#N)c3)CC2)OC1=O ZINC000072426829 363134687 /nfs/dbraw/zinc/13/46/87/363134687.db2.gz KIXIIAUCPDDZGE-UHFFFAOYSA-N 1 0 299.374 2.365 50 30 CEEARO CS[C@@H]1CN(c2ccc(F)cc2C#N)C[C@@H]1[NH+](C)C ZINC000271641437 191255087 /nfs/dbraw/zinc/25/50/87/191255087.db2.gz PRGLMWHLBCRYFL-UONOGXRCSA-N 1 0 279.384 2.179 50 30 CEEARO C[N@H+](CC#CCNC(=O)c1ccco1)Cc1ccccc1 ZINC000075165143 363447213 /nfs/dbraw/zinc/44/72/13/363447213.db2.gz BRGOIVMSDHTMAB-UHFFFAOYSA-N 1 0 282.343 2.145 50 30 CEEARO CC(C)(C)OC(=O)NCC[NH2+]Cc1cccc(C#N)c1 ZINC000134525437 366333960 /nfs/dbraw/zinc/33/39/60/366333960.db2.gz SAMUJDJMQARZTH-UHFFFAOYSA-N 1 0 275.352 2.173 50 30 CEEARO Cc1[nH]c(C[N@@H+]2CCC[C@@H](c3ncc[nH]3)C2)cc1C#N ZINC000670447675 540413645 /nfs/dbraw/zinc/41/36/45/540413645.db2.gz JLXLUHHPWILMHC-GFCCVEGCSA-N 1 0 269.352 2.298 50 30 CEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCCC[C@@H]2CO)cc1 ZINC000670465598 540423886 /nfs/dbraw/zinc/42/38/86/540423886.db2.gz PJNTVPCIXBJBFP-QGZVFWFLSA-N 1 0 287.403 2.156 50 30 CEEARO CCC#CC[N@H+](C)C[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000670469559 540426874 /nfs/dbraw/zinc/42/68/74/540426874.db2.gz ALSARSRKGRYGJM-AWEZNQCLSA-N 1 0 262.397 2.123 50 30 CEEARO CSc1nc(C)c(C(=O)C[n+]2ccccc2C)cc1C#N ZINC000003201660 361268015 /nfs/dbraw/zinc/26/80/15/361268015.db2.gz QWELJZMWVQIRQL-UHFFFAOYSA-N 1 0 298.391 2.462 50 30 CEEARO CCCNC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000012763471 361398624 /nfs/dbraw/zinc/39/86/24/361398624.db2.gz UMECSHNNLIPUJT-UHFFFAOYSA-N 1 0 285.391 2.296 50 30 CEEARO COc1ccc(C#N)cc1C[N@H+]1[C@@H](CO)CCC[C@@H]1C ZINC000095999294 364397639 /nfs/dbraw/zinc/39/76/39/364397639.db2.gz PEHRUOQLLSPVOD-SWLSCSKDSA-N 1 0 274.364 2.302 50 30 CEEARO C[C@H](O)[C@@H]1CCC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097162209 364469843 /nfs/dbraw/zinc/46/98/43/364469843.db2.gz PTYPNEUNWQGRSO-CMPLNLGQSA-N 1 0 250.367 2.213 50 30 CEEARO CCN/C(=[NH+]\CC)N(C)Cc1csc([C@@H](C)OC)n1 ZINC000097229794 364483282 /nfs/dbraw/zinc/48/32/82/364483282.db2.gz MHIRULVUELUOTD-SNVBAGLBSA-N 1 0 284.429 2.268 50 30 CEEARO C[C@H]([N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1)C(C)(C)C ZINC000241961269 370784905 /nfs/dbraw/zinc/78/49/05/370784905.db2.gz UQVINFGPICAHAN-XHDPSFHLSA-N 1 0 265.401 2.161 50 30 CEEARO Cc1[nH]c(CN2CCC[C@@]3(CC[N@@H+](C)C3)C2)cc1C#N ZINC000584884850 367176201 /nfs/dbraw/zinc/17/62/01/367176201.db2.gz FNYSSPRGOCLMJH-INIZCTEOSA-N 1 0 272.396 2.113 50 30 CEEARO C=CCN(CC=C)C(=O)C[N@H+]1CC[C@@H](C)[C@H]1CC ZINC000170599710 367384984 /nfs/dbraw/zinc/38/49/84/367384984.db2.gz CJIXYFUJVJNQCJ-ZIAGYGMSSA-N 1 0 250.386 2.307 50 30 CEEARO COc1ccc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)cc1C#N ZINC000195573497 370143894 /nfs/dbraw/zinc/14/38/94/370143894.db2.gz DVDGUGOBJSZXPG-INIZCTEOSA-N 1 0 296.374 2.428 50 30 CEEARO N#Cc1ccc(C[NH2+][C@@]2(CO)CCOc3ccccc32)cc1 ZINC000225648364 370309706 /nfs/dbraw/zinc/30/97/06/370309706.db2.gz SLZCKTYZYDIXOZ-GOSISDBHSA-N 1 0 294.354 2.318 50 30 CEEARO Cc1[nH]c(=O)[nH]c(=O)c1[NH+]=Cc1ccc(N(C)C)cc1 ZINC000252616614 371459131 /nfs/dbraw/zinc/45/91/31/371459131.db2.gz KBVZMOGRNYSGMT-UHFFFAOYSA-N 1 0 272.308 2.013 50 30 CEEARO C=CCC[C@@H](O)C[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000268604249 372150962 /nfs/dbraw/zinc/15/09/62/372150962.db2.gz YHPQWVAKNJLACQ-MRXNPFEDSA-N 1 0 285.391 2.007 50 30 CEEARO C[C@@H](c1ccccc1)[NH+]1CCC(C#N)(N2CCOCC2)CC1 ZINC000328595954 376854335 /nfs/dbraw/zinc/85/43/35/376854335.db2.gz LKSIACMUXPPSOU-INIZCTEOSA-N 1 0 299.418 2.438 50 30 CEEARO C=CCn1c(C[NH2+]C)nnc1SCc1scnc1C ZINC000426661890 377426966 /nfs/dbraw/zinc/42/69/66/377426966.db2.gz AXAITGNKWAYDHX-UHFFFAOYSA-N 1 0 295.437 2.241 50 30 CEEARO OC[C@@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000125239586 285273107 /nfs/dbraw/zinc/27/31/07/285273107.db2.gz NGVOXTQVGMBYJU-HOCLYGCPSA-N 1 0 261.340 2.318 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])N2CCc3ccccc3C2)n1 ZINC000019706914 394469691 /nfs/dbraw/zinc/46/96/91/394469691.db2.gz LDZFOFPMHWIWHT-UHFFFAOYSA-N 1 0 281.363 2.098 50 30 CEEARO N=C(NC(N)=[NH2+])Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000020459018 394473032 /nfs/dbraw/zinc/47/30/32/394473032.db2.gz AYSBDDMKAHXWKU-UHFFFAOYSA-N 1 0 294.771 2.084 50 30 CEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1F)[C@H](C)CC ZINC000036103105 394494770 /nfs/dbraw/zinc/49/47/70/394494770.db2.gz JRPJZNCIFXEOGF-ZBFHGGJFSA-N 1 0 293.382 2.437 50 30 CEEARO N#Cc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 ZINC000006889005 170253223 /nfs/dbraw/zinc/25/32/23/170253223.db2.gz VDFBQKXPYCTJBO-UHFFFAOYSA-N 1 0 257.337 2.373 50 30 CEEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)C1CCCCC1 ZINC000007016169 170262430 /nfs/dbraw/zinc/26/24/30/170262430.db2.gz DGVXFOKZWVZPBZ-OAHLLOKOSA-N 1 0 265.401 2.305 50 30 CEEARO CC[C@@H]1CCCC[N@@H+]1CCNc1nccnc1C#N ZINC000071904591 176295764 /nfs/dbraw/zinc/29/57/64/176295764.db2.gz FAWAPQBAPQJUOY-GFCCVEGCSA-N 1 0 259.357 2.025 50 30 CEEARO Cc1csc2[n+]1CCN2CC(=O)c1ccccc1 ZINC000003133618 260011097 /nfs/dbraw/zinc/01/10/97/260011097.db2.gz LANSFQSFPYYVJM-UHFFFAOYSA-N 1 0 259.354 2.162 50 30 CEEARO CC[C@@](C)([NH2+]CC#Cc1ccc(C(F)(F)F)cc1)C(N)=O ZINC000089941951 276533961 /nfs/dbraw/zinc/53/39/61/276533961.db2.gz ZWMIXAIYHZXTLW-CQSZACIVSA-N 1 0 298.308 2.301 50 30 CEEARO COc1ccccc1/C=C\C=[NH+]n1c(C)nnc1C ZINC000254838680 629178763 /nfs/dbraw/zinc/17/87/63/629178763.db2.gz LXQFYNXTJMCJFF-DLYIBFSCSA-N 1 0 256.309 2.451 50 30 CEEARO CC[NH+]=C(NCCCn1ccnc1)NC1CCCCC1 ZINC000078751860 802315409 /nfs/dbraw/zinc/31/54/09/802315409.db2.gz DPIYPYZGESPHRU-UHFFFAOYSA-N 1 0 277.416 2.161 50 30 CEEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)C2CCC2)C1 ZINC000952869617 815071880 /nfs/dbraw/zinc/07/18/80/815071880.db2.gz WVIVTCBIKBAKJK-AWEZNQCLSA-N 1 0 262.397 2.028 50 30 CEEARO C#CC[N@@H+](C)Cc1ccc(OC)c(OCCCC#N)c1 ZINC000952877531 815073406 /nfs/dbraw/zinc/07/34/06/815073406.db2.gz QSDPIXAFBPSSKP-UHFFFAOYSA-N 1 0 272.348 2.443 50 30 CEEARO C#CCSCC[NH2+][C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 ZINC000097034712 185157025 /nfs/dbraw/zinc/15/70/25/185157025.db2.gz IUJMPZJVYXZHRC-MJBXVCDLSA-N 1 0 265.422 2.290 50 30 CEEARO CC[C@H]1CCCC[N@@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000042978371 362132557 /nfs/dbraw/zinc/13/25/57/362132557.db2.gz WODHXFZLRWGYJF-ZFWWWQNUSA-N 1 0 263.385 2.059 50 30 CEEARO C=CC[NH+](CC=C)C[C@@H](O)COCc1cccc(OC)c1 ZINC000044866816 362154676 /nfs/dbraw/zinc/15/46/76/362154676.db2.gz HOGZCXMDBHKVSG-MRXNPFEDSA-N 1 0 291.391 2.247 50 30 CEEARO C#CCNC(=O)N(C)[C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000079112104 343974007 /nfs/dbraw/zinc/97/40/07/343974007.db2.gz UFZQCSMMCUVROU-WBVHZDCISA-N 1 0 299.418 2.172 50 30 CEEARO Cn1cc([C@H]2OCC[C@H]2C[NH2+]Cc2ccc(C#N)cc2)cn1 ZINC000089755293 344128107 /nfs/dbraw/zinc/12/81/07/344128107.db2.gz JZIXMIKIBNEGMY-RDJZCZTQSA-N 1 0 296.374 2.159 50 30 CEEARO Cc1cn2c(n1)[C@@H](C[NH2+]Cc1cc(C#N)n(C)c1C)CCC2 ZINC000095402064 344236833 /nfs/dbraw/zinc/23/68/33/344236833.db2.gz YBUUTIPZNDARKJ-CQSZACIVSA-N 1 0 297.406 2.377 50 30 CEEARO CC[N@H+](Cc1ccc(F)c(C#N)c1)C(C)(C)CO ZINC000097096440 344243038 /nfs/dbraw/zinc/24/30/38/344243038.db2.gz IZQIDUYWGABFAG-UHFFFAOYSA-N 1 0 250.317 2.290 50 30 CEEARO C#CC[N@@H+](CCC1OCCO1)Cc1ccc(C)cc1 ZINC000195565929 344523113 /nfs/dbraw/zinc/52/31/13/344523113.db2.gz WTPSIELLZVVUFG-UHFFFAOYSA-N 1 0 259.349 2.193 50 30 CEEARO CC[N@H+](CCOc1cccc(C#N)c1)C[C@H]1CCOC1 ZINC000052072852 362463364 /nfs/dbraw/zinc/46/33/64/362463364.db2.gz JYKPTUFFYYHCME-OAHLLOKOSA-N 1 0 274.364 2.295 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N(C2CC2)C2CCCC2)CC1 ZINC000064906974 362798373 /nfs/dbraw/zinc/79/83/73/362798373.db2.gz NRLHCDPHUOGCMI-UHFFFAOYSA-N 1 0 274.408 2.265 50 30 CEEARO N#Cc1ccc(OCC[NH2+][C@@H]2CCO[C@@H]2C2CC2)cc1 ZINC000328588902 201948116 /nfs/dbraw/zinc/94/81/16/201948116.db2.gz YKNMLZVFHWOITD-HZPDHXFCSA-N 1 0 272.348 2.094 50 30 CEEARO CCOC1CC[NH+](Cc2ccc(C#CCCO)cc2)CC1 ZINC000049613565 539975621 /nfs/dbraw/zinc/97/56/21/539975621.db2.gz BWXJEAIXQAYZAF-UHFFFAOYSA-N 1 0 287.403 2.421 50 30 CEEARO COc1ccccc1CCNC(=[NH2+])NC1CCCC1 ZINC000170610522 188676417 /nfs/dbraw/zinc/67/64/17/188676417.db2.gz KXZSRCHHWBYXJF-UHFFFAOYSA-N 1 0 261.369 2.085 50 30 CEEARO N#Cc1cc2n(n1)CCC[N@H+](CC1=CCCCC1)C2 ZINC000670451673 540414944 /nfs/dbraw/zinc/41/49/44/540414944.db2.gz BMEKTROWOATDON-UHFFFAOYSA-N 1 0 256.353 2.461 50 30 CEEARO Cc1[nH]c(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)cc1C#N ZINC000670473269 540429529 /nfs/dbraw/zinc/42/95/29/540429529.db2.gz NKVQAEQRPXAQTE-GFCCVEGCSA-N 1 0 269.352 2.298 50 30 CEEARO Cc1ccc(C(=O)C[n+]2c(N)n(C)c3ccccc32)cc1 ZINC000000086381 361126864 /nfs/dbraw/zinc/12/68/64/361126864.db2.gz MNFAGPYFSWSWBN-UHFFFAOYSA-O 1 0 280.351 2.239 50 30 CEEARO C=CCc1ccccc1OCCOCC[NH2+]CCOC ZINC000003001333 361261320 /nfs/dbraw/zinc/26/13/20/361261320.db2.gz TZXJECYPSGUSNC-UHFFFAOYSA-N 1 0 279.380 2.047 50 30 CEEARO N#Cc1nc(/C=C/c2cccs2)oc1N1CC[NH2+]CC1 ZINC000021799827 361585582 /nfs/dbraw/zinc/58/55/82/361585582.db2.gz LGBLVPKXVBNSFY-ONEGZZNKSA-N 1 0 286.360 2.188 50 30 CEEARO N#CCNC(=O)C[NH2+][C@H]1CCCC[C@H]1Cc1ccccc1 ZINC000097099889 364449847 /nfs/dbraw/zinc/44/98/47/364449847.db2.gz COROMMKSYNINAB-HOTGVXAUSA-N 1 0 285.391 2.017 50 30 CEEARO Cc1cc(C)n(C[C@H](C)CNC(=[NH2+])N2CCC[C@H](C)C2)n1 ZINC000104174906 364682623 /nfs/dbraw/zinc/68/26/23/364682623.db2.gz NBAGXEICXVVNDH-QWHCGFSZSA-N 1 0 291.443 2.183 50 30 CEEARO [NH2+]=C(NCc1csc2ccccc12)N1CCOCC1 ZINC000195529967 189676553 /nfs/dbraw/zinc/67/65/53/189676553.db2.gz KHSYNYDIPGUIKK-UHFFFAOYSA-N 1 0 275.377 2.048 50 30 CEEARO C[NH+]=C(NCc1ccco1)N[C@@H]1COc2ccccc21 ZINC000195564031 189680327 /nfs/dbraw/zinc/68/03/27/189680327.db2.gz IDWORTGWOWRZLZ-CYBMUJFWSA-N 1 0 271.320 2.078 50 30 CEEARO C[N@@H+]1CCC[C@@H]1CCN1CCN(c2ccccc2C#N)CC1 ZINC000161527991 367093624 /nfs/dbraw/zinc/09/36/24/367093624.db2.gz UQYDKSUYSYKACE-QGZVFWFLSA-N 1 0 298.434 2.165 50 30 CEEARO C[C@@H]1CC[N@H+](CC(=O)NC2(c3cccc(C#N)c3)CC2)C1 ZINC000408523106 375510048 /nfs/dbraw/zinc/51/00/48/375510048.db2.gz OYTCLXFGBRGMFM-CYBMUJFWSA-N 1 0 283.375 2.005 50 30 CEEARO C[C@@H](NC(=O)CCc1cnccn1)C1=CC[N@H+](C)CC1 ZINC000330036550 377048102 /nfs/dbraw/zinc/04/81/02/377048102.db2.gz YIRZRVRDIBGBFW-GFCCVEGCSA-N 1 0 274.368 2.016 50 30 CEEARO C=CCn1c(C[NH2+]C)nnc1SCc1c(C)noc1C ZINC000426478116 377410180 /nfs/dbraw/zinc/41/01/80/377410180.db2.gz YLTANNZTAGBSDY-UHFFFAOYSA-N 1 0 293.396 2.081 50 30 CEEARO C#CC1(OC[C@H](O)C[N@H+]2CCC[C@H](C)C2)CCCCC1 ZINC000012419832 394463172 /nfs/dbraw/zinc/46/31/72/394463172.db2.gz LJPVWHUZPIPINF-JKSUJKDBSA-N 1 0 279.424 2.432 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2ccc(F)c(F)c2)CC1 ZINC000096182320 394676598 /nfs/dbraw/zinc/67/65/98/394676598.db2.gz DXLXYYHJPPWGBC-UHFFFAOYSA-N 1 0 280.318 2.345 50 30 CEEARO CC[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000004964498 170045911 /nfs/dbraw/zinc/04/59/11/170045911.db2.gz SQDRUZYOIRVFTQ-UHFFFAOYSA-N 1 0 262.313 2.478 50 30 CEEARO COC(=O)c1[nH]c2ccc(F)cc2c1/[NH+]=C/N(C)C ZINC000005091471 170065414 /nfs/dbraw/zinc/06/54/14/170065414.db2.gz RFPADZCUKDVHAK-VIZOYTHASA-N 1 0 263.272 2.315 50 30 CEEARO C=CCOc1ccc(C[NH2+][C@@H](CC)CO)cc1OC ZINC000006541107 170211706 /nfs/dbraw/zinc/21/17/06/170211706.db2.gz SNHWFUGLMSWQCS-ZDUSSCGKSA-N 1 0 265.353 2.121 50 30 CEEARO C=CC[NH+](CC=C)C[C@@H](O)COCc1cccs1 ZINC000040459244 174269105 /nfs/dbraw/zinc/26/91/05/174269105.db2.gz SUFBXBJHLFKZCD-CYBMUJFWSA-N 1 0 267.394 2.300 50 30 CEEARO C[N@@H+](Cc1ccc(C#CCO)s1)C[C@H]1CCCCO1 ZINC000043678113 175088993 /nfs/dbraw/zinc/08/89/93/175088993.db2.gz KGYXSQGVRIZEOK-CYBMUJFWSA-N 1 0 279.405 2.093 50 30 CEEARO CC[NH+](CC)CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000046444106 175396370 /nfs/dbraw/zinc/39/63/70/175396370.db2.gz YDKUIODTCVJELQ-UHFFFAOYSA-N 1 0 265.744 2.492 50 30 CEEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)Nc2cccc(C#N)c2)C1 ZINC000058203178 175611175 /nfs/dbraw/zinc/61/11/75/175611175.db2.gz DHKWCOAPJQMSIH-CQSZACIVSA-N 1 0 286.379 2.410 50 30 CEEARO N#Cc1c(NCC[NH3+])nc(-c2ccco2)c2c1CCCC2 ZINC000004785780 274918459 /nfs/dbraw/zinc/91/84/59/274918459.db2.gz OHJUYZMTGRBRQX-UHFFFAOYSA-N 1 0 282.347 2.463 50 30 CEEARO CCN(CCC#N)C(=O)C[NH2+][C@@H]1CCC[C@H](C)[C@@H]1C ZINC000162930368 276342296 /nfs/dbraw/zinc/34/22/96/276342296.db2.gz SBWPFULQOAGNCE-MELADBBJSA-N 1 0 265.401 2.163 50 30 CEEARO C#CCNC(=O)NCC(C)(C)[NH2+][C@@H](C)c1ccccc1 ZINC000069520770 518280215 /nfs/dbraw/zinc/28/02/15/518280215.db2.gz VOJTZTZMJVANAF-ZDUSSCGKSA-N 1 0 273.380 2.048 50 30 CEEARO CN(CC#N)C(=O)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000069535251 522416026 /nfs/dbraw/zinc/41/60/26/522416026.db2.gz YLDMWSQRBAPFTQ-AWEZNQCLSA-N 1 0 289.354 2.020 50 30 CEEARO C=CCC[NH2+][C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000096491989 527327416 /nfs/dbraw/zinc/32/74/16/527327416.db2.gz ZBOUVJACSJUMHE-JTQLQIEISA-N 1 0 271.357 2.456 50 30 CEEARO CC1CC[NH+](C[C@H](O)CNc2ccc(C#N)cc2F)CC1 ZINC000096456204 528254065 /nfs/dbraw/zinc/25/40/65/528254065.db2.gz UJYPUJXZJSLVDL-CQSZACIVSA-N 1 0 291.370 2.202 50 30 CEEARO Cn1nccc1/C=C/C(=O)c1cccc(C[NH+](C)C)c1 ZINC000585086287 813667212 /nfs/dbraw/zinc/66/72/12/813667212.db2.gz JULUEVOBHDTVHK-BQYQJAHWSA-N 1 0 269.348 2.378 50 30 CEEARO C#C[C@@H](CCC)N[C@H](C[NH3+])c1ccc(F)cc1F ZINC000229945056 816665644 /nfs/dbraw/zinc/66/56/44/816665644.db2.gz KLNUWEBRUQENNP-SMDDNHRTSA-N 1 0 252.308 2.356 50 30 CEEARO CC(C)[NH+]1CCN(C(=O)[C@H](CC#N)c2ccccc2)CC1 ZINC000095994769 185060401 /nfs/dbraw/zinc/06/04/01/185060401.db2.gz IZCZIKIBTCZKMZ-MRXNPFEDSA-N 1 0 285.391 2.236 50 30 CEEARO C[C@H]1CCCC[N@@H+]1CC(=O)NC1(C#N)CCCCC1 ZINC000040460834 361994877 /nfs/dbraw/zinc/99/48/77/361994877.db2.gz UDLLEHVYSCSKRU-ZDUSSCGKSA-N 1 0 263.385 2.203 50 30 CEEARO Cc1nc(C)n(C[C@@H]2CCC[N@@H+]2Cc2ccccc2C#N)n1 ZINC000069564463 343788496 /nfs/dbraw/zinc/78/84/96/343788496.db2.gz RPYJPDPRLJXUEY-KRWDZBQOSA-N 1 0 295.390 2.431 50 30 CEEARO C[NH+]=C(NCCOC)NCc1cccc(C(F)(F)F)c1 ZINC000075583088 343858269 /nfs/dbraw/zinc/85/82/69/343858269.db2.gz SVANEGIDOCUCQT-UHFFFAOYSA-N 1 0 289.301 2.017 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCn2cccn2)cc1 ZINC000048449633 362272927 /nfs/dbraw/zinc/27/29/27/362272927.db2.gz GYRRXOLQDBSCKS-UHFFFAOYSA-N 1 0 257.337 2.238 50 30 CEEARO C[NH+]=C(NCCCCCCC(=O)OC)NC1CCCC1 ZINC000078752062 343962910 /nfs/dbraw/zinc/96/29/10/343962910.db2.gz JHACWKULWDOVFR-UHFFFAOYSA-N 1 0 283.416 2.218 50 30 CEEARO CC(C)(C)Oc1ccccc1CNC(=[NH2+])N1CCOCC1 ZINC000097227349 344243541 /nfs/dbraw/zinc/24/35/41/344243541.db2.gz CPNWFODQUGLVCK-UHFFFAOYSA-N 1 0 291.395 2.011 50 30 CEEARO CCO[C@@H]1C[C@@](O)(C[NH2+]Cc2ccc(C#N)cc2)C1(C)C ZINC000188904918 344511333 /nfs/dbraw/zinc/51/13/33/344511333.db2.gz VTEATYAKAIZQEQ-NVXWUHKLSA-N 1 0 288.391 2.214 50 30 CEEARO C[C@@H]1C[C@H](CCNC(=[NH2+])N2CCCCCC2)CCO1 ZINC000195559391 344522207 /nfs/dbraw/zinc/52/22/07/344522207.db2.gz CKOMUQSZIGCKFK-ZIAGYGMSSA-N 1 0 267.417 2.382 50 30 CEEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)/C=C/c2ccc(C#N)cc2)C1 ZINC000058341943 362623125 /nfs/dbraw/zinc/62/31/25/362623125.db2.gz SQOYYYHWGZVKLO-OZSKJFCKSA-N 1 0 297.402 2.418 50 30 CEEARO CC(C)(C)[C@H]([NH2+]C/C=C\c1ccc(C#N)cc1)C(N)=O ZINC000606443738 347474254 /nfs/dbraw/zinc/47/42/54/347474254.db2.gz ZGSUEGQNTKXCMH-ZRUQZJFASA-N 1 0 271.364 2.061 50 30 CEEARO C[NH+](C)C[C@H]1CCCCN1C(=O)c1cccc(C#N)c1 ZINC000066948649 362895114 /nfs/dbraw/zinc/89/51/14/362895114.db2.gz XSSYTITTWHJWCZ-OAHLLOKOSA-N 1 0 271.364 2.115 50 30 CEEARO C[C@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000105875301 186082083 /nfs/dbraw/zinc/08/20/83/186082083.db2.gz NOPBLNOQYPRZFG-DZGCQCFKSA-N 1 0 274.364 2.172 50 30 CEEARO N#Cc1cccc(N2CC[C@H]([NH+]3CCCCC3)C2)n1 ZINC000080119382 283209466 /nfs/dbraw/zinc/20/94/66/283209466.db2.gz CAIHOOWVAGUANH-AWEZNQCLSA-N 1 0 256.353 2.018 50 30 CEEARO N#Cc1cccnc1N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000071811114 283218212 /nfs/dbraw/zinc/21/82/12/283218212.db2.gz YCSJCKNZMDHLTM-CQSZACIVSA-N 1 0 256.353 2.018 50 30 CEEARO COC[C@@H]1CCC[N@H+](CCOc2ccc(C#N)cc2)C1 ZINC000079091080 363576980 /nfs/dbraw/zinc/57/69/80/363576980.db2.gz PRRRSIXUQKDJCQ-OAHLLOKOSA-N 1 0 274.364 2.295 50 30 CEEARO CC1(C)C(c2cccs2)[N+](=O)[C@]2(CCCCC2=O)N1O ZINC000002211005 361230195 /nfs/dbraw/zinc/23/01/95/361230195.db2.gz UUDQSYZUXIZLGU-CQSZACIVSA-N 1 0 294.376 2.370 50 30 CEEARO C[NH+]1CCC(O)(C#CCNc2ccc(Cl)cc2)CC1 ZINC000002213053 361230256 /nfs/dbraw/zinc/23/02/56/361230256.db2.gz FHSQZPFWRYRZDC-UHFFFAOYSA-N 1 0 278.783 2.212 50 30 CEEARO COC(=O)c1ccc(C[N+](=O)[C@@]2(C)CCCCC2=O)cc1 ZINC000002193641 361230435 /nfs/dbraw/zinc/23/04/35/361230435.db2.gz ICUPXUXWDCITHW-FDIDWWNZSA-N 1 0 289.331 2.304 50 30 CEEARO CC(=NNC1=[NH+]CCCN1)c1ccc(Br)cc1 ZINC000012339049 361378082 /nfs/dbraw/zinc/37/80/82/361378082.db2.gz GJKKMUAHYXMVTJ-CXUHLZMHSA-N 1 0 295.184 2.112 50 30 CEEARO CCc1nc(CCNC(=[NH2+])NCc2ccccc2)cs1 ZINC000096465755 364424051 /nfs/dbraw/zinc/42/40/51/364424051.db2.gz QMGPPIOUNZPXKE-UHFFFAOYSA-N 1 0 288.420 2.353 50 30 CEEARO CCN(CCC#N)C(=O)C[NH2+][C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000162930590 367204903 /nfs/dbraw/zinc/20/49/03/367204903.db2.gz SBWPFULQOAGNCE-HZSPNIEDSA-N 1 0 265.401 2.163 50 30 CEEARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cccc(CC#N)c2)C1 ZINC000247323501 371092532 /nfs/dbraw/zinc/09/25/32/371092532.db2.gz MNZPXLOYWKZGPQ-CZUORRHYSA-N 1 0 285.391 2.211 50 30 CEEARO Cc1cnn(CCC(=O)N[C@@H](C)C2=CC[N@H+](C)CC2)c1 ZINC000329490262 376964205 /nfs/dbraw/zinc/96/42/05/376964205.db2.gz HTCPGDBNODXRAS-ZDUSSCGKSA-N 1 0 276.384 2.189 50 30 CEEARO Cc1ccc(C[N@H+]2CC[C@H](CN(C)C(=O)CC#N)C2)s1 ZINC000564722312 377439309 /nfs/dbraw/zinc/43/93/09/377439309.db2.gz HJWFKBHRQDZODL-CYBMUJFWSA-N 1 0 291.420 2.251 50 30 CEEARO N#CCCNC(=O)C[N@H+](C1CC1)[C@@H]1CCc2ccccc21 ZINC000058217645 394564526 /nfs/dbraw/zinc/56/45/26/394564526.db2.gz JCRHVXYDUCCMEZ-MRXNPFEDSA-N 1 0 283.375 2.168 50 30 CEEARO Cc1noc(C)c1CO[NH+]=C(N)c1ccc(N(C)C)cc1 ZINC000084025281 394641510 /nfs/dbraw/zinc/64/15/10/394641510.db2.gz NUIXHLXYXBZOCP-UHFFFAOYSA-N 1 0 288.351 2.195 50 30 CEEARO C=CCOc1ccc(CNCCC[NH+](C)C)cc1OC ZINC000008373853 170333388 /nfs/dbraw/zinc/33/33/88/170333388.db2.gz RVLZQPUCIQKGNH-UHFFFAOYSA-N 1 0 278.396 2.301 50 30 CEEARO Cc1nc(NC(=[NH2+])Nc2cccc(Cl)c2)[nH]c(=O)c1C ZINC000008656733 170344241 /nfs/dbraw/zinc/34/42/41/170344241.db2.gz RYNBNZSWRGGIMR-UHFFFAOYSA-N 1 0 291.742 2.098 50 30 CEEARO C=CCn1c2ccccc2n(CC[NH+](CC)CC)c1=N ZINC000020146073 171031775 /nfs/dbraw/zinc/03/17/75/171031775.db2.gz JLOIOLCWSYGLBI-UHFFFAOYSA-N 1 0 272.396 2.450 50 30 CEEARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1cccc(C#N)c1 ZINC000046858356 175399778 /nfs/dbraw/zinc/39/97/78/175399778.db2.gz QXYBEZSCMKGHOQ-ZDUSSCGKSA-N 1 0 271.364 2.162 50 30 CEEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCCCCC1 ZINC000012421482 277704589 /nfs/dbraw/zinc/70/45/89/277704589.db2.gz TVQBBAJYUGACKD-GJZGRUSLSA-N 1 0 253.386 2.042 50 30 CEEARO CS[C@H]1CN(c2nc(C)cc(C)c2C#N)C[C@@H]1[NH+](C)C ZINC000271669246 278168286 /nfs/dbraw/zinc/16/82/86/278168286.db2.gz WSGNBUGIDBHSRD-KBPBESRZSA-N 1 0 290.436 2.052 50 30 CEEARO C[C@]1([N+](=O)Cc2cccc([N+](=O)[O-])c2)CCCCC1=O ZINC000001791329 534161659 /nfs/dbraw/zinc/16/16/59/534161659.db2.gz VUWKGVPGBUHKIL-QTNMRXCUSA-N 1 0 276.292 2.426 50 30 CEEARO C#CCC[C@@H](O)C[NH2+]CC1(CCOC)CCCCC1 ZINC000888096224 628865612 /nfs/dbraw/zinc/86/56/12/628865612.db2.gz YLVYWBLWBNVHKY-OAHLLOKOSA-N 1 0 267.413 2.337 50 30 CEEARO C=CCNC(NCCc1ccn(C(C)C)n1)=[NH+]CC(C)C ZINC000095405838 632210634 /nfs/dbraw/zinc/21/06/34/632210634.db2.gz LPFXJHHYAJVAJV-UHFFFAOYSA-N 1 0 291.443 2.384 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@@H]2CCC[N@@H+](CC)C2)N=N1 ZINC000952882375 815075931 /nfs/dbraw/zinc/07/59/31/815075931.db2.gz QFJQMYFQZYZLFK-AWEZNQCLSA-N 1 0 290.411 2.190 50 30 CEEARO N#CCCC[NH2+][C@H](CO)c1ccc(Cl)c(F)c1 ZINC000096006516 185063084 /nfs/dbraw/zinc/06/30/84/185063084.db2.gz LMRXUHVZDHVHAX-GFCCVEGCSA-N 1 0 256.708 2.406 50 30 CEEARO COc1ccc([C@H](O)C[NH2+]Cc2ccc(C#N)cc2)cc1 ZINC000037749077 361928283 /nfs/dbraw/zinc/92/82/83/361928283.db2.gz PILHXMBRLNORTJ-QGZVFWFLSA-N 1 0 282.343 2.390 50 30 CEEARO C=CCNC(=O)C[NH2+][C@H](C)c1ccc(Br)cc1 ZINC000096997107 185148611 /nfs/dbraw/zinc/14/86/11/185148611.db2.gz VWVQKCSJPVTSNC-SNVBAGLBSA-N 1 0 297.196 2.402 50 30 CEEARO C=CCOc1ccccc1COC[C@H](O)C[NH2+]C(C)C ZINC000075260119 343843932 /nfs/dbraw/zinc/84/39/32/343843932.db2.gz FXSGRRIUVZESEA-OAHLLOKOSA-N 1 0 279.380 2.127 50 30 CEEARO C=CCNC(NCc1ccc(Cl)nc1)=[NH+]CCC ZINC000075611928 343859360 /nfs/dbraw/zinc/85/93/60/343859360.db2.gz OAQVIUYGZKMQHI-UHFFFAOYSA-N 1 0 266.776 2.366 50 30 CEEARO CCN(CC)C(=[NH2+])NC[C@@H]1COC2(CCCCCC2)O1 ZINC000097231457 344243887 /nfs/dbraw/zinc/24/38/87/344243887.db2.gz WAEDAMVCRNCMJR-CYBMUJFWSA-N 1 0 283.416 2.109 50 30 CEEARO CC[NH+]=C(NCc1ccccn1)NC[C@H](C)C(C)C ZINC000175274815 344499703 /nfs/dbraw/zinc/49/97/03/344499703.db2.gz VQVROZBSPYTMAR-ZDUSSCGKSA-N 1 0 262.401 2.429 50 30 CEEARO N#Cc1csc(C[NH2+]CCCNc2ncccn2)c1 ZINC000083474521 539467012 /nfs/dbraw/zinc/46/70/12/539467012.db2.gz BPJOZIADLXHCIO-UHFFFAOYSA-N 1 0 273.365 2.002 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2ccc(C)s2)CC1 ZINC000065261872 362807458 /nfs/dbraw/zinc/80/74/58/362807458.db2.gz VJEJMCNBYQXRHM-UHFFFAOYSA-N 1 0 264.394 2.437 50 30 CEEARO CC(=NNC(N)=[NH2+])c1ccc(N2CCCCCC2)cc1 ZINC000606375826 347467712 /nfs/dbraw/zinc/46/77/12/347467712.db2.gz BZGNBKYLZZUIRY-UHFFFAOYSA-N 1 0 273.384 2.274 50 30 CEEARO CNC(NCc1ccccc1OCCC(C)C)=[NH+]C ZINC000066246003 362857017 /nfs/dbraw/zinc/85/70/17/362857017.db2.gz ANHIGHQMWAZENL-UHFFFAOYSA-N 1 0 263.385 2.406 50 30 CEEARO CC(C)[N@@H+]1CCN(Cc2cccc(C#N)c2)C[C@@H]1C ZINC000067743727 362922222 /nfs/dbraw/zinc/92/22/22/362922222.db2.gz QZCXZACWYRZHFW-AWEZNQCLSA-N 1 0 257.381 2.473 50 30 CEEARO COCC[C@]1(CO)CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000091391179 180145112 /nfs/dbraw/zinc/14/51/12/180145112.db2.gz HNNRQNPGUVRXIC-QGZVFWFLSA-N 1 0 288.391 2.169 50 30 CEEARO CC[C@@H](C)NC(=[NH2+])NCc1ccc(Cn2ccnc2)cc1 ZINC000072280459 363125262 /nfs/dbraw/zinc/12/52/62/363125262.db2.gz LOGVCRUYQRQOJE-CYBMUJFWSA-N 1 0 285.395 2.134 50 30 CEEARO N#Cc1cccc(N[C@@H]2CCC[N@H+](Cc3ccccn3)C2)n1 ZINC000072428822 363134744 /nfs/dbraw/zinc/13/47/44/363134744.db2.gz CTIWKLZLIAXJCX-MRXNPFEDSA-N 1 0 293.374 2.425 50 30 CEEARO C[C@H](NC(=[NH2+])NCc1ccc(Cl)cc1)[C@H]1CCCO1 ZINC000072668493 363155182 /nfs/dbraw/zinc/15/51/82/363155182.db2.gz APEOOOSWKMCUBV-GXFFZTMASA-N 1 0 281.787 2.312 50 30 CEEARO CC(C)[NH+](CC#CCN1C(=O)c2ccccc2C1=O)C(C)C ZINC000075172915 363448101 /nfs/dbraw/zinc/44/81/01/363448101.db2.gz TZNHLNVXLOILOJ-UHFFFAOYSA-N 1 0 298.386 2.405 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)c1 ZINC000067718550 283206703 /nfs/dbraw/zinc/20/67/03/283206703.db2.gz CSSVTABKHQJKLM-DLBZAZTESA-N 1 0 264.328 2.306 50 30 CEEARO N#Cc1ccsc1N1CC[C@H]([N@@H+]2C[C@H]3CCC[C@H]32)C1=O ZINC000252513346 283227058 /nfs/dbraw/zinc/22/70/58/283227058.db2.gz YPCQTNUYANEKDN-UPJWGTAASA-N 1 0 287.388 2.209 50 30 CEEARO C[NH+](C)CCNc1oc(COc2ccccc2)nc1C#N ZINC000000108756 361128748 /nfs/dbraw/zinc/12/87/48/361128748.db2.gz YZVQOVKHJXXBDF-UHFFFAOYSA-N 1 0 286.335 2.099 50 30 CEEARO Cc1ccc(C2[N+](=O)[C@@]3(CCCCC3=O)N(O)C2(C)C)o1 ZINC000002379308 361233412 /nfs/dbraw/zinc/23/34/12/361233412.db2.gz RIAGCESFLSGXGX-HNNXBMFYSA-N 1 0 292.335 2.210 50 30 CEEARO C#CC1(OC[C@H](O)C[NH2+]C2CCCC2)CCCCC1 ZINC000011027255 361355046 /nfs/dbraw/zinc/35/50/46/361355046.db2.gz HZDZNKQAGRKKLP-OAHLLOKOSA-N 1 0 265.397 2.232 50 30 CEEARO C=CCC[N@@H+](C)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000093332055 364166595 /nfs/dbraw/zinc/16/65/95/364166595.db2.gz BZKCNEQIYUPQMK-LBPRGKRZSA-N 1 0 297.196 2.483 50 30 CEEARO C=CCC[C@H](O)C[NH+]1CCC2(CC1)OCC(C)(C)CO2 ZINC000095966199 364395125 /nfs/dbraw/zinc/39/51/25/364395125.db2.gz NNONKGVBFAUGBN-AWEZNQCLSA-N 1 0 283.412 2.179 50 30 CEEARO C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1Nc1nccnc1C#N ZINC000097142261 364462376 /nfs/dbraw/zinc/46/23/76/364462376.db2.gz CIKJWMUBQJUBBB-CJNGLKHVSA-N 1 0 293.374 2.281 50 30 CEEARO CC1=C[C@H](C)[C@@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 ZINC000101222121 364555793 /nfs/dbraw/zinc/55/57/93/364555793.db2.gz IQEPDWNNDXWUOP-ARFHVFGLSA-N 1 0 296.431 2.245 50 30 CEEARO C#CCCOc1ccc(C[NH2+]C[C@@H]2CCCO2)cc1 ZINC000113312853 364888067 /nfs/dbraw/zinc/88/80/67/364888067.db2.gz CMDJKCKKIPZCQD-INIZCTEOSA-N 1 0 259.349 2.357 50 30 CEEARO C=CCC[NH2+][C@H](C)c1cccc(NS(C)(=O)=O)c1 ZINC000119013079 365200706 /nfs/dbraw/zinc/20/07/06/365200706.db2.gz HFWSOPHQFQZEMK-LLVKDONJSA-N 1 0 268.382 2.285 50 30 CEEARO CN(C)C(=[NH+]C[C@H]1CCOc2ccccc21)N(C)C ZINC000170653842 367392618 /nfs/dbraw/zinc/39/26/18/367392618.db2.gz VEKCIGANELPSOT-GFCCVEGCSA-N 1 0 261.369 2.032 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000229132203 370420069 /nfs/dbraw/zinc/42/00/69/370420069.db2.gz GVTPPSNDJLACEQ-NFAWXSAZSA-N 1 0 265.401 2.161 50 30 CEEARO CCCCO/C=C/C#C[C@]1(O)C[C@H](C)[N@H+](C)C[C@H]1C ZINC000253487586 371525486 /nfs/dbraw/zinc/52/54/86/371525486.db2.gz MBUQRHNOWHNVIX-UHITTWDOSA-N 1 0 265.397 2.411 50 30 CEEARO Cn1cc([C@@H]2OCC[C@H]2C[NH2+]Cc2ccc(C#N)cc2)cn1 ZINC000089755295 249308087 /nfs/dbraw/zinc/30/80/87/249308087.db2.gz JZIXMIKIBNEGMY-DOTOQJQBSA-N 1 0 296.374 2.159 50 30 CEEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1nccc(OC)n1 ZINC000067822006 394580030 /nfs/dbraw/zinc/58/00/30/394580030.db2.gz CLNZLRZXWRIHLS-ZDUSSCGKSA-N 1 0 277.368 2.295 50 30 CEEARO C=C(C)C[N@@H+](CC)[C@@H]1CCCN(CC(F)(F)F)C1=O ZINC000095975880 394674543 /nfs/dbraw/zinc/67/45/43/394674543.db2.gz BUOQEVKTTZWAAX-LLVKDONJSA-N 1 0 278.318 2.438 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2cc(C)oc2C)CC1 ZINC000096182319 394677343 /nfs/dbraw/zinc/67/73/43/394677343.db2.gz GVNOHVVPHKLECN-UHFFFAOYSA-N 1 0 262.353 2.277 50 30 CEEARO C[NH+](C)CCCNC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000006756305 170241205 /nfs/dbraw/zinc/24/12/05/170241205.db2.gz NAMXICWCHZWCAS-UHFFFAOYSA-N 1 0 292.408 2.182 50 30 CEEARO CCC[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000047698035 175412740 /nfs/dbraw/zinc/41/27/40/175412740.db2.gz IZKWOPYSGCEFGT-UHFFFAOYSA-N 1 0 257.381 2.476 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]CCOc2cccc(C#N)c2)c1 ZINC000069534758 175838080 /nfs/dbraw/zinc/83/80/80/175838080.db2.gz UDJRTKHCGBGIPH-CQSZACIVSA-N 1 0 284.363 2.120 50 30 CEEARO C[C@@]([NH3+])(CNc1ncc(C#N)cc1Cl)C1CC1 ZINC000071908233 176296962 /nfs/dbraw/zinc/29/69/62/176296962.db2.gz OAWJTEVTWWNLAM-GFCCVEGCSA-N 1 0 250.733 2.146 50 30 CEEARO CCOCc1ccccc1CNC(=[NH2+])N[C@@H](C)CC ZINC000075126516 176663283 /nfs/dbraw/zinc/66/32/83/176663283.db2.gz ZOFKYXPNTNAJAP-LBPRGKRZSA-N 1 0 263.385 2.426 50 30 CEEARO [NH2+]=C(NCc1nccn1CCCc1ccccc1)NC1CC1 ZINC000097013080 274931764 /nfs/dbraw/zinc/93/17/64/274931764.db2.gz VIZYLOIFIQANSX-UHFFFAOYSA-N 1 0 297.406 2.083 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(C)c3c[nH]nc32)CC1 ZINC000069047008 518268356 /nfs/dbraw/zinc/26/83/56/518268356.db2.gz RDRAQNOTKLPXGL-UHFFFAOYSA-N 1 0 296.374 2.155 50 30 CEEARO CC[NH+](CC)[C@H](CNC(=O)C(C)(C)C#N)CC(C)C ZINC000071903962 520859277 /nfs/dbraw/zinc/85/92/77/520859277.db2.gz ZUCFRRBQBSJLFV-ZDUSSCGKSA-N 1 0 267.417 2.409 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)N2CCS[C@H](C)[C@H]2C)CC1 ZINC000098010569 526429816 /nfs/dbraw/zinc/42/98/16/526429816.db2.gz NJJHEWFGYDWXMU-CHWSQXEVSA-N 1 0 297.468 2.172 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@@H]1CCOC(C)(C)C1 ZINC000023159512 624760054 /nfs/dbraw/zinc/76/00/54/624760054.db2.gz GXZSCGHTOJLCDW-UONOGXRCSA-N 1 0 280.412 2.101 50 30 CEEARO C=C[C@](C)(O)Cc1nc(-c2ccc(C[NH+](C)C)cc2)no1 ZINC000863951437 646859080 /nfs/dbraw/zinc/85/90/80/646859080.db2.gz URBGTUCFBSJNPB-INIZCTEOSA-N 1 0 287.363 2.278 50 30 CEEARO C#C[C@@H](CCC)N[C@]1(C[NH3+])CSCCC1(C)C ZINC000229949442 816667396 /nfs/dbraw/zinc/66/73/96/816667396.db2.gz KKZOBATVABBYMW-GXTWGEPZSA-N 1 0 254.443 2.239 50 30 CEEARO COC1CCN(CC[NH2+][C@@H](C)c2ccc(C#N)cc2)CC1 ZINC000095987984 185056993 /nfs/dbraw/zinc/05/69/93/185056993.db2.gz KHPQOVLFXJMGRH-AWEZNQCLSA-N 1 0 287.407 2.320 50 30 CEEARO CN(C)C(=[NH+]CCCc1cc(F)cc(F)c1)N(C)C ZINC000097032415 185156325 /nfs/dbraw/zinc/15/63/25/185156325.db2.gz LLZYNZQLCFJZHJ-UHFFFAOYSA-N 1 0 269.339 2.377 50 30 CEEARO N#CCCC[NH2+][C@H](CO)c1cc(F)c(F)c(F)c1 ZINC000097238429 344244695 /nfs/dbraw/zinc/24/46/95/344244695.db2.gz XTUOEFBQHVWKEH-LLVKDONJSA-N 1 0 258.243 2.031 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N(C)[C@@H]2CCc3ccccc32)CC1 ZINC000050028173 362389327 /nfs/dbraw/zinc/38/93/27/362389327.db2.gz XPAHHLQEONATID-GOSISDBHSA-N 1 0 296.414 2.478 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000050026917 362389889 /nfs/dbraw/zinc/38/98/89/362389889.db2.gz KQQDVARBNUBUOH-UHFFFAOYSA-N 1 0 282.387 2.459 50 30 CEEARO CC(C)C[NH+]1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000052638193 362471402 /nfs/dbraw/zinc/47/14/02/362471402.db2.gz LHHHDCMKBRMPKR-UHFFFAOYSA-N 1 0 274.368 2.202 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])N(C)C2CCCCC2)n1 ZINC000054097628 362510398 /nfs/dbraw/zinc/51/03/98/362510398.db2.gz USVGOWZVWHLYLD-UHFFFAOYSA-N 1 0 261.373 2.304 50 30 CEEARO C[NH+]1CCC(CNC(=O)Nc2cccc(C#N)c2)CC1 ZINC000058210209 362612200 /nfs/dbraw/zinc/61/22/00/362612200.db2.gz NNWMWEFDTKJGML-UHFFFAOYSA-N 1 0 272.352 2.022 50 30 CEEARO C=CCNC(=O)C[N@H+](C1CC1)[C@H]1CCc2ccccc21 ZINC000058244851 362615920 /nfs/dbraw/zinc/61/59/20/362615920.db2.gz ZMNFQPMPHYRYBB-INIZCTEOSA-N 1 0 270.376 2.441 50 30 CEEARO N#Cc1ccc(C[NH2+][C@H]2CCN(CC(F)(F)F)C2)cc1 ZINC000057975562 362603454 /nfs/dbraw/zinc/60/34/54/362603454.db2.gz DARLNFGVASWTBM-ZDUSSCGKSA-N 1 0 283.297 2.284 50 30 CEEARO N#Cc1ccc(C[NH2+][C@@H]2CCN(CC(F)(F)F)C2)cc1 ZINC000057975553 362603466 /nfs/dbraw/zinc/60/34/66/362603466.db2.gz DARLNFGVASWTBM-CYBMUJFWSA-N 1 0 283.297 2.284 50 30 CEEARO COc1ccc(C[NH2+]C[C@H]2CCCn3ccnc32)cc1C#N ZINC000083952975 539483707 /nfs/dbraw/zinc/48/37/07/539483707.db2.gz SQQWWURNMLMEAS-CQSZACIVSA-N 1 0 296.374 2.431 50 30 CEEARO C[NH+](C)CC/N=C/c1ccc(Br)cc1 ZINC000066323321 362861675 /nfs/dbraw/zinc/86/16/75/362861675.db2.gz UMPHRHWZXAWCBW-UKTHLTGXSA-N 1 0 255.159 2.430 50 30 CEEARO CC[C@H]1CCCC[N@@H+]1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000105885082 186083172 /nfs/dbraw/zinc/08/31/72/186083172.db2.gz WODHXFZLRWGYJF-DZGCQCFKSA-N 1 0 263.385 2.059 50 30 CEEARO c1csc(CCNC(=[NH+]C2CC2)N2CCCC2)c1 ZINC000072271884 363124056 /nfs/dbraw/zinc/12/40/56/363124056.db2.gz VQEGLIGMZXLIBI-UHFFFAOYSA-N 1 0 263.410 2.494 50 30 CEEARO C[NH+](C)C1(CNc2ccc(Cl)c(C#N)n2)CCOCC1 ZINC000072947699 363182889 /nfs/dbraw/zinc/18/28/89/363182889.db2.gz WRHSSSCPVBEEGA-UHFFFAOYSA-N 1 0 294.786 2.129 50 30 CEEARO Cc1ccc(NC2=[NH+]C(=N)NC3(CCCCC3)N2)c(C)c1 ZINC000000203698 361144664 /nfs/dbraw/zinc/14/46/64/361144664.db2.gz FPPISHIWMSYMRV-UHFFFAOYSA-N 1 0 285.395 2.459 50 30 CEEARO C[C@@]1([N+](=O)Cc2ccc([N+](=O)[O-])o2)CCCCC1=O ZINC000001747459 361220762 /nfs/dbraw/zinc/22/07/62/361220762.db2.gz UAERKMHLNTVHDX-YFBAIUBQSA-N 1 0 266.253 2.019 50 30 CEEARO C=CC[NH2+]CCCOc1ccc(C)cc1[N+](=O)[O-] ZINC000003003911 361261361 /nfs/dbraw/zinc/26/13/61/361261361.db2.gz SQABNCUUNQQFEL-UHFFFAOYSA-N 1 0 250.298 2.448 50 30 CEEARO C[C@H](CCc1cccc(F)c1)[NH+]1CCN(CC#N)CC1 ZINC000097084357 364443318 /nfs/dbraw/zinc/44/33/18/364443318.db2.gz LDMVAPQOKYSEJI-CQSZACIVSA-N 1 0 275.371 2.288 50 30 CEEARO C[NH+](C)[C@@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097145419 364465637 /nfs/dbraw/zinc/46/56/37/364465637.db2.gz GYPABYFEIMHFEU-CHWSQXEVSA-N 1 0 274.324 2.361 50 30 CEEARO CC[N@@H+]1CCC[C@@H]1CN1CCN(c2ccccc2C#N)CC1 ZINC000244899844 370804497 /nfs/dbraw/zinc/80/44/97/370804497.db2.gz ZRJSAECNMVFCPO-QGZVFWFLSA-N 1 0 298.434 2.165 50 30 CEEARO N#CC1CCC([NH2+]Cc2nncn2-c2ccccc2)CC1 ZINC000583651891 367078763 /nfs/dbraw/zinc/07/87/63/367078763.db2.gz VJTRTYONOLAOJP-UHFFFAOYSA-N 1 0 281.363 2.439 50 30 CEEARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000215501383 370176482 /nfs/dbraw/zinc/17/64/82/370176482.db2.gz KQPOYRSZVQDXKT-OAHLLOKOSA-N 1 0 271.364 2.049 50 30 CEEARO C[C@@H]1CCC[NH2+][C@@H]1CNC(=O)[C@H]1CSCCS1 ZINC000328596795 376856713 /nfs/dbraw/zinc/85/67/13/376856713.db2.gz ABLJBANTDMZQNJ-GMTAPVOTSA-N 1 0 274.455 2.180 50 30 CEEARO Cn1cncc1C(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000329699772 377000059 /nfs/dbraw/zinc/00/00/59/377000059.db2.gz ZHMUEFBLMKGHRT-UHFFFAOYSA-N 1 0 299.378 2.036 50 30 CEEARO C=CCOC[C@H](O)C[N@H+](Cc1ccccc1)C1CC1 ZINC000036096925 394494430 /nfs/dbraw/zinc/49/44/30/394494430.db2.gz WYJMYCAVJHUVSM-MRXNPFEDSA-N 1 0 261.365 2.215 50 30 CEEARO CC(C)C[N@@H+]1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000069811752 394586110 /nfs/dbraw/zinc/58/61/10/394586110.db2.gz NTLUEYCRIJDTLV-UHFFFAOYSA-N 1 0 285.391 2.362 50 30 CEEARO C=C(C)C[NH2+][C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000071877573 394589882 /nfs/dbraw/zinc/58/98/82/394589882.db2.gz GGNIXJYXKJJVNS-CYBMUJFWSA-N 1 0 276.384 2.077 50 30 CEEARO C=CCc1cc(OC)ccc1OCC[NH2+]CCCOC ZINC000003460785 169889700 /nfs/dbraw/zinc/88/97/00/169889700.db2.gz WDGCRLOMZOCIKK-UHFFFAOYSA-N 1 0 279.380 2.429 50 30 CEEARO COc1ccc(/C=C/C(=O)c2ccc[n+](C)c2)cc1 ZINC000005211962 170076675 /nfs/dbraw/zinc/07/66/75/170076675.db2.gz ACHNYLMNYMUWGQ-JXMROGBWSA-N 1 0 254.309 2.416 50 30 CEEARO Cc1cc[n+](CC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005681166 170127978 /nfs/dbraw/zinc/12/79/78/170127978.db2.gz VYNQRRWMFHUZTP-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])NCc2ccc(Cl)cc2)n1 ZINC000020353381 171156926 /nfs/dbraw/zinc/15/69/26/171156926.db2.gz FUUVRUMRKWIERM-UHFFFAOYSA-N 1 0 289.770 2.483 50 30 CEEARO C=C(C)C[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000039990611 174181543 /nfs/dbraw/zinc/18/15/43/174181543.db2.gz KXWDMSWWGCYRRV-UHFFFAOYSA-N 1 0 255.365 2.252 50 30 CEEARO C#CC[NH+]1CCC(C(=O)NC/C=C/c2ccccc2)CC1 ZINC000071902899 176294682 /nfs/dbraw/zinc/29/46/82/176294682.db2.gz UUQSHSJSODMESP-RMKNXTFCSA-N 1 0 282.387 2.161 50 30 CEEARO C#CCNC(=O)N(C)[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000107158824 275383743 /nfs/dbraw/zinc/38/37/43/275383743.db2.gz UFZQCSMMCUVROU-DOTOQJQBSA-N 1 0 299.418 2.172 50 30 CEEARO C=C(Br)C[NH2+][C@H](CC(N)=O)C1CCCCC1 ZINC000097374064 277762250 /nfs/dbraw/zinc/76/22/50/277762250.db2.gz NHCJANKRICSNCS-LLVKDONJSA-N 1 0 289.217 2.309 50 30 CEEARO CCCCn1c(N)[n+](CC(=O)CC)c2ccccc21 ZINC000003121433 521364704 /nfs/dbraw/zinc/36/47/04/521364704.db2.gz XJENWNPKQGKFBM-UHFFFAOYSA-O 1 0 260.361 2.290 50 30 CEEARO C=CCCC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1 ZINC000081667286 538895368 /nfs/dbraw/zinc/89/53/68/538895368.db2.gz VOMZSQQDQJRZDT-UHFFFAOYSA-N 1 0 294.439 2.352 50 30 CEEARO CCN1CCCC[C@@H]1C[NH2+]Cc1cc(C#CCO)cs1 ZINC000952962548 615113377 /nfs/dbraw/zinc/11/33/77/615113377.db2.gz FRFPCQMZXBJXCT-OAHLLOKOSA-N 1 0 292.448 2.056 50 30 CEEARO CC[NH+]=C(NCC[C@H]1CCCO1)N(C)Cc1ccco1 ZINC000073861933 643340629 /nfs/dbraw/zinc/34/06/29/643340629.db2.gz TWIVOSWZDCZVJV-CYBMUJFWSA-N 1 0 279.384 2.246 50 30 CEEARO N#Cc1cccc(C[NH2+]CCO[C@H]2CCCCO2)c1 ZINC000585085404 804713907 /nfs/dbraw/zinc/71/39/07/804713907.db2.gz GDJUFMICCYUBMC-HNNXBMFYSA-N 1 0 260.337 2.191 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@H]2CCCC[N@H+]2CC)N=N1 ZINC000952880486 815074961 /nfs/dbraw/zinc/07/49/61/815074961.db2.gz GFOPMUOFIISPQZ-CQSZACIVSA-N 1 0 290.411 2.333 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)[C@@H]2CC23CC3)CC1 ZINC000952967514 815090732 /nfs/dbraw/zinc/09/07/32/815090732.db2.gz KSEPQMLNZDTGOY-HNNXBMFYSA-N 1 0 274.408 2.028 50 30 CEEARO CCC(CC)(CCC#N)C[N@@H+]1CCO[C@@H](CCO)C1 ZINC000032576445 807437325 /nfs/dbraw/zinc/43/73/25/807437325.db2.gz VUUOTIZNDWKZKN-AWEZNQCLSA-N 1 0 268.401 2.180 50 30 CEEARO Cc1nn(-c2ccccc2)c(C)c1CNC(=[NH2+])N1CCCC1 ZINC000075127447 343839703 /nfs/dbraw/zinc/83/97/03/343839703.db2.gz GOYJQGAXHOYENR-UHFFFAOYSA-N 1 0 297.406 2.400 50 30 CEEARO [NH2+]=C(NCc1cc2cc(F)ccc2s1)N1CCOCC1 ZINC000170907523 344492594 /nfs/dbraw/zinc/49/25/94/344492594.db2.gz YKJWKLRYJMISAD-UHFFFAOYSA-N 1 0 293.367 2.187 50 30 CEEARO C[C@H](O)[C@H]1CCCN(Cc2cc(F)ccc2C#N)C1 ZINC000089931611 540159922 /nfs/dbraw/zinc/15/99/22/540159922.db2.gz DXHGWYOFSJVRIC-AAEUAGOBSA-N 1 0 262.328 2.290 50 30 CEEARO CCCCCCOc1ccccc1C=NNC(N)=[NH2+] ZINC000004614842 361324421 /nfs/dbraw/zinc/32/44/21/361324421.db2.gz NYPVQVWRZWPIOK-GZTJUZNOSA-N 1 0 262.357 2.253 50 30 CEEARO CN(C)C(=[NH+]Cc1nc(-c2ccccc2)c[nH]1)N(C)C ZINC000239672534 370777208 /nfs/dbraw/zinc/77/72/08/370777208.db2.gz BTRGQFAYBUBIDW-UHFFFAOYSA-N 1 0 271.368 2.056 50 30 CEEARO N#Cc1ccc(C[NH+]2CCC(OC[C@H]3CCOC3)CC2)o1 ZINC000097108597 364453375 /nfs/dbraw/zinc/45/33/75/364453375.db2.gz XBPXFTRHPORLEB-ZDUSSCGKSA-N 1 0 290.363 2.169 50 30 CEEARO C[C@H]([NH2+]CCC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCCO1 ZINC000097374221 364495691 /nfs/dbraw/zinc/49/56/91/364495691.db2.gz HQYXCQOAIAYHIN-WFASDCNBSA-N 1 0 287.363 2.044 50 30 CEEARO COC(=O)[C@H]1CCCCN1Cc1ccc(C#N)cc1OC ZINC000120464506 365428341 /nfs/dbraw/zinc/42/83/41/365428341.db2.gz ZWRZZNWYECANND-CQSZACIVSA-N 1 0 288.347 2.094 50 30 CEEARO CC[S@](=O)[C@H]1CCCC[C@H]1[NH2+]CCCCC#N ZINC000225317964 370289493 /nfs/dbraw/zinc/28/94/93/370289493.db2.gz SCBCCLZFFSHRME-IGCXYCKISA-N 1 0 256.415 2.350 50 30 CEEARO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H](SCC)C1 ZINC000229656492 370430700 /nfs/dbraw/zinc/43/07/00/370430700.db2.gz RIQBLBMEUQTHTB-CHWSQXEVSA-N 1 0 270.442 2.285 50 30 CEEARO N#Cc1ccsc1N1CC[C@H]([N@@H+]2C[C@@H]3CCC[C@H]32)C1=O ZINC000230169107 370443170 /nfs/dbraw/zinc/44/31/70/370443170.db2.gz YPCQTNUYANEKDN-XQQFMLRXSA-N 1 0 287.388 2.209 50 30 CEEARO C#CCN(C)CCC[NH2+]Cc1cnc(C)n1-c1ccccc1 ZINC000392769578 375322222 /nfs/dbraw/zinc/32/22/22/375322222.db2.gz CKWJDLFLSIBRQY-UHFFFAOYSA-N 1 0 296.418 2.225 50 30 CEEARO C[C@H](OC[C@@H]1CCCCO1)C(=O)NC[C@@H]1[NH2+]CCC[C@@H]1C ZINC000328597242 376856224 /nfs/dbraw/zinc/85/62/24/376856224.db2.gz GEVSSWVQKSDKBC-AJNGGQMLSA-N 1 0 298.427 2.305 50 30 CEEARO CC1CCN(C(=[NH2+])NCCCOCC(F)(F)F)CC1 ZINC000225529960 130812555 /nfs/dbraw/zinc/81/25/55/130812555.db2.gz SWLSZIAXEXMPPZ-UHFFFAOYSA-N 1 0 281.322 2.002 50 30 CEEARO C=CCOc1ccc(OCCCN2CC[NH+](C)CC2)cc1 ZINC000020653556 394472727 /nfs/dbraw/zinc/47/27/27/394472727.db2.gz OYIBATPURHKHRA-UHFFFAOYSA-N 1 0 290.407 2.268 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]([C@H](CO)C2CC2)C2CC2)c1 ZINC000449506641 395551815 /nfs/dbraw/zinc/55/18/15/395551815.db2.gz LBWRPEUMMVNCHB-SJORKVTESA-N 1 0 270.376 2.445 50 30 CEEARO Cc1nc(NCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006759336 170241352 /nfs/dbraw/zinc/24/13/52/170241352.db2.gz HKQXXAJINHILSX-UHFFFAOYSA-N 1 0 258.369 2.114 50 30 CEEARO CCN1CC[NH+](CCCCOc2ccc(C#N)cc2)CC1 ZINC000020406370 171182551 /nfs/dbraw/zinc/18/25/51/171182551.db2.gz OYNRSAFHPNHIDS-UHFFFAOYSA-N 1 0 287.407 2.355 50 30 CEEARO COC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2 ZINC000040545120 174324633 /nfs/dbraw/zinc/32/46/33/174324633.db2.gz BHPXWMSSROOYPC-UHFFFAOYSA-N 1 0 266.405 2.452 50 30 CEEARO N#Cc1cccnc1NCC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000071825410 176271921 /nfs/dbraw/zinc/27/19/21/176271921.db2.gz HHVDISWNKGAECT-UHFFFAOYSA-N 1 0 294.358 2.090 50 30 CEEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1C ZINC000071924569 176301301 /nfs/dbraw/zinc/30/13/01/176301301.db2.gz UZYLGCWDBMXBRI-UONOGXRCSA-N 1 0 285.391 2.437 50 30 CEEARO COC1(C(=O)NCC2CC[NH+](C3CC3)CC2)CCOCC1 ZINC000328924912 263903581 /nfs/dbraw/zinc/90/35/81/263903581.db2.gz VQPUBBLXTABGCR-UHFFFAOYSA-N 1 0 296.411 2.013 50 30 CEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccs1 ZINC000328579927 329548051 /nfs/dbraw/zinc/54/80/51/329548051.db2.gz RVVYUMILBJIUNY-ACCUITESSA-N 1 0 287.389 2.455 50 30 CEEARO CC[C@@H](C#N)NC(=O)c1cccc(C[NH+]2CCCC2)c1 ZINC000069568075 521802636 /nfs/dbraw/zinc/80/26/36/521802636.db2.gz TZLXWBQYQWLGNN-HNNXBMFYSA-N 1 0 271.364 2.314 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[NH+](C[C@@H](C)O)C[C@@H](C)O)CC1 ZINC000004021738 628136661 /nfs/dbraw/zinc/13/66/61/628136661.db2.gz CFRBNFMJILMTSX-IIAWOOMASA-N 1 0 267.413 2.353 50 30 CEEARO CC(=O)O[C@](C)(C#CC[NH+]1CCCCC1)C(C)C ZINC000004991163 628752982 /nfs/dbraw/zinc/75/29/82/628752982.db2.gz MVSSATPYPPRCCN-OAHLLOKOSA-N 1 0 251.370 2.454 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2cccc(C)n2)CC1 ZINC000952981690 815093575 /nfs/dbraw/zinc/09/35/75/815093575.db2.gz UHLAHIDMPGZEMG-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO Cc1c(CN(C)C[C@@H](C)C[NH+]2CCCC2)cc(C#N)n1C ZINC000952986031 815094147 /nfs/dbraw/zinc/09/41/47/815094147.db2.gz GGHSFTZCCAMIIP-CQSZACIVSA-N 1 0 288.439 2.369 50 30 CEEARO C[N@H+](CCC[C@H]1CCCO1)Cc1cc(C#CCO)cs1 ZINC000828644658 810832946 /nfs/dbraw/zinc/83/29/46/810832946.db2.gz UAEZIQYEOJJTCU-HNNXBMFYSA-N 1 0 293.432 2.483 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2cccs2)cc1 ZINC000004200265 230368645 /nfs/dbraw/zinc/36/86/45/230368645.db2.gz CYGXJPMITRUKDS-UHFFFAOYSA-N 1 0 290.344 2.163 50 30 CEEARO COc1cc(C#N)ccc1C[NH2+][C@H](C)C1CCOCC1 ZINC000095985385 185055635 /nfs/dbraw/zinc/05/56/35/185055635.db2.gz MHMBOZPKBIBRPG-GFCCVEGCSA-N 1 0 274.364 2.472 50 30 CEEARO CCN(CC)C(=[NH2+])NCc1cc2c(cc1OC)C[C@@H](C)O2 ZINC000097020271 185152656 /nfs/dbraw/zinc/15/26/56/185152656.db2.gz NKXSFKSICCBEJS-LLVKDONJSA-N 1 0 291.395 2.175 50 30 CEEARO CC[NH+]1CCC(Nc2nc(C)cc(C)c2C#N)CC1 ZINC000037977432 361969330 /nfs/dbraw/zinc/96/93/30/361969330.db2.gz QRETVCVWASMTRQ-UHFFFAOYSA-N 1 0 258.369 2.466 50 30 CEEARO C=CC[NH+](CC=C)C[C@H](O)COCc1cccc(OC)c1 ZINC000044866820 362154943 /nfs/dbraw/zinc/15/49/43/362154943.db2.gz HOGZCXMDBHKVSG-INIZCTEOSA-N 1 0 291.391 2.247 50 30 CEEARO C[N@@H+]1CCc2ncnc(Oc3ccccc3C#N)c2C1 ZINC000065476863 343698653 /nfs/dbraw/zinc/69/86/53/343698653.db2.gz ZBKZSGLRFRMQBO-UHFFFAOYSA-N 1 0 266.304 2.128 50 30 CEEARO C#CCN(Cc1ccc(F)cc1)C(=O)[C@@H]([NH3+])c1ccccc1 ZINC000195554193 344521616 /nfs/dbraw/zinc/52/16/16/344521616.db2.gz GWBAXKYABGGSEK-KRWDZBQOSA-N 1 0 296.345 2.488 50 30 CEEARO CC1(C#N)CCN(C(=O)CCC[NH+]2CCCC2)CC1 ZINC000584891526 345000036 /nfs/dbraw/zinc/00/00/36/345000036.db2.gz XOXQMWRQRFYECN-UHFFFAOYSA-N 1 0 263.385 2.015 50 30 CEEARO C[N@@H+]1CCCN(c2oc(-c3cccs3)nc2C#N)CC1 ZINC000061997235 362700229 /nfs/dbraw/zinc/70/02/29/362700229.db2.gz QSYWFCAXBBLQSV-UHFFFAOYSA-N 1 0 288.376 2.417 50 30 CEEARO C=CCc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1OC ZINC000065361866 362810900 /nfs/dbraw/zinc/81/09/00/362810900.db2.gz MIGXWPVQTILTFZ-UHFFFAOYSA-N 1 0 288.391 2.248 50 30 CEEARO CNC(=[NH2+])N[C@@H](C)c1ccc(OCC(F)(F)F)cc1 ZINC000065575176 362837143 /nfs/dbraw/zinc/83/71/43/362837143.db2.gz OWMLEZNJVYVLLD-QMMMGPOBSA-N 1 0 275.274 2.223 50 30 CEEARO C=CC[C@]1(CO)CCC[N@H+](CC2CCOCC2)C1 ZINC000091997403 180303223 /nfs/dbraw/zinc/30/32/23/180303223.db2.gz KOWGTCMVSADWLM-HNNXBMFYSA-N 1 0 253.386 2.064 50 30 CEEARO C[C@H](O)C[NH+]1CCC(CN(C)c2ccc(C#N)cc2)CC1 ZINC000105791803 186072055 /nfs/dbraw/zinc/07/20/55/186072055.db2.gz ZUXXFISUBPDSSA-AWEZNQCLSA-N 1 0 287.407 2.087 50 30 CEEARO CC(C)C[C@@H](C)[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000106048872 186099867 /nfs/dbraw/zinc/09/98/67/186099867.db2.gz BBGMDSRKTBSMAP-IUODEOHRSA-N 1 0 265.401 2.161 50 30 CEEARO C=CCNC(=O)[C@@H](C)[N@H+]1CCCc2cc(OC)ccc2C1 ZINC000069570720 362980880 /nfs/dbraw/zinc/98/08/80/362980880.db2.gz TYVCZHUKAMBOIJ-CYBMUJFWSA-N 1 0 288.391 2.134 50 30 CEEARO C=CCNC(=O)C[NH2+]C1(c2ccc(F)cc2)CCC1 ZINC000069703280 362992928 /nfs/dbraw/zinc/99/29/28/362992928.db2.gz WFKOCFAOUCJMRT-UHFFFAOYSA-N 1 0 262.328 2.097 50 30 CEEARO C=C(C)CNC(=[NH2+])NCc1ccc2ccccc2n1 ZINC000069841078 363007208 /nfs/dbraw/zinc/00/72/08/363007208.db2.gz USFDISPTJLKVPC-UHFFFAOYSA-N 1 0 254.337 2.215 50 30 CEEARO COCC[N@H+](C)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1 ZINC000072428820 363134535 /nfs/dbraw/zinc/13/45/35/363134535.db2.gz HWOGGWKNZHGQBG-DLBZAZTESA-N 1 0 288.391 2.227 50 30 CEEARO N#Cc1ccc(C[NH2+][C@@H](CC(N)=O)C2CCCCC2)cc1 ZINC000097037635 283146308 /nfs/dbraw/zinc/14/63/08/283146308.db2.gz RNANWXJEMKLBMB-INIZCTEOSA-N 1 0 285.391 2.472 50 30 CEEARO C[C@@H]([N@H+](C)C[C@H](O)COc1ccc(C#N)cc1)C1(C)CC1 ZINC000079053534 363570335 /nfs/dbraw/zinc/57/03/35/363570335.db2.gz VBWRFZLTXRBUJN-HIFRSBDPSA-N 1 0 288.391 2.418 50 30 CEEARO C=CCc1cc(OC)ccc1OCCOCC[NH+](C)C ZINC000002825343 361254151 /nfs/dbraw/zinc/25/41/51/361254151.db2.gz SXVHKRCHQVOUPP-UHFFFAOYSA-N 1 0 279.380 2.381 50 30 CEEARO COc1ccc(CC(=[NH2+])NOC(=O)Cc2ccccc2)cc1 ZINC000004616571 361324082 /nfs/dbraw/zinc/32/40/82/361324082.db2.gz WCRGYCASNQYQHE-UHFFFAOYSA-N 1 0 298.342 2.296 50 30 CEEARO C#Cc1ccc(C[N@H+]2CC[C@@]3(C2)CCCN(C)C3=O)cc1 ZINC000011953736 361370363 /nfs/dbraw/zinc/37/03/63/361370363.db2.gz NZJBERRAEPKUDU-GOSISDBHSA-N 1 0 282.387 2.112 50 30 CEEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCCCCC1 ZINC000012421483 361383759 /nfs/dbraw/zinc/38/37/59/361383759.db2.gz TVQBBAJYUGACKD-LSDHHAIUSA-N 1 0 253.386 2.042 50 30 CEEARO Cc1ccccc1CCC[NH+]1CCN(CC#N)CC1 ZINC000089689327 363993468 /nfs/dbraw/zinc/99/34/68/363993468.db2.gz KIVRYAFGRIESPH-UHFFFAOYSA-N 1 0 257.381 2.069 50 30 CEEARO C[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1Nc1nccnc1C#N ZINC000097142262 364462638 /nfs/dbraw/zinc/46/26/38/364462638.db2.gz CIKJWMUBQJUBBB-BBRMVZONSA-N 1 0 293.374 2.281 50 30 CEEARO CCNC(NCc1cccc(-c2cnn(C)c2)c1)=[NH+]CC ZINC000097230152 364482841 /nfs/dbraw/zinc/48/28/41/364482841.db2.gz POWWZNPJPMIRHU-UHFFFAOYSA-N 1 0 285.395 2.162 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H]1CCCC1(C)C ZINC000170607215 367386032 /nfs/dbraw/zinc/38/60/32/367386032.db2.gz CVEYBFLPBVLSOA-DOMZBBRYSA-N 1 0 265.401 2.209 50 30 CEEARO N#Cc1ccccc1N1CCC[C@H]([NH2+]C2CCOCC2)C1 ZINC000195531005 370137379 /nfs/dbraw/zinc/13/73/79/370137379.db2.gz IKOULLDYDNBLQW-INIZCTEOSA-N 1 0 285.391 2.296 50 30 CEEARO [NH2+]=C(NCc1cc2sccc2s1)N1CCOCC1 ZINC000195539486 370138180 /nfs/dbraw/zinc/13/81/80/370138180.db2.gz GRKZPDBLOZIMKG-UHFFFAOYSA-N 1 0 281.406 2.110 50 30 CEEARO CS[C@@H]1CCC[C@@H]1[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000195531578 370138303 /nfs/dbraw/zinc/13/83/03/370138303.db2.gz MWNKWMVCJRBUBM-GUTXKFCHSA-N 1 0 295.452 2.011 50 30 CEEARO C#CCC[N@@H+]1C[C@H](C(=O)NCCCC)CC[C@@H]1C ZINC000225478019 370298164 /nfs/dbraw/zinc/29/81/64/370298164.db2.gz ZACHGCOGAZWUSQ-UONOGXRCSA-N 1 0 250.386 2.027 50 30 CEEARO CN(C)C(=[NH+]CCCSc1nccs1)N(C)C ZINC000253433409 371524228 /nfs/dbraw/zinc/52/42/28/371524228.db2.gz WNABFQDCXXUZFZ-UHFFFAOYSA-N 1 0 272.443 2.105 50 30 CEEARO CN1CCN(N=Cc2ccc(Br)cc2)CC1 ZINC000254523202 371537010 /nfs/dbraw/zinc/53/70/10/371537010.db2.gz WNDAOZUWMXZTQE-UHFFFAOYSA-N 1 0 282.185 2.030 50 30 CEEARO CN(C(=O)Nc1ccc(C#N)cc1)C1CC[NH+](C)CC1 ZINC000032779369 542243032 /nfs/dbraw/zinc/24/30/32/542243032.db2.gz ZCYHVTOGTRONFP-UHFFFAOYSA-N 1 0 272.352 2.116 50 30 CEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000036103271 394494787 /nfs/dbraw/zinc/49/47/87/394494787.db2.gz LACVBZWLUPGDKY-QGZVFWFLSA-N 1 0 299.370 2.293 50 30 CEEARO C=CCn1cc(CN2CC([N@H+]3CCCC[C@@H]3C)C2)cn1 ZINC000071681200 394588801 /nfs/dbraw/zinc/58/88/01/394588801.db2.gz OTGIGWAGEKLVAT-AWEZNQCLSA-N 1 0 274.412 2.128 50 30 CEEARO CNC(=O)c1ccc(C[NH2+]CC(C)(C)CCC#N)cc1 ZINC000071921700 394589912 /nfs/dbraw/zinc/58/99/12/394589912.db2.gz MJCKJJHBAXERKB-UHFFFAOYSA-N 1 0 273.380 2.466 50 30 CEEARO CCC#CC[N@@H+]1CCC[C@@H](c2nccn2CCOC)C1 ZINC000091289269 394657174 /nfs/dbraw/zinc/65/71/74/394657174.db2.gz BSKWVPPIKAFNKW-OAHLLOKOSA-N 1 0 275.396 2.122 50 30 CEEARO C=CCc1cc(C[NH2+]C[C@H](C)O)cc(OC)c1OCC ZINC000035287278 172105039 /nfs/dbraw/zinc/10/50/39/172105039.db2.gz PFSHMVKISORROQ-LBPRGKRZSA-N 1 0 279.380 2.293 50 30 CEEARO C=CCc1cccc(C)c1OCCCC[NH2+]CCN ZINC000039960852 174179849 /nfs/dbraw/zinc/17/98/49/174179849.db2.gz JJOPICFXJMDMOK-UHFFFAOYSA-N 1 0 262.397 2.431 50 30 CEEARO CC[C@@H](C)NC(=[NH2+])NCc1ccccc1N1CCCC1 ZINC000058213954 175612193 /nfs/dbraw/zinc/61/21/93/175612193.db2.gz MQXZGOPWLYUMHG-CYBMUJFWSA-N 1 0 274.412 2.490 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]CCOc2cccc(C#N)c2)c1 ZINC000069534763 175838047 /nfs/dbraw/zinc/83/80/47/175838047.db2.gz UDJRTKHCGBGIPH-AWEZNQCLSA-N 1 0 284.363 2.120 50 30 CEEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@H]2Cn2cccn2)cc1 ZINC000071875406 176284595 /nfs/dbraw/zinc/28/45/95/176284595.db2.gz ABDQVYDHJCGCFK-INIZCTEOSA-N 1 0 296.374 2.298 50 30 CEEARO COc1cccc(C(=O)C[n+]2ccc(C(C)=O)cc2)c1 ZINC000005613441 260018807 /nfs/dbraw/zinc/01/88/07/260018807.db2.gz QJKGBRNHUAGYMD-UHFFFAOYSA-N 1 0 270.308 2.068 50 30 CEEARO COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[NH2+]CC2 ZINC000020610265 295043532 /nfs/dbraw/zinc/04/35/32/295043532.db2.gz OGJKMZVUJJYWKO-CYBMUJFWSA-N 1 0 297.354 2.227 50 30 biogenic,in-vitro CEEARO C[NH+](C)CC(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000097101870 329526484 /nfs/dbraw/zinc/52/64/84/329526484.db2.gz QUGVSRLMNPSDQW-JTQLQIEISA-N 1 0 286.162 2.236 50 30 CEEARO C=CCOc1ccc(CN[C@H]2CC[NH2+]C2)c(OCC=C)c1 ZINC000055359141 519035636 /nfs/dbraw/zinc/03/56/36/519035636.db2.gz DQLHRLJOQORXNC-HNNXBMFYSA-N 1 0 288.391 2.268 50 30 CEEARO C=CC[N@H+]1C[C@@H](C)N(CCn2cc(Cl)cn2)C[C@H]1C ZINC000240936845 534854012 /nfs/dbraw/zinc/85/40/12/534854012.db2.gz SETUQRFKKDRZBT-CHWSQXEVSA-N 1 0 282.819 2.117 50 30 CEEARO C=CC[NH+]1CCC(CNC(=O)c2cnccc2C)CC1 ZINC000820478036 810551558 /nfs/dbraw/zinc/55/15/58/810551558.db2.gz GYCIUUVYHRDPMZ-UHFFFAOYSA-N 1 0 273.380 2.018 50 30 CEEARO C=CCn1ncc(CN(C)[C@H](C)c2ccncn2)c1C ZINC000820505266 810553902 /nfs/dbraw/zinc/55/39/02/810553902.db2.gz JPJFESXJNJLAGW-CYBMUJFWSA-N 1 0 271.368 2.361 50 30 CEEARO C#C[C@@H](CCC)N[C@@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952146 816667292 /nfs/dbraw/zinc/66/72/92/816667292.db2.gz BSKPVRKHAHWENJ-SWLSCSKDSA-N 1 0 252.402 2.053 50 30 CEEARO CNC(=[NH2+])NCC1(c2cccs2)CCCCC1 ZINC000095960835 185044045 /nfs/dbraw/zinc/04/40/45/185044045.db2.gz MYDDQNCQKGDANH-UHFFFAOYSA-N 1 0 251.399 2.484 50 30 CEEARO C=CCN1CCC([NH2+][C@H]2C[C@H](OCC)C2(C)C)CC1 ZINC000095987888 185057112 /nfs/dbraw/zinc/05/71/12/185057112.db2.gz FMDJZRGKMDSRMV-GJZGRUSLSA-N 1 0 266.429 2.430 50 30 CEEARO COc1cc(C#N)ccc1C[NH2+][C@@H](C)[C@H]1CCCO1 ZINC000097374266 344245382 /nfs/dbraw/zinc/24/53/82/344245382.db2.gz HFQNEVRBBQEIAT-SMDDNHRTSA-N 1 0 260.337 2.224 50 30 CEEARO C[NH+]=C(NCCc1ccco1)NCc1ccc(Cl)cn1 ZINC000153457251 344429892 /nfs/dbraw/zinc/42/98/92/344429892.db2.gz UGUMNJPDHSQAMF-UHFFFAOYSA-N 1 0 292.770 2.236 50 30 CEEARO CC(C)CCC[C@H](C)NC(=[NH2+])NCCc1ccnn1C ZINC000252487642 344639810 /nfs/dbraw/zinc/63/98/10/344639810.db2.gz HYUUHUWIIPAXCX-ZDUSSCGKSA-N 1 0 279.432 2.082 50 30 CEEARO Cc1c(C[NH2+]C[C@H]2CCCn3ccnc32)cc(C#N)n1C ZINC000084028417 539487477 /nfs/dbraw/zinc/48/74/77/539487477.db2.gz GZAKYCUWFPMYKS-CYBMUJFWSA-N 1 0 283.379 2.069 50 30 CEEARO CNC(=[NH2+])N[C@H](C)c1ccc(OCC(F)(F)F)cc1 ZINC000065575178 362837637 /nfs/dbraw/zinc/83/76/37/362837637.db2.gz OWMLEZNJVYVLLD-MRVPVSSYSA-N 1 0 275.274 2.223 50 30 CEEARO C=CCN(CC=C)C(=O)C[N@@H+](C)[C@H]1CCOC(C)(C)C1 ZINC000065527500 362831974 /nfs/dbraw/zinc/83/19/74/362831974.db2.gz JNDBGKKHGSEDKR-AWEZNQCLSA-N 1 0 280.412 2.076 50 30 CEEARO CC(C)(C)[C@@H]([NH2+]C/C=C\c1ccc(C#N)cc1)C(N)=O ZINC000606443737 347474125 /nfs/dbraw/zinc/47/41/25/347474125.db2.gz ZGSUEGQNTKXCMH-WSNITJDQSA-N 1 0 271.364 2.061 50 30 CEEARO CCOC(=O)C[n+]1ccc(Cc2ccccc2)cc1 ZINC000004542418 361321076 /nfs/dbraw/zinc/32/10/76/361321076.db2.gz SRJQGGOFUHFZCM-UHFFFAOYSA-N 1 0 256.325 2.128 50 30 CEEARO CC[C@@H]1CCCCC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000092797568 364107410 /nfs/dbraw/zinc/10/74/10/364107410.db2.gz AIQLOTXFDHEFAD-CQSZACIVSA-N 1 0 265.401 2.403 50 30 CEEARO CC[C@H](C)[C@@H]([NH2+]CC#Cc1cccc(Cl)c1)C(N)=O ZINC000095452697 364384725 /nfs/dbraw/zinc/38/47/25/364384725.db2.gz GQNSKECLPXTRRE-SMDDNHRTSA-N 1 0 278.783 2.181 50 30 CEEARO COC1CCN(CC[NH2+][C@H](C)c2ccc(C#N)cc2)CC1 ZINC000095987985 364396548 /nfs/dbraw/zinc/39/65/48/364396548.db2.gz KHPQOVLFXJMGRH-CQSZACIVSA-N 1 0 287.407 2.320 50 30 CEEARO C[C@@H]1CCC[C@H]([NH2+]CCC(=O)N(C)CCC#N)[C@@H]1C ZINC000097099551 364448982 /nfs/dbraw/zinc/44/89/82/364448982.db2.gz HHVYUKXFFUNCPS-MCIONIFRSA-N 1 0 265.401 2.163 50 30 CEEARO COc1cc(C#N)ccc1C[N@@H+]1[C@H](C)CCC[C@@H]1CO ZINC000097235655 364484054 /nfs/dbraw/zinc/48/40/54/364484054.db2.gz BDFSSPPEJHODQP-IUODEOHRSA-N 1 0 274.364 2.302 50 30 CEEARO CC1(C#N)CC[NH+](Cc2ccc(OCCO)cc2)CC1 ZINC000216378233 370187618 /nfs/dbraw/zinc/18/76/18/370187618.db2.gz DIFRZCPLZBMQBP-UHFFFAOYSA-N 1 0 274.364 2.183 50 30 CEEARO Cc1ccc(C[N@H+]2CC[C@@H](CN(C)C(=O)CC#N)C2)s1 ZINC000564722315 377439244 /nfs/dbraw/zinc/43/92/44/377439244.db2.gz HJWFKBHRQDZODL-ZDUSSCGKSA-N 1 0 291.420 2.251 50 30 CEEARO C=CCn1c(C[NH3+])nnc1SCc1cc(C2CC2)on1 ZINC000426530408 377414411 /nfs/dbraw/zinc/41/44/11/377414411.db2.gz KPHFPDDFSZJCNM-UHFFFAOYSA-N 1 0 291.380 2.081 50 30 CEEARO C#CC1(OC[C@H](O)C[NH+]2CCC(C)CC2)CCCCC1 ZINC000012419817 394463156 /nfs/dbraw/zinc/46/31/56/394463156.db2.gz MHYGBFAYPUOSOE-MRXNPFEDSA-N 1 0 279.424 2.432 50 30 CEEARO COc1cc(C#CC#CC[NH+]2CCCCC2)ccc1O ZINC000019720779 394469898 /nfs/dbraw/zinc/46/98/98/394469898.db2.gz LPKUMYWUEQDFFQ-UHFFFAOYSA-N 1 0 269.344 2.242 50 30 CEEARO CC[C@H](C)NC(=[NH2+])NCc1ccccc1-n1cccn1 ZINC000058185380 394564561 /nfs/dbraw/zinc/56/45/61/394564561.db2.gz FXZKQWXUFKFWDM-LBPRGKRZSA-N 1 0 271.368 2.075 50 30 CEEARO Cc1cnn(CCC(=O)N[C@H](C)C2=CC[N@H+](C)CC2)c1 ZINC000329489961 394567088 /nfs/dbraw/zinc/56/70/88/394567088.db2.gz HTCPGDBNODXRAS-CYBMUJFWSA-N 1 0 276.384 2.189 50 30 CEEARO Cc1ccc(C#N)c(N2CCC[C@]3(CC[N@@H+](C)C3)C2)n1 ZINC000067740583 394579994 /nfs/dbraw/zinc/57/99/94/394579994.db2.gz DGRGCKSHMKLKLC-MRXNPFEDSA-N 1 0 270.380 2.184 50 30 CEEARO CCN(C[C@@H](C)C#N)C(=O)C[N@H+](C)C1CCCCC1 ZINC000076426394 394616818 /nfs/dbraw/zinc/61/68/18/394616818.db2.gz SBIWVLSQUIOHRR-ZDUSSCGKSA-N 1 0 265.401 2.259 50 30 CEEARO Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2C)cc[nH+]1 ZINC000096420417 394687269 /nfs/dbraw/zinc/68/72/69/394687269.db2.gz MCXPQVSMXVAHOY-UHFFFAOYSA-N 1 0 287.344 2.371 50 30 CEEARO CCc1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001905413 169762861 /nfs/dbraw/zinc/76/28/61/169762861.db2.gz XJSRGUNLHKWGOR-UHFFFAOYSA-O 1 0 286.311 2.083 50 30 CEEARO OCC#CC[N+]1(CC#Cc2ccccc2)CCCCC1 ZINC000002237516 169782889 /nfs/dbraw/zinc/78/28/89/169782889.db2.gz XDJXIKAEERSEGT-UHFFFAOYSA-N 1 0 268.380 2.035 50 30 CEEARO CC(C)[NH+](CCNC(=O)c1cccc(C#N)c1)C(C)C ZINC000019502968 170815752 /nfs/dbraw/zinc/81/57/52/170815752.db2.gz JXULQUSJRCWVSS-UHFFFAOYSA-N 1 0 273.380 2.407 50 30 CEEARO C=CC[NH+](CC=C)C[C@H](O)COCc1cccs1 ZINC000040459242 174269068 /nfs/dbraw/zinc/26/90/68/174269068.db2.gz SUFBXBJHLFKZCD-ZDUSSCGKSA-N 1 0 267.394 2.300 50 30 CEEARO C[NH+](C)[C@H](CNC(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000040555015 174330601 /nfs/dbraw/zinc/33/06/01/174330601.db2.gz COHCIYUNWZLFSR-CQSZACIVSA-N 1 0 272.352 2.020 50 30 CEEARO N#Cc1cccc(C(=O)NCCCC[NH+]2CCCC2)c1 ZINC000044456051 175176899 /nfs/dbraw/zinc/17/68/99/175176899.db2.gz NRZRAKVDFQXFMA-UHFFFAOYSA-N 1 0 271.364 2.164 50 30 CEEARO C[C@H]([C@H](C)[NH2+]CCOc1ccccc1C#N)n1cccn1 ZINC000069972368 175865137 /nfs/dbraw/zinc/86/51/37/175865137.db2.gz YYPARHJAXIBIEM-UONOGXRCSA-N 1 0 284.363 2.373 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)Cc2ccccc2)cc1 ZINC000004818873 326812255 /nfs/dbraw/zinc/81/22/55/326812255.db2.gz FPZXUCKNWHKSAN-UHFFFAOYSA-N 1 0 268.316 2.401 50 30 CEEARO CCN(CCC#N)C(=O)C[NH2+][C@@H]1CCCCC1(C)C ZINC000119763902 329527806 /nfs/dbraw/zinc/52/78/06/329527806.db2.gz POVYUGVDUUNFTN-CYBMUJFWSA-N 1 0 265.401 2.307 50 30 CEEARO CCNC(NCc1cc(Cl)ccc1OC)=[NH+]CC ZINC000195529861 535786985 /nfs/dbraw/zinc/78/69/85/535786985.db2.gz OMGBUGFNCWHCLT-UHFFFAOYSA-N 1 0 269.776 2.424 50 30 CEEARO C[NH+](C)CCn1ccnc1-c1ccc(C#CC(C)(C)O)cc1 ZINC000067851486 521819959 /nfs/dbraw/zinc/81/99/59/521819959.db2.gz JYNVVPQQLQTGIS-UHFFFAOYSA-N 1 0 297.402 2.234 50 30 CEEARO C=CCc1ccccc1OCCN1CC[NH+](C)CC1 ZINC000020059629 527260888 /nfs/dbraw/zinc/26/08/88/527260888.db2.gz CUJJMAUFYXLEIT-UHFFFAOYSA-N 1 0 260.381 2.041 50 30 CEEARO C#CCCC1(CCC(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)N=N1 ZINC000952876785 815073480 /nfs/dbraw/zinc/07/34/80/815073480.db2.gz WOCMEECJVYRDRK-UONOGXRCSA-N 1 0 288.395 2.037 50 30 CEEARO C=CCn1ncc(CN2CC(c3ccccn3)C2)c1C ZINC000820505283 810554225 /nfs/dbraw/zinc/55/42/25/810554225.db2.gz NITPMMGAXHTSMW-UHFFFAOYSA-N 1 0 268.364 2.372 50 30 CEEARO C#CC[C@@H](CO)[NH2+]Cc1ccc(N(C)c2ccccc2)nc1 ZINC000585118353 813684248 /nfs/dbraw/zinc/68/42/48/813684248.db2.gz LKLPOPDNVODOPZ-INIZCTEOSA-N 1 0 295.386 2.323 50 30 CEEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccc(C)s1 ZINC000036101057 361829573 /nfs/dbraw/zinc/82/95/73/361829573.db2.gz RSGBPRDKGQRJKI-CQSZACIVSA-N 1 0 299.436 2.068 50 30 CEEARO CC(C)c1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 ZINC000036381141 361844014 /nfs/dbraw/zinc/84/40/14/361844014.db2.gz UDINLXGEPWODLK-UHFFFAOYSA-N 1 0 262.373 2.470 50 30 CEEARO [NH2+]=C(NCCCOCC1CCOCC1)N1CCCCCC1 ZINC000126096564 365698280 /nfs/dbraw/zinc/69/82/80/365698280.db2.gz HTJURLCOFYQBTI-UHFFFAOYSA-N 1 0 297.443 2.010 50 30 CEEARO Cc1nnc(N2CCC([NH+]3CCCC3)CC2)c(C#N)c1C ZINC000052405860 282317957 /nfs/dbraw/zinc/31/79/57/282317957.db2.gz QYPQBTPAMZFCIK-UHFFFAOYSA-N 1 0 285.395 2.030 50 30 CEEARO CN(C)C(=[NH+]C[C@@H]1C[C@@]12CCc1ccccc12)N(C)C ZINC000087001522 344101855 /nfs/dbraw/zinc/10/18/55/344101855.db2.gz JEYRKNARBSVGTB-YOEHRIQHSA-N 1 0 271.408 2.370 50 30 CEEARO Cc1cn2c(n1)[C@H](C[NH2+]Cc1cc(C#N)n(C)c1C)CCC2 ZINC000095402063 344236847 /nfs/dbraw/zinc/23/68/47/344236847.db2.gz YBUUTIPZNDARKJ-AWEZNQCLSA-N 1 0 297.406 2.377 50 30 CEEARO Cn1ccnc1C[C@@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097377028 344245436 /nfs/dbraw/zinc/24/54/36/344245436.db2.gz ASCXFTAKOXFHAQ-ZDUSSCGKSA-N 1 0 284.363 2.339 50 30 CEEARO Cc1[nH]c(C[NH+]2CCC([C@@H](C)CO)CC2)cc1C#N ZINC000584886571 344997619 /nfs/dbraw/zinc/99/76/19/344997619.db2.gz QTAOFXBMEYRUCO-NSHDSACASA-N 1 0 261.369 2.035 50 30 CEEARO C#CCNC(=O)C[NH2+][C@H](c1cccs1)C(C)(C)C ZINC000054417366 362534752 /nfs/dbraw/zinc/53/47/52/362534752.db2.gz IEPLGEHJRHTJQM-CYBMUJFWSA-N 1 0 264.394 2.174 50 30 CEEARO CC#CC[C@@H](CO)[NH2+]C/C=C\c1ccccc1OC ZINC000606444629 347474141 /nfs/dbraw/zinc/47/41/41/347474141.db2.gz LLVMTTSLWLFLKC-VIHMKRCTSA-N 1 0 259.349 2.072 50 30 CEEARO N#Cc1ccccc1CN1CC[C@]2(C1)CCC[NH2+]C2 ZINC000067690742 362919811 /nfs/dbraw/zinc/91/98/11/362919811.db2.gz VHKAIIDUSOONOS-MRXNPFEDSA-N 1 0 255.365 2.134 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@H]2C2OCCO2)cc1 ZINC000069483727 362972494 /nfs/dbraw/zinc/97/24/94/362972494.db2.gz NPORNJNTRBDXOX-HNNXBMFYSA-N 1 0 272.348 2.286 50 30 CEEARO CC(C)[NH+](CC#CCNC(=O)C(C)(C)C)C(C)C ZINC000075164429 363447377 /nfs/dbraw/zinc/44/73/77/363447377.db2.gz LXNCBHNCPPYIFD-UHFFFAOYSA-N 1 0 252.402 2.271 50 30 CEEARO N#Cc1ccc(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)cc1 ZINC000051188091 283147673 /nfs/dbraw/zinc/14/76/73/283147673.db2.gz FBIFVJBZTXYYBA-DLBZAZTESA-N 1 0 264.328 2.306 50 30 CEEARO C[C@H](c1ccccc1)[N@@H+](CC(=O)NCC#N)CC1CCC1 ZINC000077372331 363546789 /nfs/dbraw/zinc/54/67/89/363546789.db2.gz HNJJDFUPTFEDTO-CQSZACIVSA-N 1 0 285.391 2.489 50 30 CEEARO COCC[NH+]1CCC(Nc2c(F)cc(C#N)cc2F)CC1 ZINC000079331115 363590789 /nfs/dbraw/zinc/59/07/89/363590789.db2.gz KIDLUXSDERJZOL-UHFFFAOYSA-N 1 0 295.333 2.359 50 30 CEEARO C=CCc1ccc(OCCOCC[NH+](C)C)c(OC)c1 ZINC000002823846 361254289 /nfs/dbraw/zinc/25/42/89/361254289.db2.gz YEULTFMOHRJHFM-UHFFFAOYSA-N 1 0 279.380 2.381 50 30 CEEARO Cc1c(CNC2CC[NH+](C(C)C)CC2)cc(C#N)n1C ZINC000014119745 361448267 /nfs/dbraw/zinc/44/82/67/361448267.db2.gz QWIUYRUFHIUVRX-UHFFFAOYSA-N 1 0 274.412 2.168 50 30 CEEARO CC[NH+]1CCN(CCC(=O)Nc2cccc(F)c2)CC1 ZINC000019367920 361527781 /nfs/dbraw/zinc/52/77/81/361527781.db2.gz NUNNWMDTJATEJM-UHFFFAOYSA-N 1 0 279.359 2.441 50 30 CEEARO C=CCOc1cccc(C[NH2+]CCCN2CCOCC2)c1 ZINC000020001070 361573205 /nfs/dbraw/zinc/57/32/05/361573205.db2.gz FBAATHGQQAGINF-UHFFFAOYSA-N 1 0 290.407 2.063 50 30 CEEARO COC(=O)[C@]1(C)CC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000093814010 364230548 /nfs/dbraw/zinc/23/05/48/364230548.db2.gz DWZXRGPPMTUPKR-CYBMUJFWSA-N 1 0 264.350 2.005 50 30 CEEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cscn1 ZINC000095429432 364372027 /nfs/dbraw/zinc/37/20/27/364372027.db2.gz ZVBBJNMAPGKKJF-LLVKDONJSA-N 1 0 266.366 2.034 50 30 CEEARO C[NH+]1CCN(Cc2ccc(-c3ccccc3C#N)nc2)CC1 ZINC000097301419 364489727 /nfs/dbraw/zinc/48/97/27/364489727.db2.gz LAWSOLUYHYZNJS-UHFFFAOYSA-N 1 0 292.386 2.368 50 30 CEEARO Cn1ccnc1CC1CCN(c2ccc(C#N)cn2)CC1 ZINC000105793620 364702260 /nfs/dbraw/zinc/70/22/60/364702260.db2.gz RSUAHKCTDROQMZ-UHFFFAOYSA-N 1 0 281.363 2.146 50 30 CEEARO N#Cc1ccc(C[N@H+]2CCC[C@H](CCC(N)=O)C2)cc1 ZINC000170738690 367403141 /nfs/dbraw/zinc/40/31/41/367403141.db2.gz YEVAYPIGLCJTLF-CQSZACIVSA-N 1 0 271.364 2.036 50 30 CEEARO COc1ccc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)cc1C#N ZINC000195573496 370143785 /nfs/dbraw/zinc/14/37/85/370143785.db2.gz DVDGUGOBJSZXPG-MRXNPFEDSA-N 1 0 296.374 2.428 50 30 CEEARO C[C@@H]1C[N@@H+](CCCCNc2cc(C#N)ccn2)C[C@H](C)O1 ZINC000283946369 375786845 /nfs/dbraw/zinc/78/68/45/375786845.db2.gz YEODSSUMMFQDPJ-OKILXGFUSA-N 1 0 288.395 2.255 50 30 CEEARO C[N@H+](CCCC#N)C[C@@H](c1cccs1)N1CCOCC1 ZINC000075603692 394613538 /nfs/dbraw/zinc/61/35/38/394613538.db2.gz XJTRIYRBNDDOKB-AWEZNQCLSA-N 1 0 293.436 2.357 50 30 CEEARO CCNC(NCc1ccc(Br)o1)=[NH+]CC ZINC000187843715 395306653 /nfs/dbraw/zinc/30/66/53/395306653.db2.gz BWZUVHXAWDSNKE-UHFFFAOYSA-N 1 0 274.162 2.117 50 30 CEEARO C=CCOc1c(Cl)cc(C[NH2+]CCCO)cc1OC ZINC000006580603 170215167 /nfs/dbraw/zinc/21/51/67/170215167.db2.gz SIMOWLXSKHHFCT-UHFFFAOYSA-N 1 0 285.771 2.385 50 30 CEEARO C=CCOc1ccc(CNCCC[NH2+]C)cc1OCC ZINC000008254459 170327512 /nfs/dbraw/zinc/32/75/12/170327512.db2.gz WJSCCWYRUSHUPR-UHFFFAOYSA-N 1 0 278.396 2.349 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1ccccc1 ZINC000011910142 170458087 /nfs/dbraw/zinc/45/80/87/170458087.db2.gz DVKRVYFIISAGFN-OAHLLOKOSA-N 1 0 258.365 2.343 50 30 CEEARO CCSCC[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000071921412 176300334 /nfs/dbraw/zinc/30/03/34/176300334.db2.gz JRZQHNUNXHZQIB-UHFFFAOYSA-N 1 0 290.436 2.218 50 30 CEEARO Cc1cc(C)c(C#N)c(N2CCC[C@@H]([NH+](C)C)CC2)n1 ZINC000072163693 280380159 /nfs/dbraw/zinc/38/01/59/280380159.db2.gz WRDASIWEFMTLGX-CQSZACIVSA-N 1 0 272.396 2.491 50 30 CEEARO C=C(C)COc1ccc(C(=O)NC[C@@H]2CC[N@@H+](C)C2)cc1 ZINC000067489964 518612825 /nfs/dbraw/zinc/61/28/25/518612825.db2.gz PTFUFFONELBSGF-AWEZNQCLSA-N 1 0 288.391 2.323 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1ccccc1F ZINC000012156037 642980025 /nfs/dbraw/zinc/98/00/25/642980025.db2.gz FFBYYSLGUACMND-AWEZNQCLSA-N 1 0 276.355 2.482 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC[C@@H](C[NH+](C)C)C2)N=N1 ZINC000952881940 815075637 /nfs/dbraw/zinc/07/56/37/815075637.db2.gz OJTBGNPSDFJPJL-AWEZNQCLSA-N 1 0 290.411 2.142 50 30 CEEARO Cc1c(CN(C)C[C@H](C)C[NH+]2CCCC2)cc(C#N)n1C ZINC000952986027 815093888 /nfs/dbraw/zinc/09/38/88/815093888.db2.gz GGHSFTZCCAMIIP-AWEZNQCLSA-N 1 0 288.439 2.369 50 30 CEEARO C#C[C@@H]1CCC[N@@H+](Cc2cn(C)nc2-c2cccnc2)C1 ZINC000585091352 813674023 /nfs/dbraw/zinc/67/40/23/813674023.db2.gz VMCVEDCUSIUVNA-CQSZACIVSA-N 1 0 280.375 2.327 50 30 CEEARO COc1cc(C#N)ccc1C[NH2+][C@@H](C)C1CCOCC1 ZINC000095985384 185055118 /nfs/dbraw/zinc/05/51/18/185055118.db2.gz MHMBOZPKBIBRPG-LBPRGKRZSA-N 1 0 274.364 2.472 50 30 CEEARO C=CCN1CCC([NH2+][C@@H]2C[C@@H](OCC)C2(C)C)CC1 ZINC000095987889 185057027 /nfs/dbraw/zinc/05/70/27/185057027.db2.gz FMDJZRGKMDSRMV-HUUCEWRRSA-N 1 0 266.429 2.430 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(C)cc2)CC1 ZINC000050024161 362389763 /nfs/dbraw/zinc/38/97/63/362389763.db2.gz FRMRNJPEXSAANB-UHFFFAOYSA-N 1 0 256.349 2.279 50 30 CEEARO CC[N@H+](CCCC(=O)N1CCCCC1)C[C@H](C)C#N ZINC000170607397 344486528 /nfs/dbraw/zinc/48/65/28/344486528.db2.gz ZRAIHXQFYUHPHQ-CQSZACIVSA-N 1 0 265.401 2.261 50 30 CEEARO CCNC(NC[C@@H]1CCCO[C@@H]1C(C)C)=[NH+]CC ZINC000170653825 344487436 /nfs/dbraw/zinc/48/74/36/344487436.db2.gz AXQZKUIWJRSXNY-QWHCGFSZSA-N 1 0 255.406 2.013 50 30 CEEARO C=CC[NH+](CC=C)C[C@H](O)COCc1ccccc1OC ZINC000058268187 362617489 /nfs/dbraw/zinc/61/74/89/362617489.db2.gz KLHWQRYSCNVLGK-INIZCTEOSA-N 1 0 291.391 2.247 50 30 CEEARO C=C(C)C[N@@H+]1CCC[C@@H](C(=O)Nc2nccs2)C1 ZINC000058340943 362623004 /nfs/dbraw/zinc/62/30/04/362623004.db2.gz YLTIJUDTRKPNNM-LLVKDONJSA-N 1 0 265.382 2.370 50 30 CEEARO C#CC(C)(C)NC(=O)CC[NH+]1CCCCCCC1 ZINC000063845893 362776516 /nfs/dbraw/zinc/77/65/16/362776516.db2.gz ALCUKYHCQDDYSI-UHFFFAOYSA-N 1 0 250.386 2.171 50 30 CEEARO Cn1nccc1/C=C\C(=O)c1ccc(C[NH+](C)C)cc1 ZINC000606441586 347473261 /nfs/dbraw/zinc/47/32/61/347473261.db2.gz TZZVOXMJQNHCKE-HJWRWDBZSA-N 1 0 269.348 2.378 50 30 CEEARO Cc1cc2c(c(-c3cc(C#N)ccn3)c1)O[C@@H](C[NH3+])C2 ZINC000067432530 362907099 /nfs/dbraw/zinc/90/70/99/362907099.db2.gz TZLLZWBKDOCTKZ-CYBMUJFWSA-N 1 0 265.316 2.191 50 30 CEEARO C[C@H]([C@H](C)[NH2+]Cc1ccc(C#N)cc1)n1cccn1 ZINC000069372010 362962729 /nfs/dbraw/zinc/96/27/29/362962729.db2.gz IYADGOVPLUHCAC-QWHCGFSZSA-N 1 0 254.337 2.494 50 30 CEEARO C[C@H](O)[C@@H]1CCCC[N@@H+]1CCOc1cccc(C#N)c1 ZINC000070003659 363019278 /nfs/dbraw/zinc/01/92/78/363019278.db2.gz IPZDBOGKWYCWNR-BBRMVZONSA-N 1 0 274.364 2.172 50 30 CEEARO C=CCc1cc(OC)ccc1OCCC[NH2+]CCOC ZINC000003002164 361261330 /nfs/dbraw/zinc/26/13/30/361261330.db2.gz WRQBWDLKDJCYOK-UHFFFAOYSA-N 1 0 279.380 2.429 50 30 CEEARO C=CCNC(=O)C1CC[NH+](Cc2ccccc2)CC1 ZINC000019907623 361565798 /nfs/dbraw/zinc/56/57/98/361565798.db2.gz HAZUXESFOURBAA-UHFFFAOYSA-N 1 0 258.365 2.201 50 30 CEEARO C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CCCCCC1 ZINC000029166567 361682227 /nfs/dbraw/zinc/68/22/27/361682227.db2.gz JGYZOOKLTAPANL-MRXNPFEDSA-N 1 0 277.412 2.449 50 30 CEEARO O=[N+]([O-])c1ccc(O/N=C2/C[NH+]3CCC2CC3)cc1 ZINC000030952671 361705617 /nfs/dbraw/zinc/70/56/17/361705617.db2.gz BQAFRSHCCMFZNZ-YPKPFQOOSA-N 1 0 261.281 2.055 50 30 CEEARO C=CC[C@]1(CO)CCCN(C(=O)C[N@@H+](C)C2CCCC2)C1 ZINC000091952236 364073642 /nfs/dbraw/zinc/07/36/42/364073642.db2.gz JERKLECKEGPZKF-KRWDZBQOSA-N 1 0 294.439 2.038 50 30 CEEARO C[C@@H](O)[C@@H]1CCC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097162210 364468758 /nfs/dbraw/zinc/46/87/58/364468758.db2.gz PTYPNEUNWQGRSO-ZYHUDNBSSA-N 1 0 250.367 2.213 50 30 CEEARO CN(C(=[NH2+])NC[C@@H]1CCN(C)c2ccccc21)C1CC1 ZINC000181466598 368458601 /nfs/dbraw/zinc/45/86/01/368458601.db2.gz AHIIFSBZLQDCSO-LBPRGKRZSA-N 1 0 272.396 2.019 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCC[C@H](c2nnc[nH]2)C1 ZINC000215173075 370173034 /nfs/dbraw/zinc/17/30/34/370173034.db2.gz AZTMZRRGVINNBD-AWEZNQCLSA-N 1 0 267.336 2.056 50 30 CEEARO C[NH+](C)CC1(Nc2ccc(C#N)cc2[N+](=O)[O-])CCC1 ZINC000225577070 370304598 /nfs/dbraw/zinc/30/45/98/370304598.db2.gz OFNRITAQJWUIHS-UHFFFAOYSA-N 1 0 274.324 2.363 50 30 CEEARO C#CCOC1CC[NH+](CCc2ccc3c(c2)CCO3)CC1 ZINC000095404862 184968561 /nfs/dbraw/zinc/96/85/61/184968561.db2.gz SRUYLBGZPXUEOW-UHFFFAOYSA-N 1 0 285.387 2.278 50 30 CEEARO CCCCO/C=C/C#C[C@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000006310639 394459296 /nfs/dbraw/zinc/45/92/96/394459296.db2.gz MBUQRHNOWHNVIX-JYNAJXQUSA-N 1 0 265.397 2.411 50 30 CEEARO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1 ZINC000008299988 394461107 /nfs/dbraw/zinc/46/11/07/394461107.db2.gz PALZKQRZXHABCK-CWRNSKLLSA-N 1 0 270.376 2.313 50 30 biogenic,in-vitro CEEARO C[N@H+](CCCc1ccccc1)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000036395341 394494240 /nfs/dbraw/zinc/49/42/40/394494240.db2.gz YVJCXFFJAFIYOZ-SFHVURJKSA-N 1 0 299.418 2.359 50 30 CEEARO C=CCn1cc(CN2CC([N@H+]3CCCC[C@H]3C)C2)cn1 ZINC000071681198 394588746 /nfs/dbraw/zinc/58/87/46/394588746.db2.gz OTGIGWAGEKLVAT-CQSZACIVSA-N 1 0 274.412 2.128 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2ccc(OCC)cc2)CC1 ZINC000096182332 394677334 /nfs/dbraw/zinc/67/73/34/394677334.db2.gz SFQWTVIDUZRYJT-UHFFFAOYSA-N 1 0 288.391 2.466 50 30 CEEARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)c2cccc(CC#N)c2)C1 ZINC000177208312 395146892 /nfs/dbraw/zinc/14/68/92/395146892.db2.gz MNZPXLOYWKZGPQ-CJNGLKHVSA-N 1 0 285.391 2.211 50 30 CEEARO N#Cc1cccnc1NC1CC[NH+](Cc2ccncc2)CC1 ZINC000048303390 400192613 /nfs/dbraw/zinc/19/26/13/400192613.db2.gz SOBZOOJIMBMSGW-UHFFFAOYSA-N 1 0 293.374 2.425 50 30 CEEARO C[NH+](C)CCNc1oc(-c2cccs2)nc1C#N ZINC000004981406 170048536 /nfs/dbraw/zinc/04/85/36/170048536.db2.gz KQEKOQAMDOEHJZ-UHFFFAOYSA-N 1 0 262.338 2.248 50 30 CEEARO C=CCOc1ccc(C[NH2+]C[C@@H](C)O)cc1OCC ZINC000006537900 170211428 /nfs/dbraw/zinc/21/14/28/170211428.db2.gz BFUGMJSMSOWOSZ-GFCCVEGCSA-N 1 0 265.353 2.121 50 30 CEEARO CC[C@](C)([NH2+]CC#Cc1ccc(C(F)(F)F)cc1)C(N)=O ZINC000089941950 276648457 /nfs/dbraw/zinc/64/84/57/276648457.db2.gz ZWMIXAIYHZXTLW-AWEZNQCLSA-N 1 0 298.308 2.301 50 30 CEEARO CS[C@@H]1CN(c2ccc(F)cc2C#N)C[C@H]1[NH+](C)C ZINC000271641438 278156743 /nfs/dbraw/zinc/15/67/43/278156743.db2.gz PRGLMWHLBCRYFL-ZIAGYGMSSA-N 1 0 279.384 2.179 50 30 CEEARO C[C@H](CNC(=O)C1(C#N)CCCC1)[N@@H+]1CCCC[C@H]1C ZINC000248037741 278197382 /nfs/dbraw/zinc/19/73/82/278197382.db2.gz ZMVUICAUFYXTEB-ZIAGYGMSSA-N 1 0 277.412 2.449 50 30 CEEARO C[C@H]([NH2+]CCOc1ccccc1C#N)[C@H](C)n1cccn1 ZINC000069972377 279471486 /nfs/dbraw/zinc/47/14/86/279471486.db2.gz YYPARHJAXIBIEM-KBPBESRZSA-N 1 0 284.363 2.373 50 30 CEEARO CC[S@](=O)[C@@H]1CCCC[C@H]1[NH2+]CCCCC#N ZINC000225318018 281357724 /nfs/dbraw/zinc/35/77/24/281357724.db2.gz SCBCCLZFFSHRME-XNJGSVPQSA-N 1 0 256.415 2.350 50 30 CEEARO C=CCN(Cc1ccccc1Cl)C(=O)C1([NH3+])CC1 ZINC000055107817 518785664 /nfs/dbraw/zinc/78/56/64/518785664.db2.gz IGWRCKWMTNVJNY-UHFFFAOYSA-N 1 0 264.756 2.346 50 30 CEEARO C=CCn1cc(C[NH2+]C[C@@H](O)Cc2ccccc2)c(C)n1 ZINC000055308167 519281538 /nfs/dbraw/zinc/28/15/38/519281538.db2.gz ZVXDKHZNYYAIOM-KRWDZBQOSA-N 1 0 285.391 2.071 50 30 CEEARO C#CCC[C@H](O)C[NH2+]CC1(CCOC)CCCCC1 ZINC000888096223 628865526 /nfs/dbraw/zinc/86/55/26/628865526.db2.gz YLVYWBLWBNVHKY-HNNXBMFYSA-N 1 0 267.413 2.337 50 30 CEEARO CC[NH+]=C(NCC#Cc1ccccc1)NCc1ccccn1 ZINC000081742250 628943025 /nfs/dbraw/zinc/94/30/25/628943025.db2.gz MAGQZBJKFNNFNB-UHFFFAOYSA-N 1 0 292.386 2.188 50 30 CEEARO C#CCCC1(CCC(=O)N[C@H]2C[C@@H]([NH+]3CCCC3)C2)N=N1 ZINC000952879327 815074058 /nfs/dbraw/zinc/07/40/58/815074058.db2.gz DCDUBJMLGWBPGL-OKILXGFUSA-N 1 0 288.395 2.085 50 30 CEEARO OCC#Cc1csc(C[N@H+]2C[C@@H]3CC=CC[C@@H]3C2)c1 ZINC000828644559 810832484 /nfs/dbraw/zinc/83/24/84/810832484.db2.gz DQMUXXVHXWQKOQ-GASCZTMLSA-N 1 0 273.401 2.490 50 30 CEEARO C[C@@H]1C[N@H+](Cc2ccccc2)CCN1c1cnc(C#N)cn1 ZINC000124422971 365651759 /nfs/dbraw/zinc/65/17/59/365651759.db2.gz ZLYGWYOCTNGOCL-CQSZACIVSA-N 1 0 293.374 2.059 50 30 CEEARO CCNC(NCc1cnc(CC(C)C)s1)=[NH+]CC ZINC000097229331 344244085 /nfs/dbraw/zinc/24/40/85/344244085.db2.gz OVVSFDABZOUALF-UHFFFAOYSA-N 1 0 268.430 2.417 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N[C@H]2CCc3ccccc32)CC1 ZINC000057153040 362571794 /nfs/dbraw/zinc/57/17/94/362571794.db2.gz UMVQRCYGJBXJQM-KRWDZBQOSA-N 1 0 282.387 2.135 50 30 CEEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)/C=C/c2ccc(C#N)cc2)C1 ZINC000058341942 362622701 /nfs/dbraw/zinc/62/27/01/362622701.db2.gz SQOYYYHWGZVKLO-IWAYRVGRSA-N 1 0 297.402 2.418 50 30 CEEARO C=CCNC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1 ZINC000057878194 362599190 /nfs/dbraw/zinc/59/91/90/362599190.db2.gz UEVCAHJYGRQTCL-JTQLQIEISA-N 1 0 252.745 2.293 50 30 CEEARO Cc1c(C[NH2+]C[C@@H]2CCCn3ccnc32)cc(C#N)n1C ZINC000084028416 539487430 /nfs/dbraw/zinc/48/74/30/539487430.db2.gz GZAKYCUWFPMYKS-ZDUSSCGKSA-N 1 0 283.379 2.069 50 30 CEEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccoc1C ZINC000084771186 539527970 /nfs/dbraw/zinc/52/79/70/539527970.db2.gz DLEQPKSTYRICDI-LBPRGKRZSA-N 1 0 263.337 2.479 50 30 CEEARO N#Cc1c(F)cccc1N1CCC[N@@H+]2CCC[C@@H]2C1 ZINC000069601857 362984529 /nfs/dbraw/zinc/98/45/29/362984529.db2.gz GJXVILBCJDPTML-GFCCVEGCSA-N 1 0 259.328 2.372 50 30 CEEARO CCCCNC(=[NH2+])NC[C@@H](c1ccc(OC)cc1)N(C)C ZINC000069808937 363003399 /nfs/dbraw/zinc/00/33/99/363003399.db2.gz NJMXEYFODWUGRY-HNNXBMFYSA-N 1 0 292.427 2.002 50 30 CEEARO CNC(NCc1ccnc(OC2CCC(C)CC2)c1)=[NH+]C ZINC000073279759 363209586 /nfs/dbraw/zinc/20/95/86/363209586.db2.gz GWEHPZRMPCASGJ-UHFFFAOYSA-N 1 0 290.411 2.334 50 30 CEEARO CN(/N=C/c1ccc(C(C)(C)C)cc1)C1=[NH+]CCN1 ZINC000000255513 361153366 /nfs/dbraw/zinc/15/33/66/361153366.db2.gz OCULNCOAZKRYLE-WOJGMQOQSA-N 1 0 258.369 2.209 50 30 CEEARO C=CC[N+]1(CCOc2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000004018230 361297970 /nfs/dbraw/zinc/29/79/70/361297970.db2.gz YUBISQJTXMOWRU-UHFFFAOYSA-N 1 0 293.343 2.007 50 30 CEEARO CC(C)[C@@H]([NH2+]CC(=O)NCCC#N)c1ccccc1 ZINC000027369162 361651677 /nfs/dbraw/zinc/65/16/77/361651677.db2.gz ARIPWRSDOOABHV-OAHLLOKOSA-N 1 0 259.353 2.003 50 30 CEEARO COC(=O)[C@@]1(C)CC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000093814009 364229886 /nfs/dbraw/zinc/22/98/86/364229886.db2.gz DWZXRGPPMTUPKR-ZDUSSCGKSA-N 1 0 264.350 2.005 50 30 CEEARO C[C@H]([NH2+]CCOc1ccccc1C#N)[C@H]1CCCO1 ZINC000097111627 364455601 /nfs/dbraw/zinc/45/56/01/364455601.db2.gz NHQGYCIDZHXOMN-GXTWGEPZSA-N 1 0 260.337 2.094 50 30 CEEARO CC#CC[C@@H](CO)[NH2+]Cc1cnc(C)n1-c1ccccc1 ZINC000585116883 367178805 /nfs/dbraw/zinc/17/88/05/367178805.db2.gz LKCYTLBNZCGYCC-HNNXBMFYSA-N 1 0 283.375 2.045 50 30 CEEARO CC#CC[C@@H](CO)[NH2+]C/C=C/c1ccccc1OC ZINC000585118357 367180566 /nfs/dbraw/zinc/18/05/66/367180566.db2.gz LLVMTTSLWLFLKC-HEWZJLJBSA-N 1 0 259.349 2.072 50 30 CEEARO CCC[C@H]1CCN(C(NCCc2cccnc2)=[NH+]C)C1 ZINC000195534122 370138741 /nfs/dbraw/zinc/13/87/41/370138741.db2.gz RMFUGONNXBLKSX-HNNXBMFYSA-N 1 0 274.412 2.322 50 30 CEEARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000248125667 371163120 /nfs/dbraw/zinc/16/31/20/371163120.db2.gz LMMAZFUBHPTQTN-IAGOWNOFSA-N 1 0 297.402 2.451 50 30 CEEARO N#Cc1ccc(C[N@@H+]2C[C@@H](c3ccncc3)[C@H](CO)C2)cc1 ZINC000253415147 371518564 /nfs/dbraw/zinc/51/85/64/371518564.db2.gz ZUJCAJZZUHHJAY-ROUUACIJSA-N 1 0 293.370 2.161 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCCCCNC(=O)CC2)cc1 ZINC000257185205 371604575 /nfs/dbraw/zinc/60/45/75/371604575.db2.gz WFMVQRKRCPXBOF-UHFFFAOYSA-N 1 0 285.391 2.441 50 30 CEEARO C[NH+]=C(NCCCc1nc(C)cs1)N1CCCC1 ZINC000095349751 184949862 /nfs/dbraw/zinc/94/98/62/184949862.db2.gz LFCOALPNFALYCK-UHFFFAOYSA-N 1 0 266.414 2.055 50 30 CEEARO CC(C)[N@@H+](CC#Cc1ccc(Cl)cc1)CCOCCO ZINC000252484415 131135009 /nfs/dbraw/zinc/13/50/09/131135009.db2.gz FVRJNOYEESYDSO-UHFFFAOYSA-N 1 0 295.810 2.411 50 30 CEEARO C=CCOc1ccccc1OCCCN1CC[NH+](C)CC1 ZINC000020653340 394472943 /nfs/dbraw/zinc/47/29/43/394472943.db2.gz KUNGEUZLIJHVNU-UHFFFAOYSA-N 1 0 290.407 2.268 50 30 CEEARO C=CCN1CC[NH+](CCC(=O)NC2CCCCCC2)CC1 ZINC000065375213 394573499 /nfs/dbraw/zinc/57/34/99/394573499.db2.gz QLHYZMSVVSUWAD-UHFFFAOYSA-N 1 0 293.455 2.019 50 30 CEEARO C=C(C)C[N@@H+](CC)Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000048617424 394518641 /nfs/dbraw/zinc/51/86/41/394518641.db2.gz ZUANVXBJEPYTDR-UHFFFAOYSA-N 1 0 296.436 2.335 50 30 CEEARO C#CC[N@@H+]1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1 ZINC000181304014 395212896 /nfs/dbraw/zinc/21/28/96/395212896.db2.gz KBJPKZMBZYCZQV-AWEZNQCLSA-N 1 0 266.348 2.284 50 30 CEEARO O=C(C[n+]1csc2ccccc21)N1CCCCC1 ZINC000003107039 169856565 /nfs/dbraw/zinc/85/65/65/169856565.db2.gz RKDXGGKDSOECJI-UHFFFAOYSA-N 1 0 261.370 2.201 50 30 CEEARO Cc1ccccc1-c1nc(C#N)c(NCC[NH+](C)C)o1 ZINC000004981784 170048697 /nfs/dbraw/zinc/04/86/97/170048697.db2.gz LKAXLFLQXNXKEL-UHFFFAOYSA-N 1 0 270.336 2.495 50 30 CEEARO C=CC[NH2+]Cc1cc(Cl)cc(Cl)c1OCC(N)=O ZINC000006747562 170239594 /nfs/dbraw/zinc/23/95/94/170239594.db2.gz ZQODAPXRSUOZPP-UHFFFAOYSA-N 1 0 289.162 2.133 50 30 CEEARO CC[NH+](CC)[C@H](C)CNC(=O)Nc1ccc(C#N)cc1 ZINC000031099321 171630840 /nfs/dbraw/zinc/63/08/40/171630840.db2.gz LYALSKYNGWZKAI-GFCCVEGCSA-N 1 0 274.368 2.410 50 30 CEEARO CCCN(CC#Cc1ccccc1)C(=O)C1CC[NH2+]CC1 ZINC000055327432 521524783 /nfs/dbraw/zinc/52/47/83/521524783.db2.gz KXEZTYSDJJZTTN-UHFFFAOYSA-N 1 0 284.403 2.276 50 30 CEEARO CC(C)(O)[C@H]1CCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000096486809 527364073 /nfs/dbraw/zinc/36/40/73/527364073.db2.gz LOHOAANTHJIASV-CQSZACIVSA-N 1 0 262.328 2.433 50 30 CEEARO C#CCCC1(CCC(=O)NC[C@H]2CC[N@@H+](C(C)C)C2)N=N1 ZINC000952882061 815075520 /nfs/dbraw/zinc/07/55/20/815075520.db2.gz OYLPAXJPNMUCHY-CQSZACIVSA-N 1 0 290.411 2.189 50 30 CEEARO CC#CCNC(=O)c1cccc([C@H]2CCC[N@H+](C)C2)c1 ZINC000585114153 813678539 /nfs/dbraw/zinc/67/85/39/813678539.db2.gz QAELZIXJWCUZMG-INIZCTEOSA-N 1 0 270.376 2.249 50 30 CEEARO CC#CCNC(=O)c1cccc([C@@H]2CCC[N@H+](C)C2)c1 ZINC000585114154 813679072 /nfs/dbraw/zinc/67/90/72/813679072.db2.gz QAELZIXJWCUZMG-MRXNPFEDSA-N 1 0 270.376 2.249 50 30 CEEARO C[N+]1(CC(=O)OCCCc2ccccc2)CCCC1 ZINC000001818077 230367044 /nfs/dbraw/zinc/36/70/44/230367044.db2.gz KJAAOTGPYCFSRG-UHFFFAOYSA-N 1 0 262.373 2.403 50 30 CEEARO N#Cc1ccc(-c2ccccc2)nc1N1CC[NH2+]CC1 ZINC000040564735 361996122 /nfs/dbraw/zinc/99/61/22/361996122.db2.gz MCEDPAJHCUIRHN-UHFFFAOYSA-N 1 0 264.332 2.030 50 30 CEEARO C=CCNC(=[NH2+])SCc1ccccc1OC(=O)N(C)C ZINC000004947835 343353572 /nfs/dbraw/zinc/35/35/72/343353572.db2.gz QOUUAPFTWPBVGT-UHFFFAOYSA-N 1 0 293.392 2.481 50 30 CEEARO CCOc1ccc(NC(NCCOC)=[NH+]C)cc1OCC ZINC000075611989 343859398 /nfs/dbraw/zinc/85/93/98/343859398.db2.gz ONFQBCNPFWDYJB-UHFFFAOYSA-N 1 0 295.383 2.118 50 30 CEEARO CC[N@@H+]1CCC[C@@H]1CN(CCC#N)Cc1ccncc1 ZINC000078788256 343963884 /nfs/dbraw/zinc/96/38/84/343963884.db2.gz DWNMXNIWYUPYHT-MRXNPFEDSA-N 1 0 272.396 2.282 50 30 CEEARO N#CCC(=O)Nc1cccc(OCC[NH+]2CCCC2)c1 ZINC000097097142 344242852 /nfs/dbraw/zinc/24/28/52/344242852.db2.gz HSMDOBYCQDPHNL-UHFFFAOYSA-N 1 0 273.336 2.013 50 30 CEEARO CCNC(NCc1ccccc1-c1cnn(C)c1)=[NH+]CC ZINC000170590983 344485367 /nfs/dbraw/zinc/48/53/67/344485367.db2.gz JVWIFXXVDMWONO-UHFFFAOYSA-N 1 0 285.395 2.162 50 30 CEEARO N#Cc1ccc(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc1 ZINC000053845758 362499594 /nfs/dbraw/zinc/49/95/94/362499594.db2.gz WYSFDJWRUKFMFL-UHFFFAOYSA-N 1 0 297.402 2.393 50 30 CEEARO C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC2(CCCC2)C1 ZINC000584903317 345004978 /nfs/dbraw/zinc/00/49/78/345004978.db2.gz AJLROXJPVSYRSQ-AWEZNQCLSA-N 1 0 262.397 2.430 50 30 CEEARO C=C(C)C[NH+]1CCN(CCOc2ccccc2)CC1 ZINC000057598337 362588314 /nfs/dbraw/zinc/58/83/14/362588314.db2.gz FPNUMNHZBVFELT-UHFFFAOYSA-N 1 0 260.381 2.259 50 30 CEEARO C[N@@H+](Cc1ccccc1)CC1CCN(CC#N)CC1 ZINC000057844098 362598246 /nfs/dbraw/zinc/59/82/46/362598246.db2.gz IPAOHPOTVXBBSE-UHFFFAOYSA-N 1 0 257.381 2.354 50 30 CEEARO C=CCc1cc(C[N@@H+]2CCC(=O)NC[C@H]2C)ccc1OC ZINC000067604304 362913351 /nfs/dbraw/zinc/91/33/51/362913351.db2.gz HJFREICFHZQFTI-CYBMUJFWSA-N 1 0 288.391 2.134 50 30 CEEARO COC[C@]1(O)CC[N@H+](Cc2ccccc2C#N)CC1(C)C ZINC000091973965 180296829 /nfs/dbraw/zinc/29/68/29/180296829.db2.gz OHEAOLZTKPBQKZ-QGZVFWFLSA-N 1 0 288.391 2.168 50 30 CEEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)[C@@H](C)n1cccn1 ZINC000069372015 362962513 /nfs/dbraw/zinc/96/25/13/362962513.db2.gz IYADGOVPLUHCAC-CHWSQXEVSA-N 1 0 254.337 2.494 50 30 CEEARO Cc1cnn(CC[NH2+]CCCOc2ccc(C#N)cc2)c1 ZINC000069976030 363017662 /nfs/dbraw/zinc/01/76/62/363017662.db2.gz CJVBNCGXXASOEK-UHFFFAOYSA-N 1 0 284.363 2.122 50 30 CEEARO C[C@@H](O)[C@H]1CCCC[N@@H+]1CCOc1cccc(C#N)c1 ZINC000070003665 363018664 /nfs/dbraw/zinc/01/86/64/363018664.db2.gz IPZDBOGKWYCWNR-CZUORRHYSA-N 1 0 274.364 2.172 50 30 CEEARO COCCNC(NCc1cccs1)=[NH+]CC(C)(C)C ZINC000071804043 363115416 /nfs/dbraw/zinc/11/54/16/363115416.db2.gz SVYQYLNZFZFKFS-UHFFFAOYSA-N 1 0 283.441 2.476 50 30 CEEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1C ZINC000071924571 363120032 /nfs/dbraw/zinc/12/00/32/363120032.db2.gz UZYLGCWDBMXBRI-KBPBESRZSA-N 1 0 285.391 2.437 50 30 CEEARO Cc1ccccc1NC(=O)NCC#CC[NH+]1CCCC1 ZINC000075164698 363447330 /nfs/dbraw/zinc/44/73/30/363447330.db2.gz XBMJZUFAKBEWDG-UHFFFAOYSA-N 1 0 271.364 2.216 50 30 CEEARO COCCOC[C@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000075952215 363499931 /nfs/dbraw/zinc/49/99/31/363499931.db2.gz PLVDPQOPBGRIBQ-INIZCTEOSA-N 1 0 274.364 2.043 50 30 CEEARO CCCC[NH+](CC#C[C@@H](C)OCCO)CCCC ZINC000002310804 361231918 /nfs/dbraw/zinc/23/19/18/361231918.db2.gz PCXWEZNGAJWYBW-OAHLLOKOSA-N 1 0 255.402 2.289 50 30 CEEARO C=CC[C@H]([NH2+]CCCO)c1cccc(OC)c1OC ZINC000002593298 361242302 /nfs/dbraw/zinc/24/23/02/361242302.db2.gz GLOPDOLNLGPJIP-ZDUSSCGKSA-N 1 0 265.353 2.293 50 30 CEEARO Cc1ccc[n+](CC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000003131052 361264404 /nfs/dbraw/zinc/26/44/04/361264404.db2.gz JIGXVUIUEUDQBU-UHFFFAOYSA-N 1 0 271.296 2.382 50 30 CEEARO N#Cc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 ZINC000003136999 361264936 /nfs/dbraw/zinc/26/49/36/361264936.db2.gz LJCXYXKSCJFOMA-UHFFFAOYSA-N 1 0 257.700 2.382 50 30 CEEARO Cc1cc(C)nc(NC(=[NH2+])NC2CCCCCC2)n1 ZINC000013766153 361442370 /nfs/dbraw/zinc/44/23/70/361442370.db2.gz SPKFBWJTZDPACN-UHFFFAOYSA-N 1 0 261.373 2.352 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCCCO)cc1OC ZINC000015416622 361472693 /nfs/dbraw/zinc/47/26/93/361472693.db2.gz FNEBVNOODNHAJJ-UHFFFAOYSA-N 1 0 265.353 2.122 50 30 CEEARO C=C(C)/C(=C/C=C(\C(C)=O)C(=O)OCC)[NH+](C)C ZINC000016115597 361482825 /nfs/dbraw/zinc/48/28/25/361482825.db2.gz IGNOBICKNVXBJC-UQXQTEIVSA-N 1 0 251.326 2.087 50 30 CEEARO CC(C)[C@H](CCO)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000097096418 364447179 /nfs/dbraw/zinc/44/71/79/364447179.db2.gz MPWHEYPPNAZHFA-AWEZNQCLSA-N 1 0 250.317 2.194 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)[C@H]1CCCO1 ZINC000097111537 364455465 /nfs/dbraw/zinc/45/54/65/364455465.db2.gz MPDGKIXQPHIBTH-IUODEOHRSA-N 1 0 260.337 2.094 50 30 CEEARO Cc1nccc(N(CC[NH+](C)C)Cc2ccc(C#N)cc2)n1 ZINC000097227811 364480969 /nfs/dbraw/zinc/48/09/69/364480969.db2.gz FXIMTDXFVLWUNW-UHFFFAOYSA-N 1 0 295.390 2.225 50 30 CEEARO C[C@@H](CCC#N)C[N@H+](C)CC(C)(C)CN1CCOCC1 ZINC000585117323 367180751 /nfs/dbraw/zinc/18/07/51/367180751.db2.gz YLZTVHWGOMBOMO-HNNXBMFYSA-N 1 0 281.444 2.216 50 30 CEEARO Cc1n[nH]cc1C[N@@H+](C)Cc1ccc(C#CCCO)cc1 ZINC000215632290 370178594 /nfs/dbraw/zinc/17/85/94/370178594.db2.gz UQZQRJODEACXBE-UHFFFAOYSA-N 1 0 283.375 2.084 50 30 CEEARO C[C@@H]1CCC[C@H]([NH2+]CCC(=O)N(C)CCC#N)[C@H]1C ZINC000248549360 371209957 /nfs/dbraw/zinc/20/99/57/371209957.db2.gz HHVYUKXFFUNCPS-RDBSUJKOSA-N 1 0 265.401 2.163 50 30 CEEARO C=CCN1C(=O)CC[C@@H]1CC[NH2+]Cc1cccc(F)c1 ZINC000299796178 379142897 /nfs/dbraw/zinc/14/28/97/379142897.db2.gz LSCXFVFNPKUNLN-OAHLLOKOSA-N 1 0 276.355 2.482 50 30 CEEARO C[N@@H+]1CCC[C@H](CN2CCN(c3ccccc3C#N)CC2)C1 ZINC000299802221 379144284 /nfs/dbraw/zinc/14/42/84/379144284.db2.gz ZGASMPQDWUYPHX-INIZCTEOSA-N 1 0 298.434 2.022 50 30 CEEARO C#CC1(OC[C@H](O)C[NH+]2CCCCC2)CCCCC1 ZINC000016647450 394466537 /nfs/dbraw/zinc/46/65/37/394466537.db2.gz FWPORQDQGUVAKT-OAHLLOKOSA-N 1 0 265.397 2.186 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@@H](C)C(C)(C)C ZINC000045823177 400161119 /nfs/dbraw/zinc/16/11/19/400161119.db2.gz JMSRYBDPVXSGFC-WFASDCNBSA-N 1 0 267.417 2.407 50 30 CEEARO C#CCNC(=O)C[N@H+](Cc1sccc1C)C(C)C ZINC000049001554 400219629 /nfs/dbraw/zinc/21/96/29/400219629.db2.gz BWAXXZFRNMMIEF-UHFFFAOYSA-N 1 0 264.394 2.016 50 30 CEEARO N#Cc1ccc(OCCOCC[NH+]2CCCCC2)cc1 ZINC000004842728 170028720 /nfs/dbraw/zinc/02/87/20/170028720.db2.gz BMDMNHJTQFUOJX-UHFFFAOYSA-N 1 0 274.364 2.440 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1ccc(C)s1 ZINC000036101055 172440200 /nfs/dbraw/zinc/44/02/00/172440200.db2.gz RSGBPRDKGQRJKI-AWEZNQCLSA-N 1 0 299.436 2.068 50 30 CEEARO C[N@@H+](Cc1ccc(C#CCO)s1)C[C@@H]1CCCCO1 ZINC000043678112 175089087 /nfs/dbraw/zinc/08/90/87/175089087.db2.gz KGYXSQGVRIZEOK-ZDUSSCGKSA-N 1 0 279.405 2.093 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1cccc(C#N)c1 ZINC000046858354 175399767 /nfs/dbraw/zinc/39/97/67/175399767.db2.gz QXYBEZSCMKGHOQ-CYBMUJFWSA-N 1 0 271.364 2.162 50 30 CEEARO Cc1cnn(C[C@@H](C)[NH2+]CCOc2ccc(C#N)cc2)c1 ZINC000069534818 175838281 /nfs/dbraw/zinc/83/82/81/175838281.db2.gz PPWRKNZHRHNYSR-CQSZACIVSA-N 1 0 284.363 2.120 50 30 CEEARO Cc1n[nH]c(C)c1-c1cc(C2CC[NH2+]CC2)c(C#N)c(N)n1 ZINC000071751302 176260176 /nfs/dbraw/zinc/26/01/76/176260176.db2.gz OYBHVOWXYKBNKQ-UHFFFAOYSA-N 1 0 296.378 2.009 50 30 CEEARO N#Cc1cccc(OCC[N@@H+]2CCC[C@H]2Cn2cccn2)c1 ZINC000071875714 176285654 /nfs/dbraw/zinc/28/56/54/176285654.db2.gz VKIAVMKJVPUTLN-INIZCTEOSA-N 1 0 296.374 2.298 50 30 CEEARO CC(C)[NH+](CC#CCNC(=O)c1ccco1)C(C)C ZINC000075164482 176670206 /nfs/dbraw/zinc/67/02/06/176670206.db2.gz VPWPPTWVLQZWEP-UHFFFAOYSA-N 1 0 262.353 2.132 50 30 CEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1 ZINC000368085319 267145603 /nfs/dbraw/zinc/14/56/03/267145603.db2.gz ZKWJLAOXAKTZNN-PEZBUJJGSA-N 1 0 281.360 2.393 50 30 CEEARO C[NH+](C)CCCCCCCCCCNC(=O)/C=N\O ZINC000004756452 276783391 /nfs/dbraw/zinc/78/33/91/276783391.db2.gz OJFDTOXIHKVGRT-SSZFMOIBSA-N 1 0 271.405 2.245 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)c2scnc2C)CC1 ZINC000051099906 518603328 /nfs/dbraw/zinc/60/33/28/518603328.db2.gz ZOABRQBNDUXKFJ-UHFFFAOYSA-N 1 0 279.409 2.222 50 30 CEEARO CC(C)C[C@H](C)[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000106048875 528468167 /nfs/dbraw/zinc/46/81/67/528468167.db2.gz BBGMDSRKTBSMAP-SWLSCSKDSA-N 1 0 265.401 2.161 50 30 CEEARO CC[NH+]1CCN([C@@H](C)CNc2ccc(F)cc2C#N)CC1 ZINC000096453476 529150890 /nfs/dbraw/zinc/15/08/90/529150890.db2.gz LQWJCQAHFAIEIU-ZDUSSCGKSA-N 1 0 290.386 2.135 50 30 CEEARO C#CCCC1(CCC(=O)NCC[NH+]2CCCCCC2)N=N1 ZINC000952883034 815077112 /nfs/dbraw/zinc/07/71/12/815077112.db2.gz TWIKYFOSZMAGML-UHFFFAOYSA-N 1 0 290.411 2.334 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2ccoc2)CC1 ZINC000952991694 815091620 /nfs/dbraw/zinc/09/16/20/815091620.db2.gz RKKGKMSJOWIREB-UHFFFAOYSA-N 1 0 274.364 2.135 50 30 CEEARO C[C@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C1CCCC1 ZINC000952994282 815092501 /nfs/dbraw/zinc/09/25/01/815092501.db2.gz OHBCCYTYIXPNII-ZDUSSCGKSA-N 1 0 270.380 2.406 50 30 CEEARO C=C(C)C[C@H](C)C(=O)N1C[C@@]2(C)C[NH+](C)C[C@]2(C)C1 ZINC000585128488 813694494 /nfs/dbraw/zinc/69/44/94/813694494.db2.gz CFYWECFQODCXJY-NUEKZKHPSA-N 1 0 264.413 2.389 50 30 CEEARO C[C@@]1([N+](=O)Cc2cccc([N+](=O)[O-])c2)CCCCC1=O ZINC000001791326 230367045 /nfs/dbraw/zinc/36/70/45/230367045.db2.gz VUWKGVPGBUHKIL-MKRLJBPISA-N 1 0 276.292 2.426 50 30 CEEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccn1C)[C@@H](C)CC ZINC000036098149 361827947 /nfs/dbraw/zinc/82/79/47/361827947.db2.gz BWAGSVSBRHPPKO-HOCLYGCPSA-N 1 0 280.412 2.189 50 30 CEEARO C=CCN1CC[C@@H]([NH+]2CCC(C)CC2)CCC1=O ZINC000299774920 539165522 /nfs/dbraw/zinc/16/55/22/539165522.db2.gz JCJSLVRNOIWKII-AWEZNQCLSA-N 1 0 250.386 2.285 50 30 CEEARO C#CCOc1cc(F)ccc1NC(=O)C[NH+](CC)CC ZINC000076088048 343879679 /nfs/dbraw/zinc/87/96/79/343879679.db2.gz LRZCSVHLSBEANP-UHFFFAOYSA-N 1 0 278.327 2.118 50 30 CEEARO CN(C)C(=[NH+]C[C@H]1C[C@]12CCc1ccccc12)N(C)C ZINC000087001525 344102548 /nfs/dbraw/zinc/10/25/48/344102548.db2.gz JEYRKNARBSVGTB-RHSMWYFYSA-N 1 0 271.408 2.370 50 30 CEEARO C[NH+]=C(NC[C@@H](C)COc1ccccc1OC)NC1CC1 ZINC000179146389 344504413 /nfs/dbraw/zinc/50/44/13/344504413.db2.gz WIUZMXKCUNBQJC-GFCCVEGCSA-N 1 0 291.395 2.038 50 30 CEEARO C#CCN(Cc1ccc(F)cc1)C(=O)[C@H]([NH3+])c1ccccc1 ZINC000195554195 344521605 /nfs/dbraw/zinc/52/16/05/344521605.db2.gz GWBAXKYABGGSEK-QGZVFWFLSA-N 1 0 296.345 2.488 50 30 CEEARO N#Cc1c2c(sc1NC(=O)Nc1cccnc1)C[NH2+]CC2 ZINC000050076296 362399550 /nfs/dbraw/zinc/39/95/50/362399550.db2.gz BPYXXTDRNFDUGN-UHFFFAOYSA-N 1 0 299.359 2.304 50 30 CEEARO C[C@@H]1CCC[C@]1(C#N)NC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000253369629 344644599 /nfs/dbraw/zinc/64/45/99/344644599.db2.gz FWAZMCJEQQEGFK-IVMMDQJWSA-N 1 0 275.396 2.059 50 30 CEEARO SCC[NH+]1CCN(c2ccc3ccccc3n2)CC1 ZINC000601008687 346730792 /nfs/dbraw/zinc/73/07/92/346730792.db2.gz OKAOAZGDEGYPGB-UHFFFAOYSA-N 1 0 273.405 2.287 50 30 CEEARO C=CCn1cc(CN2CCN(c3cc[nH+]cc3)CC2)c(C)n1 ZINC000065526746 362831024 /nfs/dbraw/zinc/83/10/24/362831024.db2.gz GOIZLZAGSJYUQX-UHFFFAOYSA-N 1 0 297.406 2.095 50 30 CEEARO COc1cc(C#N)ccc1O[C@@]12CC[N@H+](C1)CCC2 ZINC000067654869 362914700 /nfs/dbraw/zinc/91/47/00/362914700.db2.gz ZMIVTQBBHWDTRU-HNNXBMFYSA-N 1 0 258.321 2.184 50 30 CEEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)/C=C\c2ccc(C#N)cc2)C1 ZINC000106159814 186104176 /nfs/dbraw/zinc/10/41/76/186104176.db2.gz SQOYYYHWGZVKLO-QWPQOLDESA-N 1 0 297.402 2.418 50 30 CEEARO CC[C@H](C)[N@H+](C)CCNC(=O)Nc1cccc(C#N)c1 ZINC000069394523 362964359 /nfs/dbraw/zinc/96/43/59/362964359.db2.gz MKOUCIYADNFYNE-LBPRGKRZSA-N 1 0 274.368 2.410 50 30 CEEARO FC(F)n1ccnc1CCNC(=[NH+]C1CC1)N1CCCC1 ZINC000069897334 363012308 /nfs/dbraw/zinc/01/23/08/363012308.db2.gz ANECYVCAWFQWCP-UHFFFAOYSA-N 1 0 297.353 2.025 50 30 CEEARO CC[NH+]=C(NCCc1nc(C)no1)NC1CCC(C)CC1 ZINC000073632074 363235781 /nfs/dbraw/zinc/23/57/81/363235781.db2.gz BBFQMIHSVTULGY-UHFFFAOYSA-N 1 0 293.415 2.054 50 30 CEEARO CC(C)[NH+](CC#CCNC(=O)c1cccc(C#N)c1)C(C)C ZINC000075164502 363447401 /nfs/dbraw/zinc/44/74/01/363447401.db2.gz SYWQCUSUGHYQOD-UHFFFAOYSA-N 1 0 297.402 2.410 50 30 CEEARO C[C@@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@H]1[NH+](C)C ZINC000084714252 540128609 /nfs/dbraw/zinc/12/86/09/540128609.db2.gz WMTXUCCGLAOENM-CZUORRHYSA-N 1 0 299.418 2.244 50 30 CEEARO N#Cc1ccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000025337830 283187337 /nfs/dbraw/zinc/18/73/37/283187337.db2.gz JSCGTEDFBVZQGY-CQSZACIVSA-N 1 0 288.314 2.004 50 30 CEEARO C#CC1(OC[C@@H](O)C[NH2+]C2CCCC2)CCCCC1 ZINC000011027254 361355161 /nfs/dbraw/zinc/35/51/61/361355161.db2.gz HZDZNKQAGRKKLP-HNNXBMFYSA-N 1 0 265.397 2.232 50 30 CEEARO CC#CC(=O)N1CCC[C@@H]([N@H+](C)Cc2ccccc2)C1 ZINC000012297767 361378073 /nfs/dbraw/zinc/37/80/73/361378073.db2.gz NFZKPDKLOYJVPP-MRXNPFEDSA-N 1 0 270.376 2.133 50 30 CEEARO CC[C@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCCC2)C1 ZINC000030142977 361695282 /nfs/dbraw/zinc/69/52/82/361695282.db2.gz GDNJZZSGLNLXKV-AWEZNQCLSA-N 1 0 277.412 2.451 50 30 CEEARO CC[NH+](CC)[C@@H](C)CNC(=O)Nc1ccc(C#N)cc1 ZINC000031099319 361708310 /nfs/dbraw/zinc/70/83/10/361708310.db2.gz LYALSKYNGWZKAI-LBPRGKRZSA-N 1 0 274.368 2.410 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3nc(C)oc3c2)CC1 ZINC000084290311 363807006 /nfs/dbraw/zinc/80/70/06/363807006.db2.gz BERVLWCRVQYMPI-UHFFFAOYSA-N 1 0 297.358 2.420 50 30 CEEARO C=CC[C@@]1(CO)CCC[N@H+](CC(=O)NC2CCCCC2)C1 ZINC000091550979 364071502 /nfs/dbraw/zinc/07/15/02/364071502.db2.gz LLLQGVJKLPUPSK-QGZVFWFLSA-N 1 0 294.439 2.086 50 30 CEEARO N#Cc1ccc(C[N@H+]2CCC[C@@H](CCC(N)=O)C2)cc1 ZINC000170738693 367402903 /nfs/dbraw/zinc/40/29/03/367402903.db2.gz YEVAYPIGLCJTLF-AWEZNQCLSA-N 1 0 271.364 2.036 50 30 CEEARO CCC[C@@H]1CCN(C(NCCc2cccnc2)=[NH+]C)C1 ZINC000195534120 370138663 /nfs/dbraw/zinc/13/86/63/370138663.db2.gz RMFUGONNXBLKSX-OAHLLOKOSA-N 1 0 274.412 2.322 50 30 CEEARO C=CCNC(=O)CC[N@@H+](C)Cc1cc(-c2ccccc2)n[nH]1 ZINC000244719040 131084047 /nfs/dbraw/zinc/08/40/47/131084047.db2.gz LVUXNEYSVPPUCF-UHFFFAOYSA-N 1 0 298.390 2.201 50 30 CEEARO CC1CC[NH+](CC(=O)NC2(C#N)CCCCCC2)CC1 ZINC000022842003 394475202 /nfs/dbraw/zinc/47/52/02/394475202.db2.gz FMEOUOJAPFGONQ-UHFFFAOYSA-N 1 0 277.412 2.451 50 30 CEEARO Cc1ccc(NC(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-] ZINC000003152757 169860688 /nfs/dbraw/zinc/86/06/88/169860688.db2.gz JMEJHZUGYKWJTH-UHFFFAOYSA-O 1 0 286.311 2.138 50 30 CEEARO C[n+]1cccc(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)c1 ZINC000004566894 169984232 /nfs/dbraw/zinc/98/42/32/169984232.db2.gz VSCQMRZZJMLIAN-FPLPWBNLSA-N 1 0 269.280 2.315 50 30 CEEARO C=CCN(CC=C)C(=S)NCCC[NH+](CC)CC ZINC000005597863 170117796 /nfs/dbraw/zinc/11/77/96/170117796.db2.gz VDQDQBBAXSMDJM-UHFFFAOYSA-N 1 0 269.458 2.267 50 30 CEEARO C=CCOc1c(Cl)cc(C[NH2+]C[C@H](C)O)cc1OC ZINC000006454839 170202505 /nfs/dbraw/zinc/20/25/05/170202505.db2.gz QZCKEZIYMIKTNY-JTQLQIEISA-N 1 0 285.771 2.384 50 30 CEEARO C[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(C#N)cc2)C1 ZINC000009996410 170393704 /nfs/dbraw/zinc/39/37/04/170393704.db2.gz FCWNEZMAICYRFQ-GFCCVEGCSA-N 1 0 257.337 2.229 50 30 CEEARO CCOc1ccc(C(=O)C[n+]2ccccc2)cc1[N+](=O)[O-] ZINC000018191529 170746635 /nfs/dbraw/zinc/74/66/35/170746635.db2.gz UVODAGWJLYATNK-UHFFFAOYSA-N 1 0 287.295 2.164 50 30 CEEARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(C#N)cc1 ZINC000040534268 174319142 /nfs/dbraw/zinc/31/91/42/174319142.db2.gz CAJLYVWTKYYZGW-ZDUSSCGKSA-N 1 0 271.364 2.162 50 30 CEEARO COC(=O)CC[N@H+](Cc1cc(C#N)ccc1F)C(C)C ZINC000071904920 176295609 /nfs/dbraw/zinc/29/56/09/176295609.db2.gz AHWVZATVYDQZFP-UHFFFAOYSA-N 1 0 278.327 2.471 50 30 CEEARO C[C@@H]1C[N@H+](C)CC[C@@H]1N(C)C(=O)Nc1cccc(C#N)c1 ZINC000072305997 176365870 /nfs/dbraw/zinc/36/58/70/176365870.db2.gz YSWLVPDBMYEOGI-DOMZBBRYSA-N 1 0 286.379 2.362 50 30 CEEARO CN(C)OC(=O)c1ccc(-c2c[n+]3ccccc3n2C)cc1 ZINC000000387491 260000206 /nfs/dbraw/zinc/00/02/06/260000206.db2.gz QWBQOEXEKWYMBA-UHFFFAOYSA-N 1 0 296.350 2.064 50 30 CEEARO CC(C)Cc1nc(N2CC[NH2+]CC2)c(C#N)c2c1CCC2 ZINC000000554585 275603715 /nfs/dbraw/zinc/60/37/15/275603715.db2.gz ZKJFMFJFPJNZKJ-UHFFFAOYSA-N 1 0 284.407 2.050 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)[C@@H]1CCCOC1 ZINC000390833737 328973689 /nfs/dbraw/zinc/97/36/89/328973689.db2.gz MCRBJJWIGHGDAU-UKRRQHHQSA-N 1 0 274.364 2.342 50 30 CEEARO C=CCNC(=O)C[NH2+][C@H](C)c1cc(C)c(F)c(C)c1 ZINC000195550009 336055858 /nfs/dbraw/zinc/05/58/58/336055858.db2.gz BVEWELGZQXRVAQ-GFCCVEGCSA-N 1 0 264.344 2.395 50 30 CEEARO CCOCCC1(CNC(=[NH2+])N2CCCCC2)CCC1 ZINC000097016383 528611907 /nfs/dbraw/zinc/61/19/07/528611907.db2.gz OIORVVLYODIGMX-UHFFFAOYSA-N 1 0 267.417 2.384 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@H]1CCOC(C)(C)C1 ZINC000023159509 624760826 /nfs/dbraw/zinc/76/08/26/624760826.db2.gz GXZSCGHTOJLCDW-KBPBESRZSA-N 1 0 280.412 2.101 50 30 CEEARO CCC/[NH+]=C(/NCc1cn2ccsc2n1)N1CCCC1 ZINC000095405073 632209005 /nfs/dbraw/zinc/20/90/05/632209005.db2.gz YNTKTWVAEKBAJL-UHFFFAOYSA-N 1 0 291.424 2.347 50 30 CEEARO COCC[NH+]=C(NCCSC)N[C@@H](C)c1ccc(C)o1 ZINC000095962616 632350714 /nfs/dbraw/zinc/35/07/14/632350714.db2.gz UEDJLPGTGWBUCD-LBPRGKRZSA-N 1 0 299.440 2.194 50 30 CEEARO C[C@H]1CCCN(C(=[NH2+])NCc2cccc(C#N)c2)C1 ZINC000097001262 632448184 /nfs/dbraw/zinc/44/81/84/632448184.db2.gz ZWDSRXMCQCMSKY-LBPRGKRZSA-N 1 0 256.353 2.105 50 30 CEEARO C#CCCC1(CCC(=O)NCC23CCC[NH+]2CCC3)N=N1 ZINC000952879199 815073929 /nfs/dbraw/zinc/07/39/29/815073929.db2.gz BMXILEAZKFKJKX-UHFFFAOYSA-N 1 0 288.395 2.087 50 30 CEEARO C#CCCC1(CCC(=O)NCCC2CC[NH+](C)CC2)N=N1 ZINC000952883044 815076698 /nfs/dbraw/zinc/07/66/98/815076698.db2.gz PVXZVYQOVNGBBP-UHFFFAOYSA-N 1 0 290.411 2.190 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2cncc(C)c2)CC1 ZINC000822523061 810585094 /nfs/dbraw/zinc/58/50/94/810585094.db2.gz OQMJIDBZNAYZNH-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2ccncc2C)CC1 ZINC000822523044 810585682 /nfs/dbraw/zinc/58/56/82/810585682.db2.gz NBRLTYCLENKITD-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO COc1ccc(C[C@@H](C)C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000095976102 185050682 /nfs/dbraw/zinc/05/06/82/185050682.db2.gz MGNICCFWITUGLF-CYBMUJFWSA-N 1 0 277.412 2.353 50 30 CEEARO C#CC[N@@H+](C)[C@@H](CO)c1cccc(Br)c1 ZINC000095980928 185052751 /nfs/dbraw/zinc/05/27/51/185052751.db2.gz GVBTXJKVQRANTL-LBPRGKRZSA-N 1 0 268.154 2.048 50 30 CEEARO C[NH+]=C(NCC[C@H](C)OC)N[C@H](C)c1ccccc1 ZINC000065502975 343698863 /nfs/dbraw/zinc/69/88/63/343698863.db2.gz YYENDZAKLKQGFZ-QWHCGFSZSA-N 1 0 263.385 2.338 50 30 CEEARO CC[NH+]=C(NC[C@H](c1ccco1)N1CCCC1)NC1CC1 ZINC000075583461 343857897 /nfs/dbraw/zinc/85/78/97/343857897.db2.gz FVEPHENRLWSJFK-CQSZACIVSA-N 1 0 290.411 2.134 50 30 CEEARO C=CCOC[C@H](O)C[N@H+](Cc1cccn1C)[C@@H](C)CC ZINC000169681589 344481907 /nfs/dbraw/zinc/48/19/07/344481907.db2.gz BWAGSVSBRHPPKO-GOEBONIOSA-N 1 0 280.412 2.189 50 30 CEEARO C=CCNC(=[NH+]CC)N1CCC[C@H](C(F)(F)F)C1 ZINC000172276135 344496237 /nfs/dbraw/zinc/49/62/37/344496237.db2.gz YAJOADQTHKZPPC-JTQLQIEISA-N 1 0 263.307 2.412 50 30 CEEARO CCO[C@H]1C[C@](O)(C[NH2+]Cc2ccc(C#N)cc2)C1(C)C ZINC000188904896 344511214 /nfs/dbraw/zinc/51/12/14/344511214.db2.gz VTEATYAKAIZQEQ-RDJZCZTQSA-N 1 0 288.391 2.214 50 30 CEEARO C[N@@H+]1CC[C@@H]2CCN(Cc3cc(F)ccc3C#N)[C@H]2C1 ZINC000241720817 344609499 /nfs/dbraw/zinc/60/94/99/344609499.db2.gz QSMONDUQGFNHNU-WBMJQRKESA-N 1 0 273.355 2.223 50 30 CEEARO C[C@H](c1cccc(-c2ncc(C#N)c(N)n2)c1)[NH+](C)C ZINC000065452522 362824123 /nfs/dbraw/zinc/82/41/23/362824123.db2.gz GMKYQLYLDVMGJR-SNVBAGLBSA-N 1 0 267.336 2.220 50 30 CEEARO CC(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2cccc(C#N)c2)C1 ZINC000091645867 180214881 /nfs/dbraw/zinc/21/48/81/180214881.db2.gz ILERRIAVSQOXPJ-DLBZAZTESA-N 1 0 283.375 2.001 50 30 CEEARO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCC[C@H](SCC)C1 ZINC000106851306 186141754 /nfs/dbraw/zinc/14/17/54/186141754.db2.gz RIQBLBMEUQTHTB-OLZOCXBDSA-N 1 0 270.442 2.285 50 30 CEEARO CC[NH+]=C(NCc1cn2c(n1)CCCC2)N[C@@H](C)CC ZINC000069617301 362985425 /nfs/dbraw/zinc/98/54/25/362985425.db2.gz HMIWCHMSSZZWHQ-LBPRGKRZSA-N 1 0 277.416 2.073 50 30 CEEARO C[NH+]=C(NCc1csc(C)n1)NC1CCCC1 ZINC000072271944 363123947 /nfs/dbraw/zinc/12/39/47/363123947.db2.gz SLWDBZNXGHAYCX-UHFFFAOYSA-N 1 0 252.387 2.059 50 30 CEEARO CC(C)CC(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164431 363447196 /nfs/dbraw/zinc/44/71/96/363447196.db2.gz AKRKSJOXNUNDSB-UHFFFAOYSA-N 1 0 252.402 2.271 50 30 CEEARO CC(C)c1nccn1CCCNC(=O)c1cc(C#N)cn1C ZINC000670449807 540415355 /nfs/dbraw/zinc/41/53/55/540415355.db2.gz ZSBJWDFGVGMTBK-UHFFFAOYSA-N 1 0 299.378 2.037 50 30 CEEARO C[NH+](C)CCNc1oc(-c2ccccc2F)nc1C#N ZINC000000468344 361178388 /nfs/dbraw/zinc/17/83/88/361178388.db2.gz BWVSSYJSDZPFRK-UHFFFAOYSA-N 1 0 274.299 2.326 50 30 aggregator CEEARO O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000003219032 361267789 /nfs/dbraw/zinc/26/77/89/361267789.db2.gz FYIPNJMDLPBTAZ-UHFFFAOYSA-N 1 0 277.280 2.229 50 30 CEEARO CC#CC[N+](C)(CC#CC)CC(=O)c1ccccc1 ZINC000004349149 361313717 /nfs/dbraw/zinc/31/37/17/361313717.db2.gz YSYRZCSMPHLNBR-UHFFFAOYSA-N 1 0 254.353 2.363 50 30 CEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(C)c2)n1 ZINC000017162346 361505132 /nfs/dbraw/zinc/50/51/32/361505132.db2.gz JOBVYTPEDVINIO-UHFFFAOYSA-N 1 0 285.351 2.089 50 30 CEEARO CS[C@@H]1CCC[C@H]1[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000195531580 370138672 /nfs/dbraw/zinc/13/86/72/370138672.db2.gz MWNKWMVCJRBUBM-NFAWXSAZSA-N 1 0 295.452 2.011 50 30 CEEARO C#CCC[N@@H+]1C[C@H](C(=O)NCCCC)CC[C@H]1C ZINC000225478090 370298232 /nfs/dbraw/zinc/29/82/32/370298232.db2.gz ZACHGCOGAZWUSQ-ZIAGYGMSSA-N 1 0 250.386 2.027 50 30 CEEARO CN(C)C=[NH+]c1nc2ccccc2nc1N1CCCC1 ZINC000254792282 371540143 /nfs/dbraw/zinc/54/01/43/371540143.db2.gz OSWOGUAWTJWKCY-UHFFFAOYSA-N 1 0 269.352 2.451 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)c2cccc(F)c2)CC1 ZINC000096182328 256795158 /nfs/dbraw/zinc/79/51/58/256795158.db2.gz YMDJZYNKJCSFMN-UHFFFAOYSA-N 1 0 262.328 2.206 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)C1CCOCC1 ZINC000096492051 533399357 /nfs/dbraw/zinc/39/93/57/533399357.db2.gz KSUIFAVQVXNHCT-CYBMUJFWSA-N 1 0 274.364 2.342 50 30 CEEARO CCCCc1ccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000038822957 394499010 /nfs/dbraw/zinc/49/90/10/394499010.db2.gz RPQISHAKXNTWLK-UHFFFAOYSA-N 1 0 299.378 2.479 50 30 CEEARO CCC[N@H+](CC(=O)NCCC#N)[C@H]1CCc2ccccc2C1 ZINC000058173057 394564568 /nfs/dbraw/zinc/56/45/68/394564568.db2.gz WOMFCJCZWVOKLN-KRWDZBQOSA-N 1 0 299.418 2.286 50 30 CEEARO Cc1ccc(C#N)c(-c2cccc3c2O[C@H](C[NH3+])C3)n1 ZINC000067446922 394580087 /nfs/dbraw/zinc/58/00/87/394580087.db2.gz OCAUMERKFPFQRX-ZDUSSCGKSA-N 1 0 265.316 2.191 50 30 CEEARO CC(C)(C)c1nc(NC(N)=[NH2+])sc1Br ZINC000019834563 400106738 /nfs/dbraw/zinc/10/67/38/400106738.db2.gz MSFVDANODNVXIY-UHFFFAOYSA-N 1 0 277.191 2.108 50 30 CEEARO C[C@H](C(=O)c1ccc(Cl)cc1)[n+]1cccc(C(N)=O)c1 ZINC000001955971 169765010 /nfs/dbraw/zinc/76/50/10/169765010.db2.gz PCTIAOQKXUKGCY-SNVBAGLBSA-O 1 0 289.742 2.170 50 30 CEEARO Cc1cc(C)nc(N=NC2CC[NH+](C(C)C)CC2)n1 ZINC000005416062 170096417 /nfs/dbraw/zinc/09/64/17/170096417.db2.gz PJEGCLLELIIOGO-UHFFFAOYSA-N 1 0 261.373 2.366 50 30 CEEARO CC(C)(C)[NH2+]C[C@@H](O)Cn1cc(/C=N\O)c2ccccc21 ZINC000005520994 170107751 /nfs/dbraw/zinc/10/77/51/170107751.db2.gz GERSSVKYLBZKLW-KURMNSRBSA-N 1 0 289.379 2.198 50 30 CEEARO O=c1cc(/[NH+]=C2\CCCN2)ccn1-c1ccccc1 ZINC000006341550 170194023 /nfs/dbraw/zinc/19/40/23/170194023.db2.gz ZBYPTRKRDAVOOY-UHFFFAOYSA-N 1 0 253.305 2.251 50 30 CEEARO Cc1ccc(S(=O)(=O)OC[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000078635856 177362541 /nfs/dbraw/zinc/36/25/41/177362541.db2.gz IQWGLLLVVPGCEI-ZDUSSCGKSA-N 1 0 283.393 2.042 50 30 CEEARO C=CC[N@@H+](CC(=O)NC1CCOCC1)CC1CCCCC1 ZINC000069860022 260296112 /nfs/dbraw/zinc/29/61/12/260296112.db2.gz JHZVERCTJPGTOR-UHFFFAOYSA-N 1 0 294.439 2.350 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[NH+](C[C@H](C)O)C[C@H](C)O)CC1 ZINC000004021739 276868023 /nfs/dbraw/zinc/86/80/23/276868023.db2.gz CFRBNFMJILMTSX-OFQRWUPVSA-N 1 0 267.413 2.353 50 30 CEEARO C[C@@H]([NH2+]CC1(C)OCCCO1)c1ccc(C#N)cc1 ZINC000190656037 278340239 /nfs/dbraw/zinc/34/02/39/278340239.db2.gz CMDUKJKDUBHRBY-GFCCVEGCSA-N 1 0 260.337 2.362 50 30 CEEARO N#CCNC(=O)C[NH2+][C@H]1CCCC[C@@H]1Cc1ccccc1 ZINC000097099894 329526684 /nfs/dbraw/zinc/52/66/84/329526684.db2.gz COROMMKSYNINAB-CVEARBPZSA-N 1 0 285.391 2.017 50 30 CEEARO C=CC[N@H+]1CCCN(Cc2ccc(OC)cc2)CC1 ZINC000055504531 518858722 /nfs/dbraw/zinc/85/87/22/518858722.db2.gz ZAERVTPAPIAAHF-UHFFFAOYSA-N 1 0 260.381 2.389 50 30 CEEARO C=CCn1cc(CN2CCC[N@@H+]3CCC[C@H]3C2)c(C)n1 ZINC000067650416 519278931 /nfs/dbraw/zinc/27/89/31/519278931.db2.gz KDNWKBASXMRYPY-INIZCTEOSA-N 1 0 274.412 2.048 50 30 CEEARO C[C@H](C#N)NC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000253429124 525921402 /nfs/dbraw/zinc/92/14/02/525921402.db2.gz QJVLCFXSDFAUOO-QGPMSJSTSA-N 1 0 297.402 2.317 50 30 CEEARO C=CCn1ncc(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)c1C ZINC000820505229 810554003 /nfs/dbraw/zinc/55/40/03/810554003.db2.gz CHJOZUCNASLCHR-CQSZACIVSA-N 1 0 285.395 2.480 50 30 CEEARO C#C[C@@H](CCC)N[C@@]1(C[NH3+])CSCCC1(C)C ZINC000229949432 816665570 /nfs/dbraw/zinc/66/55/70/816665570.db2.gz KKZOBATVABBYMW-JSGCOSHPSA-N 1 0 254.443 2.239 50 30 CEEARO C#C[C@H](CCC)N[C@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952158 816667780 /nfs/dbraw/zinc/66/77/80/816667780.db2.gz BSKPVRKHAHWENJ-DOMZBBRYSA-N 1 0 252.402 2.053 50 30 CEEARO C[C@@H]([NH2+]Cc1cc(F)c(C#N)c(F)c1)[C@@H]1CCCO1 ZINC000685943454 539306764 /nfs/dbraw/zinc/30/67/64/539306764.db2.gz PPCKEBYKUOSGNP-OTYXRUKQSA-N 1 0 266.291 2.494 50 30 CEEARO C[C@@H](Cn1cccn1)[NH2+]Cc1cc(C#N)ccc1F ZINC000047944447 362233172 /nfs/dbraw/zinc/23/31/72/362233172.db2.gz FIPRKGRLYGXQRS-NSHDSACASA-N 1 0 258.300 2.072 50 30 CEEARO C[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000078897793 343966482 /nfs/dbraw/zinc/96/64/82/343966482.db2.gz YZMRWUDRMPBXKJ-CXAGYDPISA-N 1 0 297.402 2.295 50 30 CEEARO C[C@@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)[C@H]1CO ZINC000110699821 344269741 /nfs/dbraw/zinc/26/97/41/344269741.db2.gz CIKLBJUQHVYKDH-ABAIWWIYSA-N 1 0 262.328 2.290 50 30 CEEARO CC(C)C[NH+]=C(NCc1nc(C2CC2)no1)N[C@@H]1C[C@H]1C ZINC000170596057 344485255 /nfs/dbraw/zinc/48/52/55/344485255.db2.gz ZUBKIJNDHHSNAA-ZYHUDNBSSA-N 1 0 291.399 2.047 50 30 CEEARO Cc1nnc2n1CC[C@H]([N@H+](C)Cc1cccc(C#N)c1)CC2 ZINC000409421256 344888035 /nfs/dbraw/zinc/88/80/35/344888035.db2.gz RQXWKTCNDDDGSW-MRXNPFEDSA-N 1 0 295.390 2.295 50 30 CEEARO Cc1c[nH+]c(C)n1[C@H]1CCN(C(=O)c2cccc(C#N)c2)C1 ZINC000409421085 344888202 /nfs/dbraw/zinc/88/82/02/344888202.db2.gz GFPFDLILKQVZFQ-INIZCTEOSA-N 1 0 294.358 2.459 50 30 CEEARO CC[N@H+](CCNC(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000060361473 362659287 /nfs/dbraw/zinc/65/92/87/362659287.db2.gz DCTBNUYALFGHNM-UHFFFAOYSA-N 1 0 272.352 2.164 50 30 CEEARO Cn1cc([C@H]2OCC[C@H]2C[NH2+]CC(C)(C)CCC#N)cn1 ZINC000084325859 539504335 /nfs/dbraw/zinc/50/43/35/539504335.db2.gz FSAZWMFHTPYIRR-ZFWWWQNUSA-N 1 0 290.411 2.417 50 30 CEEARO C[N@H+](CC#CCNC(=O)NC(C)(C)C)Cc1ccccc1 ZINC000085470637 179076564 /nfs/dbraw/zinc/07/65/64/179076564.db2.gz KIAOWDWHFLCICQ-UHFFFAOYSA-N 1 0 287.407 2.220 50 30 CEEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)[C@@H](C)n1cccn1 ZINC000069372090 362963171 /nfs/dbraw/zinc/96/31/71/362963171.db2.gz KZZSZILPBQBAAQ-CHWSQXEVSA-N 1 0 254.337 2.494 50 30 CEEARO CCCC[NH+]=C(NCCCOC)NCc1ccc(C)nc1 ZINC000069772914 362998262 /nfs/dbraw/zinc/99/82/62/362998262.db2.gz RGWSZVFEMXDFOV-UHFFFAOYSA-N 1 0 292.427 2.262 50 30 CEEARO C[NH+]=C(NCc1cnc(C)s1)NCc1ccccc1 ZINC000071804082 363114744 /nfs/dbraw/zinc/11/47/44/363114744.db2.gz DQAHGLCSWLSXQG-UHFFFAOYSA-N 1 0 274.393 2.317 50 30 CEEARO NC(=O)[C@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(Cl)cc1 ZINC000131121226 283347812 /nfs/dbraw/zinc/34/78/12/283347812.db2.gz UZLGFTDAZJKUTD-LSDHHAIUSA-N 1 0 290.794 2.325 50 30 CEEARO C[NH+](C)CCO/N=C(\c1ccccc1)c1ccncc1 ZINC000001955014 361225355 /nfs/dbraw/zinc/22/53/55/361225355.db2.gz BCLYCNBLHOBEAT-FBMGVBCBSA-N 1 0 269.348 2.412 50 30 CEEARO CCCCc1ccc(NC(=O)C[n+]2ccn(C)c2)cc1 ZINC000002519825 361237758 /nfs/dbraw/zinc/23/77/58/361237758.db2.gz RTLGSKXZBDMSAT-UHFFFAOYSA-O 1 0 272.372 2.294 50 30 CEEARO CSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N ZINC000003201686 361268514 /nfs/dbraw/zinc/26/85/14/361268514.db2.gz ZGEMYBUIKZJSRN-UHFFFAOYSA-N 1 0 284.364 2.154 50 30 CEEARO C#C[C@](C)(CC)OC[C@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000012421393 361384309 /nfs/dbraw/zinc/38/43/09/361384309.db2.gz MQWLVIZKUISFFO-QKPAOTATSA-N 1 0 267.413 2.144 50 30 CEEARO N#Cc1ccc(C(=O)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000012974080 361412683 /nfs/dbraw/zinc/41/26/83/361412683.db2.gz KDQPYKHMMZFSAG-UHFFFAOYSA-N 1 0 283.375 2.259 50 30 CEEARO C[C@@H](CC#N)N1CCC(CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000089930301 364017042 /nfs/dbraw/zinc/01/70/42/364017042.db2.gz OSZVLVDWYXJTHD-HRCADAONSA-N 1 0 293.455 2.500 50 30 CEEARO CCC[N@@H+]1C[C@H]2CC[C@@H]1CN(c1cc(C#N)ccn1)C2 ZINC000095354167 364342807 /nfs/dbraw/zinc/34/28/07/364342807.db2.gz UZWIUHXAFFFICQ-HUUCEWRRSA-N 1 0 270.380 2.264 50 30 CEEARO CC[C@H](C)[C@H]([NH2+]CC#Cc1cccc(Cl)c1)C(N)=O ZINC000095452695 364384033 /nfs/dbraw/zinc/38/40/33/364384033.db2.gz GQNSKECLPXTRRE-FZMZJTMJSA-N 1 0 278.783 2.181 50 30 CEEARO Cc1cc(N2CCC([NH2+]C3CC3)CC2)c(C#N)c(C)n1 ZINC000095973489 364396048 /nfs/dbraw/zinc/39/60/48/364396048.db2.gz WSJCIZLFQUKSRA-UHFFFAOYSA-N 1 0 270.380 2.291 50 30 CEEARO CC(C)[C@@H]1C[N@H+](C)CCN1Cc1cc(C#N)cs1 ZINC000097139319 364461670 /nfs/dbraw/zinc/46/16/70/364461670.db2.gz RCJULHXUZHNXLG-AWEZNQCLSA-N 1 0 263.410 2.392 50 30 CEEARO N#Cc1ccccc1C[NH+]1CCC2(COC(=O)O2)CC1 ZINC000097696255 364515226 /nfs/dbraw/zinc/51/52/26/364515226.db2.gz UBSMJBKXOFSUDX-UHFFFAOYSA-N 1 0 272.304 2.060 50 30 CEEARO C#CCOc1cc(F)ccc1NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C ZINC000252489842 371445871 /nfs/dbraw/zinc/44/58/71/371445871.db2.gz KCBOJHFFEDGXBX-DGCLKSJQSA-N 1 0 290.338 2.116 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC(F)(F)[C@H](CO)C2)c1 ZINC000257191973 190009432 /nfs/dbraw/zinc/00/94/32/190009432.db2.gz SAMSHAPIPIVSHE-ZDUSSCGKSA-N 1 0 266.291 2.008 50 30 CEEARO C=CCNC(=O)[C@H](C)[N@H+](C)CCn1ccc2ccccc21 ZINC000244842387 131084455 /nfs/dbraw/zinc/08/44/55/131084455.db2.gz UPXCYEIXNBDXBV-AWEZNQCLSA-N 1 0 285.391 2.264 50 30 CEEARO Cc1cc(N2CC[NH2+]CC2)n2c3ccccc3nc2c1C#N ZINC000000135322 394448367 /nfs/dbraw/zinc/44/83/67/394448367.db2.gz QPTUCSJRJXYCGS-UHFFFAOYSA-N 1 0 291.358 2.077 50 30 CEEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000018222896 394468157 /nfs/dbraw/zinc/46/81/57/394468157.db2.gz DPBIHKDVDGDASQ-UHFFFAOYSA-N 1 0 282.322 2.329 50 30 CEEARO C=CCn1cc(C[NH2+]C[C@@H](C)Oc2cccnc2)c(C)n1 ZINC000055325368 394561236 /nfs/dbraw/zinc/56/12/36/394561236.db2.gz UBZXHLXHYDVDGZ-CYBMUJFWSA-N 1 0 286.379 2.330 50 30 CEEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCCC[C@@H](SCC)C1 ZINC000071899670 394590587 /nfs/dbraw/zinc/59/05/87/394590587.db2.gz RIQBLBMEUQTHTB-QWHCGFSZSA-N 1 0 270.442 2.285 50 30 CEEARO CS[C@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H]1[NH+](C)C ZINC000270679722 394738823 /nfs/dbraw/zinc/73/88/23/394738823.db2.gz ULWFXFSQWAJGCS-GJZGRUSLSA-N 1 0 293.411 2.175 50 30 CEEARO Cc1c(C[NH2+][C@@H]2COc3ccccc32)cc(C#N)n1C ZINC000105468550 400262893 /nfs/dbraw/zinc/26/28/93/400262893.db2.gz MXIZWDYVCWEOEG-OAHLLOKOSA-N 1 0 267.332 2.429 50 30 CEEARO C[C@@H](CNc1ccc(Cl)cc1C#N)N1CC[NH+](C)CC1 ZINC000071899589 176293401 /nfs/dbraw/zinc/29/34/01/176293401.db2.gz WGLNZKACKSLHDH-LBPRGKRZSA-N 1 0 292.814 2.259 50 30 CEEARO CC[N@H+](C)C[C@@H]1CCN(c2cccc(F)c2C#N)C1 ZINC000078583993 177356573 /nfs/dbraw/zinc/35/65/73/177356573.db2.gz JVFXXDFBYRMIKE-LBPRGKRZSA-N 1 0 261.344 2.475 50 30 CEEARO CC#CC(=O)N[C@H]1CC2(CC[NH+](C)CC2)Oc2ccccc21 ZINC000282634466 264506009 /nfs/dbraw/zinc/50/60/09/264506009.db2.gz GDWGEZVRSFLCHV-HNNXBMFYSA-N 1 0 298.386 2.114 50 30 CEEARO C[N@@H+]1CCC[C@H](CN2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299757341 277073680 /nfs/dbraw/zinc/07/36/80/277073680.db2.gz MEFIQJDBQJWDTE-KRWDZBQOSA-N 1 0 298.434 2.022 50 30 CEEARO CCNC(NCc1ccc(OC(F)F)cc1)=[NH+]CC ZINC000195522155 520203249 /nfs/dbraw/zinc/20/32/49/520203249.db2.gz ZDYODJDLIOQUAV-UHFFFAOYSA-N 1 0 271.311 2.363 50 30 CEEARO CC[NH+]=C(NCc1ccccn1)NCc1ccccc1F ZINC000078751893 802316381 /nfs/dbraw/zinc/31/63/81/802316381.db2.gz HBKYHVCNQRMKMB-UHFFFAOYSA-N 1 0 286.354 2.476 50 30 CEEARO N#Cc1nccnc1NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000952965563 815081069 /nfs/dbraw/zinc/08/10/69/815081069.db2.gz QJHVEXMDTBNCIO-GXTWGEPZSA-N 1 0 271.368 2.025 50 30 CEEARO C#C[C@H](CCC)N[C@@]1(C[NH3+])CCO[C@@H](CCC)C1 ZINC000229945335 816666190 /nfs/dbraw/zinc/66/61/90/816666190.db2.gz BITQBQVDHLZOHJ-ILXRZTDVSA-N 1 0 252.402 2.055 50 30 CEEARO C[C@H]([NH2+]CCCC#N)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000095985354 185055045 /nfs/dbraw/zinc/05/50/45/185055045.db2.gz VVIJAPMVBHQOLB-JTQLQIEISA-N 1 0 284.356 2.184 50 30 CEEARO C=CCNC(=O)C[NH2+][C@@H](C)c1cc(C)sc1C ZINC000095986391 185056448 /nfs/dbraw/zinc/05/64/48/185056448.db2.gz YSVHHZSZNLVXHH-JTQLQIEISA-N 1 0 252.383 2.318 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccn1C ZINC000035840948 361822568 /nfs/dbraw/zinc/82/25/68/361822568.db2.gz LIQPBWYXIDCICE-KRWDZBQOSA-N 1 0 294.439 2.437 50 30 CEEARO C[C@@H](O)C[C@H](C[NH+]=C(N(C)C)N(C)C)c1ccccc1 ZINC000097014558 185151512 /nfs/dbraw/zinc/15/15/12/185151512.db2.gz LHVOBVFHUOGYRD-UKRRQHHQSA-N 1 0 277.412 2.020 50 30 CEEARO N#CC1(NC(=O)C[NH+]2CCCCCC2)CCCCC1 ZINC000040460823 361994461 /nfs/dbraw/zinc/99/44/61/361994461.db2.gz GXCCKZLFARLYPF-UHFFFAOYSA-N 1 0 263.385 2.205 50 30 CEEARO Cc1nn(C)c(C)c1C[NH2+]Cc1cc(F)c(C#N)c(F)c1 ZINC000685943056 539306618 /nfs/dbraw/zinc/30/66/18/539306618.db2.gz COBRNFFKUYFRGE-UHFFFAOYSA-N 1 0 290.317 2.477 50 30 CEEARO C[N@H+](CC(=O)NC1(C#N)CCCC1)C1CCCCC1 ZINC000007786453 529831750 /nfs/dbraw/zinc/83/17/50/529831750.db2.gz CVBVOVMPMSJYOD-UHFFFAOYSA-N 1 0 263.385 2.203 50 30 CEEARO Cc1ccccc1C[NH+]1CCN(CCCC#N)CC1 ZINC000048343574 362258103 /nfs/dbraw/zinc/25/81/03/362258103.db2.gz CRJQMXSCOBNPGB-UHFFFAOYSA-N 1 0 257.381 2.416 50 30 CEEARO C#CCNC(=O)N(C)[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000079112105 343973800 /nfs/dbraw/zinc/97/38/00/343973800.db2.gz UFZQCSMMCUVROU-RDJZCZTQSA-N 1 0 299.418 2.172 50 30 CEEARO N#C[C@H]1CC[C@@H](OC(=O)c2ccn3c[nH+]cc3c2)C1 ZINC000097231074 344244024 /nfs/dbraw/zinc/24/40/24/344244024.db2.gz UANNTSJJWBFCPA-GXFFZTMASA-N 1 0 255.277 2.183 50 30 CEEARO N#Cc1nccnc1NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000584899097 345002433 /nfs/dbraw/zinc/00/24/33/345002433.db2.gz SPVPRSUUUBEMAO-GFCCVEGCSA-N 1 0 271.368 2.025 50 30 CEEARO Cn1nccc1/C=C\C(=O)c1cccc(C[NH+](C)C)c1 ZINC000606442409 347473934 /nfs/dbraw/zinc/47/39/34/347473934.db2.gz JULUEVOBHDTVHK-FPLPWBNLSA-N 1 0 269.348 2.378 50 30 CEEARO CCn1cc(CN2C[C@H]([NH+](C)C)[C@@H](C3CC3)C2)cc1C#N ZINC000091504127 180175383 /nfs/dbraw/zinc/17/53/83/180175383.db2.gz PQBKJMYIDRYZPO-SJORKVTESA-N 1 0 286.423 2.152 50 30 CEEARO C[C@H](Cn1cccn1)[NH2+]Cc1cn2ccccc2c1C#N ZINC000069413727 362965190 /nfs/dbraw/zinc/96/51/90/362965190.db2.gz VDDLCLGEOVLYNP-CYBMUJFWSA-N 1 0 279.347 2.186 50 30 CEEARO C[C@@H]1C[C@H]1c1ccc(CNC(=[NH2+])Nc2cnn(C)c2)o1 ZINC000072272456 363123479 /nfs/dbraw/zinc/12/34/79/363123479.db2.gz WFUVBGVOGCMDEI-BXKDBHETSA-N 1 0 273.340 2.063 50 30 CEEARO C[C@H]1C[C@@H]1c1ccc(CNC(=[NH2+])Nc2cnn(C)c2)o1 ZINC000072272455 363124045 /nfs/dbraw/zinc/12/40/45/363124045.db2.gz WFUVBGVOGCMDEI-CABZTGNLSA-N 1 0 273.340 2.063 50 30 CEEARO Cc1c(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)cc(C#N)n1C ZINC000121218638 538874558 /nfs/dbraw/zinc/87/45/58/538874558.db2.gz SYVQXAKGHYDJRW-CYBMUJFWSA-N 1 0 283.379 2.308 50 30 CEEARO CCn1cc(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)cc1C#N ZINC000670455452 540417719 /nfs/dbraw/zinc/41/77/19/540417719.db2.gz NAYYXJKQAQZFNY-CQSZACIVSA-N 1 0 283.379 2.482 50 30 CEEARO C[NH+]=C(NCCCCC(C)C)NCc1cc(C)on1 ZINC000080460661 363664040 /nfs/dbraw/zinc/66/40/40/363664040.db2.gz YEWLDIDOOHIYQV-UHFFFAOYSA-N 1 0 266.389 2.474 50 30 CEEARO NC(=O)c1ccc[n+](CC(=O)c2cccc3ccccc32)c1 ZINC000003130018 361264653 /nfs/dbraw/zinc/26/46/53/361264653.db2.gz GASFXJWGBHGCMY-UHFFFAOYSA-O 1 0 291.330 2.109 50 30 CEEARO CN(/C=C(\Cl)C(=O)C(F)(F)F)C1CC[NH+](C)CC1 ZINC000003182855 361266805 /nfs/dbraw/zinc/26/68/05/361266805.db2.gz BNANAQMASCRTKS-CLFYSBASSA-N 1 0 284.709 2.224 50 30 CEEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000004349976 361313799 /nfs/dbraw/zinc/31/37/99/361313799.db2.gz RNOQQHRHOFZNBY-UHFFFAOYSA-N 1 0 298.298 2.201 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCCc1ccncc1 ZINC000012159304 361374143 /nfs/dbraw/zinc/37/41/43/361374143.db2.gz NMAHCPFYLUHSQE-INIZCTEOSA-N 1 0 287.407 2.171 50 30 CEEARO CN(CC[NH+]1CCCC1)Cc1cc(F)ccc1C#N ZINC000089899277 364014867 /nfs/dbraw/zinc/01/48/67/364014867.db2.gz MYUHEMMPMRFAGQ-UHFFFAOYSA-N 1 0 261.344 2.225 50 30 CEEARO C=CC[C@]1(CO)CCCN(C(=O)CCC[NH+]2CCCC2)C1 ZINC000091997673 364075296 /nfs/dbraw/zinc/07/52/96/364075296.db2.gz LBLGKYQBMYIAHY-KRWDZBQOSA-N 1 0 294.439 2.040 50 30 CEEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1scnc1C ZINC000095429454 364372473 /nfs/dbraw/zinc/37/24/73/364372473.db2.gz AELIEJHBKAQEIO-LLVKDONJSA-N 1 0 280.393 2.342 50 30 CEEARO CN(C)C(=[NH+]CCSCc1ccccc1C#N)N(C)C ZINC000170908125 367445253 /nfs/dbraw/zinc/44/52/53/367445253.db2.gz QKYKKNPCFSGOLB-UHFFFAOYSA-N 1 0 290.436 2.271 50 30 CEEARO CCNC(NC[C@H](c1cccnc1)C(C)C)=[NH+]CC ZINC000195536234 370138423 /nfs/dbraw/zinc/13/84/23/370138423.db2.gz XQTDZOQGMWHDQL-AWEZNQCLSA-N 1 0 262.401 2.396 50 30 CEEARO C[C@H]1CN(CCCOc2ccc(C#N)cc2)C[C@H]1[NH+](C)C ZINC000251848387 371418801 /nfs/dbraw/zinc/41/88/01/371418801.db2.gz REIIAJVNNCQOSF-WMLDXEAASA-N 1 0 287.407 2.209 50 30 CEEARO C[C@@H](C#N)NC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000253429132 371523212 /nfs/dbraw/zinc/52/32/12/371523212.db2.gz QJVLCFXSDFAUOO-YXJHDRRASA-N 1 0 297.402 2.317 50 30 CEEARO Cc1cnn(CC[N@@H+](C)Cc2cccc(C#N)c2)c1 ZINC000253393833 189987722 /nfs/dbraw/zinc/98/77/22/189987722.db2.gz SNAAWGBNPMHDSI-UHFFFAOYSA-N 1 0 254.337 2.195 50 30 CEEARO C[C@@H](c1ccccc1)[N@@H+](CC(=O)NCC#N)CC1CCC1 ZINC000077372329 296234903 /nfs/dbraw/zinc/23/49/03/296234903.db2.gz HNJJDFUPTFEDTO-AWEZNQCLSA-N 1 0 285.391 2.489 50 30 CEEARO CC(C)OCC[NH+]1CCN(c2ccc(C#N)cc2)CC1 ZINC000301427082 379278947 /nfs/dbraw/zinc/27/89/47/379278947.db2.gz HSJRWOWBVPSIEG-UHFFFAOYSA-N 1 0 273.380 2.105 50 30 CEEARO CCNC(NCCc1nc(C(F)(F)F)cs1)=[NH+]CC ZINC000195531279 130745833 /nfs/dbraw/zinc/74/58/33/130745833.db2.gz AWKJPMMCHLYBGK-UHFFFAOYSA-N 1 0 294.346 2.279 50 30 CEEARO Cc1cc(C)c(C#N)c(N2CC[N@@H+]3CCCC[C@H]3C2)n1 ZINC000247911616 394536530 /nfs/dbraw/zinc/53/65/30/394536530.db2.gz LPGIEJXWENLGGK-AWEZNQCLSA-N 1 0 270.380 2.245 50 30 CEEARO C[N@H+](CCCC#N)C[C@H](c1cccs1)N1CCOCC1 ZINC000075603697 394613295 /nfs/dbraw/zinc/61/32/95/394613295.db2.gz XJTRIYRBNDDOKB-CQSZACIVSA-N 1 0 293.436 2.357 50 30 CEEARO C#CC[N@@H+](CCc1nnc(N)s1)[C@@H]1CCc2ccccc21 ZINC000097373521 394700015 /nfs/dbraw/zinc/70/00/15/394700015.db2.gz JBMKCKMADIPBMR-CQSZACIVSA-N 1 0 298.415 2.286 50 30 CEEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H]1CCCC1(C)C ZINC000170607217 395092127 /nfs/dbraw/zinc/09/21/27/395092127.db2.gz CVEYBFLPBVLSOA-WFASDCNBSA-N 1 0 265.401 2.209 50 30 CEEARO CCCCCCC=C[N+](=O)N[C@H](COC)[C@@H](C)O ZINC000526055769 395275186 /nfs/dbraw/zinc/27/51/86/395275186.db2.gz JYEJKYRGGNHIFS-WGVUZWOWSA-N 1 0 259.370 2.150 50 30 CEEARO N#Cc1ccc(CNC(=O)C[NH+]2CCCCCC2)cc1 ZINC000298476902 395361386 /nfs/dbraw/zinc/36/13/86/395361386.db2.gz RYJGVMMBMANETB-UHFFFAOYSA-N 1 0 271.364 2.050 50 30 CEEARO CC(C)Cc1nc(NCC[NH3+])c(C#N)c2c1CCCC2 ZINC000006754929 170240900 /nfs/dbraw/zinc/24/09/00/170240900.db2.gz RQRSPOUTMKHFMU-UHFFFAOYSA-N 1 0 272.396 2.401 50 30 CEEARO CC[C@@H](C)[N@H+](C)CCNC(=O)Nc1cccc(C#N)c1 ZINC000069394518 175826817 /nfs/dbraw/zinc/82/68/17/175826817.db2.gz MKOUCIYADNFYNE-GFCCVEGCSA-N 1 0 274.368 2.410 50 30 CEEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1C ZINC000071924570 176301272 /nfs/dbraw/zinc/30/12/72/176301272.db2.gz UZYLGCWDBMXBRI-KGLIPLIRSA-N 1 0 285.391 2.437 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3oc(C)nc3c2)CC1 ZINC000050026616 518268517 /nfs/dbraw/zinc/26/85/17/518268517.db2.gz QEYOUNAHTGZZDC-UHFFFAOYSA-N 1 0 297.358 2.420 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)N2CCS[C@@H](C)[C@@H]2C)CC1 ZINC000098010568 526428495 /nfs/dbraw/zinc/42/84/95/526428495.db2.gz NJJHEWFGYDWXMU-STQMWFEESA-N 1 0 297.468 2.172 50 30 CEEARO C[NH+]=C(NCc1ccc(C)c(OC)c1)NCc1ccccn1 ZINC000095350512 632205452 /nfs/dbraw/zinc/20/54/52/632205452.db2.gz MJJCRCHKFRNNQQ-UHFFFAOYSA-N 1 0 298.390 2.264 50 30 CEEARO [NH2+]=C(NC[C@H]1CCOc2ccccc21)N1CCCCC1 ZINC000097012197 632449131 /nfs/dbraw/zinc/44/91/31/632449131.db2.gz YQGUKBXMEMUJFI-CYBMUJFWSA-N 1 0 273.380 2.353 50 30 CEEARO CCNC(NCc1ccccc1-n1ccc(C)n1)=[NH+]CC ZINC000097228608 344243510 /nfs/dbraw/zinc/24/35/10/344243510.db2.gz AUWOKEPQUCCFDO-UHFFFAOYSA-N 1 0 285.395 2.256 50 30 CEEARO N#C[C@H]1CC[C@H](OC(=O)c2ccn3c[nH+]cc3c2)C1 ZINC000097231075 344244074 /nfs/dbraw/zinc/24/40/74/344244074.db2.gz UANNTSJJWBFCPA-GWCFXTLKSA-N 1 0 255.277 2.183 50 30 CEEARO Cc1ccc2c(CCNC(=[NH2+])N(C)C3CC3)cn(C)c2c1 ZINC000187145347 344510169 /nfs/dbraw/zinc/51/01/69/344510169.db2.gz DVHUJOLWVHKZDG-UHFFFAOYSA-N 1 0 284.407 2.438 50 30 CEEARO Cc1c[nH+]ccc1NCCNC(=O)c1cccc(C#N)c1 ZINC000067954785 362933279 /nfs/dbraw/zinc/93/32/79/362933279.db2.gz OFQYILPHHWYAFQ-UHFFFAOYSA-N 1 0 280.331 2.104 50 30 CEEARO C[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1Nc1nccnc1C#N ZINC000108474350 186218767 /nfs/dbraw/zinc/21/87/67/186218767.db2.gz CIKJWMUBQJUBBB-XJKSGUPXSA-N 1 0 293.374 2.281 50 30 CEEARO C[NH+]=C(NCCc1ccccc1)NCc1nc(C)cs1 ZINC000072271950 363123494 /nfs/dbraw/zinc/12/34/94/363123494.db2.gz YAMDNBVZVGDCON-UHFFFAOYSA-N 1 0 288.420 2.359 50 30 CEEARO CCNC(NCc1cc2c(cc1OC)C[C@@H](C)O2)=[NH+]CC ZINC000170682250 188682923 /nfs/dbraw/zinc/68/29/23/188682923.db2.gz OJGUWALMOZTEKN-LLVKDONJSA-N 1 0 291.395 2.094 50 30 CEEARO CC[C@@H](C(=O)NCC#CC[NH+]1CCCC1)c1ccccc1 ZINC000075164633 363447152 /nfs/dbraw/zinc/44/71/52/363447152.db2.gz ZTRJJPZXWICWIX-QGZVFWFLSA-N 1 0 284.403 2.396 50 30 CEEARO C[N@H+](CCCSCC#N)C[C@H]1COc2ccccc2O1 ZINC000076091767 363520594 /nfs/dbraw/zinc/52/05/94/363520594.db2.gz FBBBDPZAPGSQRW-ZDUSSCGKSA-N 1 0 292.404 2.405 50 30 CEEARO Cc1[nH]c(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)cc1C#N ZINC000670473270 540429510 /nfs/dbraw/zinc/42/95/10/540429510.db2.gz NKVQAEQRPXAQTE-LBPRGKRZSA-N 1 0 269.352 2.298 50 30 CEEARO C(=NNC1=Cn2c3ccccc3nc2N[NH2+]1)c1ccccc1 ZINC000000366870 361165631 /nfs/dbraw/zinc/16/56/31/361165631.db2.gz OJLWIYQXNBLKPI-LICLKQGHSA-N 1 0 290.330 2.346 50 30 CEEARO CN(C)CC[N@H+](C)CCC(=O)/C=C/c1ccccc1 ZINC000019365158 361528576 /nfs/dbraw/zinc/52/85/76/361528576.db2.gz YBIAHEWOHLDHDX-MDZDMXLPSA-N 1 0 260.381 2.152 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]3CCC[C@H]32)CC1 ZINC000089261701 363951888 /nfs/dbraw/zinc/95/18/88/363951888.db2.gz IPBJAJFEJWGYCR-GOEBONIOSA-N 1 0 274.408 2.123 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@H]3CCC[C@H]32)CC1 ZINC000089261700 363952321 /nfs/dbraw/zinc/95/23/21/363952321.db2.gz IPBJAJFEJWGYCR-GDBMZVCRSA-N 1 0 274.408 2.123 50 30 CEEARO CC(C)[NH2+]CCN1CCC(Oc2cccc(C#N)c2)CC1 ZINC000193436662 189642843 /nfs/dbraw/zinc/64/28/43/189642843.db2.gz LOZQGAVSLZMXIE-UHFFFAOYSA-N 1 0 287.407 2.399 50 30 CEEARO C#CCOc1cc(F)ccc1NC(=O)[C@H]1CC[N@H+](C)[C@@H]1C ZINC000252489844 371445592 /nfs/dbraw/zinc/44/55/92/371445592.db2.gz KCBOJHFFEDGXBX-YPMHNXCESA-N 1 0 290.338 2.116 50 30 CEEARO C[C@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+](C)C ZINC000426442503 377407726 /nfs/dbraw/zinc/40/77/26/377407726.db2.gz HWUPYSUQSYHNGL-CQSZACIVSA-N 1 0 285.391 2.020 50 30 CEEARO N#Cc1ccc(N2CC[NH+](CC3CCCCC3)CC2)nn1 ZINC000301991228 394470106 /nfs/dbraw/zinc/47/01/06/394470106.db2.gz MMWPIFRLPOVALT-UHFFFAOYSA-N 1 0 285.395 2.051 50 30 CEEARO C=C(Br)C[NH2+][C@@H](CC(N)=O)C1CCCCC1 ZINC000097374062 394700280 /nfs/dbraw/zinc/70/02/80/394700280.db2.gz NHCJANKRICSNCS-NSHDSACASA-N 1 0 289.217 2.309 50 30 CEEARO CC#CC(=O)N[C@@H]1CC2(CC[NH+](C)CC2)Oc2ccccc21 ZINC000282634471 394921561 /nfs/dbraw/zinc/92/15/61/394921561.db2.gz GDWGEZVRSFLCHV-OAHLLOKOSA-N 1 0 298.386 2.114 50 30 CEEARO N#Cc1cnc(NC[C@H]2CC[N@H+](Cc3ccccc3)C2)cn1 ZINC000192959121 153224406 /nfs/dbraw/zinc/22/44/06/153224406.db2.gz OHCXLIBTNNAQBV-OAHLLOKOSA-N 1 0 293.374 2.282 50 30 CEEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@H](C(N)=O)C2)CC1 ZINC000008556031 170340345 /nfs/dbraw/zinc/34/03/45/170340345.db2.gz ULZJLLMMPZHISK-GJZGRUSLSA-N 1 0 262.397 2.486 50 30 CEEARO C[C@@H](CNC(=O)C1(C#N)CCCC1)[N@@H+]1CCCC[C@H]1C ZINC000048778064 278269088 /nfs/dbraw/zinc/26/90/88/278269088.db2.gz ZMVUICAUFYXTEB-KGLIPLIRSA-N 1 0 277.412 2.449 50 30 CEEARO COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3[NH2+]CC2 ZINC000026787150 295043537 /nfs/dbraw/zinc/04/35/37/295043537.db2.gz OGJKMZVUJJYWKO-ZDUSSCGKSA-N 1 0 297.354 2.227 50 30 CEEARO C=C(C)CN(C)c1cc([C@H]2CCC[NH2+]C2)nc(C)n1 ZINC000067955840 518591950 /nfs/dbraw/zinc/59/19/50/518591950.db2.gz MJJSDOQNIZPGPH-ZDUSSCGKSA-N 1 0 260.385 2.264 50 30 CEEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(OC)nn1 ZINC000067867009 518711460 /nfs/dbraw/zinc/71/14/60/518711460.db2.gz DWLINBBALQJUIQ-ZDUSSCGKSA-N 1 0 277.368 2.295 50 30 CEEARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000069538604 523829572 /nfs/dbraw/zinc/82/95/72/523829572.db2.gz LMMAZFUBHPTQTN-SJORKVTESA-N 1 0 297.402 2.451 50 30 CEEARO C=CCc1cc(C)ccc1OCCN1CC[NH+](C)CC1 ZINC000020117896 527234579 /nfs/dbraw/zinc/23/45/79/527234579.db2.gz UFSKXOIEEWITDD-UHFFFAOYSA-N 1 0 274.408 2.350 50 30 CEEARO CCNC(NCc1cc(-c2ccccc2)on1)=[NH+]CC ZINC000225537266 528006542 /nfs/dbraw/zinc/00/65/42/528006542.db2.gz UFSSRBDNRVAAHA-UHFFFAOYSA-N 1 0 272.352 2.417 50 30 CEEARO N#C[C@@H]1CC[C@H]([NH2+]Cc2cnc(Br)cn2)C1 ZINC000864086961 646894125 /nfs/dbraw/zinc/89/41/25/646894125.db2.gz MKRLTMZUGIZHJD-BDAKNGLRSA-N 1 0 281.157 2.021 50 30 CEEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)C2CCC2)C1 ZINC000952869620 815071330 /nfs/dbraw/zinc/07/13/30/815071330.db2.gz WVIVTCBIKBAKJK-CQSZACIVSA-N 1 0 262.397 2.028 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC[C@@H]([NH+](C)C)CC2)N=N1 ZINC000952881034 815074629 /nfs/dbraw/zinc/07/46/29/815074629.db2.gz DIGFMTKXQBTWIJ-CQSZACIVSA-N 1 0 290.411 2.285 50 30 CEEARO C[C@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)[C@@H]1CO ZINC000096487487 230382135 /nfs/dbraw/zinc/38/21/35/230382135.db2.gz CIKLBJUQHVYKDH-XHDPSFHLSA-N 1 0 262.328 2.290 50 30 CEEARO CC(=O)N[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@H]1C(C)C ZINC000095510123 185001678 /nfs/dbraw/zinc/00/16/78/185001678.db2.gz AZUYQFNWRQTKLR-DLBZAZTESA-N 1 0 285.391 2.151 50 30 CEEARO N#Cc1ccc(C(=O)NCC[NH+]2CCCCCC2)cc1 ZINC000032817502 361758176 /nfs/dbraw/zinc/75/81/76/361758176.db2.gz NZVOVMFWRDYIHO-UHFFFAOYSA-N 1 0 271.364 2.164 50 30 CEEARO Cc1ccoc1C(=O)Nc1sc2c(c1C#N)CC[NH2+]C2 ZINC000032912136 361765751 /nfs/dbraw/zinc/76/57/51/361765751.db2.gz YEOWYHBSYBIYPX-UHFFFAOYSA-N 1 0 287.344 2.419 50 30 CEEARO N#Cc1cccc(C[NH2+]C[C@@H](O)c2ccccc2)c1 ZINC000035116794 361815751 /nfs/dbraw/zinc/81/57/51/361815751.db2.gz PUHGBITWVFKTNJ-MRXNPFEDSA-N 1 0 252.317 2.381 50 30 CEEARO CNC(NCc1cccc(COCC(F)(F)F)c1)=[NH+]C ZINC000097020585 185152812 /nfs/dbraw/zinc/15/28/12/185152812.db2.gz JHMNGAKBTXCCQF-UHFFFAOYSA-N 1 0 289.301 2.060 50 30 CEEARO C[N@H+](CCCn1ccnc1)Cc1ccc(F)c(C#N)c1 ZINC000097032959 185156384 /nfs/dbraw/zinc/15/63/84/185156384.db2.gz ICFOFGFXSWZHPN-UHFFFAOYSA-N 1 0 272.327 2.416 50 30 CEEARO CCc1nc(CNC(N[C@H](C)CC)=[NH+]C)cs1 ZINC000081710201 539299850 /nfs/dbraw/zinc/29/98/50/539299850.db2.gz FPTOQWWDUFPDJF-SECBINFHSA-N 1 0 254.403 2.169 50 30 CEEARO CC1=NO[C@H](C[NH2+]C2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000685943479 539306781 /nfs/dbraw/zinc/30/67/81/539306781.db2.gz QWRSZMUNVHWOOS-KRWDZBQOSA-N 1 0 298.390 2.281 50 30 CEEARO CC(C)OCCCCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000097238605 344244751 /nfs/dbraw/zinc/24/47/51/344244751.db2.gz KCNHJNOCHXBVOK-ZDUSSCGKSA-N 1 0 255.406 2.238 50 30 CEEARO C[N@@H+]1CC[C@H]2CCN(Cc3cc(F)ccc3C#N)[C@H]2C1 ZINC000241720815 344609439 /nfs/dbraw/zinc/60/94/39/344609439.db2.gz QSMONDUQGFNHNU-LRDDRELGSA-N 1 0 273.355 2.223 50 30 CEEARO CN(C)[C@@H](CNC(=[NH2+])NCc1ccco1)c1cccs1 ZINC000058171422 362611124 /nfs/dbraw/zinc/61/11/24/362611124.db2.gz BQDNTTXKSIBORS-LBPRGKRZSA-N 1 0 292.408 2.048 50 30 CEEARO [NH2+]=C(NCCc1ccc(C(F)(F)F)cc1)NC1CC1 ZINC000058329431 362622688 /nfs/dbraw/zinc/62/26/88/362622688.db2.gz IAUZUIIBAAEVKQ-UHFFFAOYSA-N 1 0 271.286 2.315 50 30 CEEARO CCNC(NCc1ccc(Cl)cc1OC)=[NH+]CC ZINC000097212418 185565768 /nfs/dbraw/zinc/56/57/68/185565768.db2.gz CEUXDZOCBJTXBE-UHFFFAOYSA-N 1 0 269.776 2.424 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]Cc2cc(C#N)ccc2F)c1 ZINC000069528299 362976804 /nfs/dbraw/zinc/97/68/04/362976804.db2.gz SJLAVTSXCHBQPB-LBPRGKRZSA-N 1 0 272.327 2.381 50 30 CEEARO Cc1cnn(C[C@H](C)[NH2+]Cc2ccc(C#N)cc2F)c1 ZINC000069598992 362984617 /nfs/dbraw/zinc/98/46/17/362984617.db2.gz JCJYYHNLYVLBLA-LBPRGKRZSA-N 1 0 272.327 2.381 50 30 CEEARO C[C@@H]1C[C@@H]1c1ccc(CNC(=[NH2+])Nc2cnn(C)c2)o1 ZINC000072272454 363124519 /nfs/dbraw/zinc/12/45/19/363124519.db2.gz WFUVBGVOGCMDEI-SKDRFNHKSA-N 1 0 273.340 2.063 50 30 CEEARO C#C[C@](C)(CC)OC[C@@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000012421391 361384561 /nfs/dbraw/zinc/38/45/61/361384561.db2.gz MQWLVIZKUISFFO-XUWVNRHRSA-N 1 0 267.413 2.144 50 30 CEEARO Cc1ccc(CNC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000015961562 361481997 /nfs/dbraw/zinc/48/19/97/361481997.db2.gz YXSUMTZEYLAKDC-UHFFFAOYSA-N 1 0 269.352 2.138 50 30 CEEARO C[n+]1cccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000025666082 361629651 /nfs/dbraw/zinc/62/96/51/361629651.db2.gz VSCQMRZZJMLIAN-BQYQJAHWSA-N 1 0 269.280 2.315 50 30 CEEARO CC(C)[N@H+](CC(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000026940397 361646639 /nfs/dbraw/zinc/64/66/39/361646639.db2.gz XHEXANJUVMBHHK-UHFFFAOYSA-N 1 0 257.337 2.370 50 30 CEEARO N#CC1CC[NH+](CCc2ccc3c(c2)CCO3)CC1 ZINC000088102366 363878257 /nfs/dbraw/zinc/87/82/57/363878257.db2.gz IPNPWTNDHIYRQY-UHFFFAOYSA-N 1 0 256.349 2.400 50 30 CEEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(Cc1ccccc1C#N)C2 ZINC000095381359 364353090 /nfs/dbraw/zinc/35/30/90/364353090.db2.gz ADAMAAHEBHGNDU-MAUKXSAKSA-N 1 0 299.418 2.101 50 30 CEEARO C[C@H]([NH2+]CCCC#N)c1ccc(-n2ccnn2)cc1 ZINC000097230807 364482736 /nfs/dbraw/zinc/48/27/36/364482736.db2.gz AIHCUVAVXYXYNW-LBPRGKRZSA-N 1 0 255.325 2.222 50 30 CEEARO Cc1ccc([C@@H](C[NH+]=C(N(C)C)N(C)C)N2CCCC2)o1 ZINC000252490109 371445773 /nfs/dbraw/zinc/44/57/73/371445773.db2.gz KJHBMYHDVBYAJU-CQSZACIVSA-N 1 0 292.427 2.204 50 30 CEEARO C[C@@H]([NH2+]CCOc1ccccc1C#N)C1CCOCC1 ZINC000096492055 533400994 /nfs/dbraw/zinc/40/09/94/533400994.db2.gz MIWPQFDYPHEROD-CYBMUJFWSA-N 1 0 274.364 2.342 50 30 CEEARO C=CCn1cc(C[NH2+]C[C@H](C)Oc2cccnc2)c(C)n1 ZINC000055325372 394560787 /nfs/dbraw/zinc/56/07/87/394560787.db2.gz UBZXHLXHYDVDGZ-ZDUSSCGKSA-N 1 0 286.379 2.330 50 30 CEEARO N#Cc1ccc(C[NH2+]Cc2ccc(-n3ccnc3)nc2)cc1 ZINC000058216755 394564765 /nfs/dbraw/zinc/56/47/65/394564765.db2.gz ONWKKYINZMSWAB-UHFFFAOYSA-N 1 0 289.342 2.429 50 30 CEEARO N#Cc1ccccc1C[N@@H+]1CCC[C@@H](CN2CCOCC2)C1 ZINC000069856029 394586091 /nfs/dbraw/zinc/58/60/91/394586091.db2.gz PXQTWJCMFKARLY-INIZCTEOSA-N 1 0 299.418 2.102 50 30 CEEARO CC[NH+](CC)[C@@H](CNC(=O)C(C)(C)C#N)CC(C)C ZINC000071903963 394590529 /nfs/dbraw/zinc/59/05/29/394590529.db2.gz ZUCFRRBQBSJLFV-CYBMUJFWSA-N 1 0 267.417 2.409 50 30 CEEARO CC(C)[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1[NH+](C)C ZINC000091690246 394658378 /nfs/dbraw/zinc/65/83/78/394658378.db2.gz IFXLQOCRDINWQW-CVEARBPZSA-N 1 0 285.391 2.216 50 30 CEEARO Cn1cc[n+](CC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000006319675 170191209 /nfs/dbraw/zinc/19/12/09/170191209.db2.gz AUKLPKFBMHZTAK-UHFFFAOYSA-O 1 0 285.154 2.258 50 30 CEEARO CCc1nc(NCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006760470 170241756 /nfs/dbraw/zinc/24/17/56/170241756.db2.gz FRPPWPCCFWPJFD-UHFFFAOYSA-N 1 0 272.396 2.368 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCCOC)cc1OC ZINC000013717998 170581266 /nfs/dbraw/zinc/58/12/66/170581266.db2.gz NEVJGAWELQBDEZ-UHFFFAOYSA-N 1 0 265.353 2.386 50 30 CEEARO N#Cc1c(Cl)nsc1N1CCC[N@@H+]2CCC[C@H]2C1 ZINC000071899492 176293528 /nfs/dbraw/zinc/29/35/28/176293528.db2.gz FFRGTDPFDGHWFV-VIFPVBQESA-N 1 0 282.800 2.343 50 30 CEEARO C=CC[N@H+]1CCCN(C(=O)c2ccccc2OCC)CC1 ZINC000072252700 176349849 /nfs/dbraw/zinc/34/98/49/176349849.db2.gz WVCSJTHFBMYIOR-UHFFFAOYSA-N 1 0 288.391 2.419 50 30 CEEARO COC(=O)c1sc2ncccc2c1/[NH+]=C/N(C)C ZINC000009482420 274011690 /nfs/dbraw/zinc/01/16/90/274011690.db2.gz ZOFOXNDZXFDYFZ-VGOFMYFVSA-N 1 0 263.322 2.304 50 30 CEEARO C=CCNC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000008683581 277855859 /nfs/dbraw/zinc/85/58/59/277855859.db2.gz BPFYFWLGBXUUIZ-UHFFFAOYSA-N 1 0 255.431 2.357 50 30 CEEARO CCc1ccccc1CNC(NCCCn1ccnc1)=[NH+]C ZINC000081607272 628782095 /nfs/dbraw/zinc/78/20/95/628782095.db2.gz CMQDNEKVNXRWHV-UHFFFAOYSA-N 1 0 299.422 2.201 50 30 CEEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2ccco2)C1 ZINC000952973748 815086533 /nfs/dbraw/zinc/08/65/33/815086533.db2.gz IAOQUDUGIKCJHE-CQSZACIVSA-N 1 0 274.364 2.135 50 30 CEEARO C[N@H+](CCC1(O)CCCC1)Cc1cc(C#CCO)cs1 ZINC000828644606 810833067 /nfs/dbraw/zinc/83/30/67/810833067.db2.gz KZWPHLKXIKVYJS-UHFFFAOYSA-N 1 0 293.432 2.219 50 30 CEEARO CCCC[NH+]=C(NCCc1nc(C)no1)NC1CCCC1 ZINC000075127837 343839744 /nfs/dbraw/zinc/83/97/44/343839744.db2.gz IZSGEROYTRNQIH-UHFFFAOYSA-N 1 0 293.415 2.198 50 30 CEEARO CC[N@H+](Cc1cc(F)ccc1C#N)C(C)(C)CO ZINC000097096411 344242834 /nfs/dbraw/zinc/24/28/34/344242834.db2.gz ATQWUNXKOJOCQW-UHFFFAOYSA-N 1 0 250.317 2.290 50 30 CEEARO COc1ccccc1[C@H](C)C[NH+]=C(N(C)C)N(C)C ZINC000097212343 344243519 /nfs/dbraw/zinc/24/35/19/344243519.db2.gz PVAYLVNLVWJBIU-GFCCVEGCSA-N 1 0 263.385 2.278 50 30 CEEARO C[N@@H+]1CC[C@H]2CCN(Cc3cc(F)ccc3C#N)[C@@H]2C1 ZINC000241720814 344609409 /nfs/dbraw/zinc/60/94/09/344609409.db2.gz QSMONDUQGFNHNU-BLLLJJGKSA-N 1 0 273.355 2.223 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]2CCCCC[C@H]2C(N)=O)c1 ZINC000097113899 185538319 /nfs/dbraw/zinc/53/83/19/185538319.db2.gz DEJCFURFHJYIFI-CABCVRRESA-N 1 0 271.364 2.082 50 30 CEEARO N#Cc1ccc(CN2CCC[N@@H+]3CCC[C@H]3C2)c(F)c1 ZINC000247649262 539552519 /nfs/dbraw/zinc/55/25/19/539552519.db2.gz LYOISAZSQKPBLZ-HNNXBMFYSA-N 1 0 273.355 2.367 50 30 CEEARO C[NH+](C)[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1C1CC1 ZINC000091907110 180284093 /nfs/dbraw/zinc/28/40/93/180284093.db2.gz UTWLXTXTHOXECH-SJORKVTESA-N 1 0 269.392 2.330 50 30 CEEARO C[C@@H](O)C[NH+]1CCC(CN(C)c2ccc(C#N)cc2)CC1 ZINC000105791806 186072093 /nfs/dbraw/zinc/07/20/93/186072093.db2.gz ZUXXFISUBPDSSA-CQSZACIVSA-N 1 0 287.407 2.087 50 30 CEEARO C[NH+]=C(NCc1cccc(COC(C)C)c1)NC1CC1 ZINC000072270956 363124108 /nfs/dbraw/zinc/12/41/08/363124108.db2.gz JFLNVCUVWNOQCV-UHFFFAOYSA-N 1 0 275.396 2.439 50 30 CEEARO C[C@H](C[N@@H+]1CCn2nc(C#N)cc2C1)c1ccccc1 ZINC000670442915 540412284 /nfs/dbraw/zinc/41/22/84/540412284.db2.gz CGIQUUFCFCWQDQ-CYBMUJFWSA-N 1 0 266.348 2.374 50 30 CEEARO Cc1nn(-c2ccccc2)c(/[NH+]=C/N(C)C)c1C=O ZINC000003227362 361269696 /nfs/dbraw/zinc/26/96/96/361269696.db2.gz BMBQSBRWMLAZAC-XNTDXEJSSA-N 1 0 256.309 2.215 50 30 CEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)cc2)cc1 ZINC000004191380 361303955 /nfs/dbraw/zinc/30/39/55/361303955.db2.gz WGVGXWVZQGDKNC-UHFFFAOYSA-N 1 0 284.315 2.481 50 30 CEEARO CCC[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@H]1NC(C)=O ZINC000082133736 363752160 /nfs/dbraw/zinc/75/21/60/363752160.db2.gz RCVBXZZRZZJOSH-IAGOWNOFSA-N 1 0 285.391 2.295 50 30 CEEARO CC[NH+](CC)[C@@H](C)CNc1nnc(C)c(C)c1C#N ZINC000029621725 361687725 /nfs/dbraw/zinc/68/77/25/361687725.db2.gz LUGORDANSGFLHQ-JTQLQIEISA-N 1 0 261.373 2.107 50 30 CEEARO CNC(NCc1ccc(C)cc1OC(C)(C)C)=[NH+]C ZINC000084733830 363822200 /nfs/dbraw/zinc/82/22/00/363822200.db2.gz JCCMZEYAOIWACQ-UHFFFAOYSA-N 1 0 263.385 2.467 50 30 CEEARO Cc1ccc(NC(=O)N2CC[C@H]([NH+](C)C)C2)cc1C#N ZINC000095497306 364391599 /nfs/dbraw/zinc/39/15/99/364391599.db2.gz YBSBAAZVHGYAHK-AWEZNQCLSA-N 1 0 272.352 2.035 50 30 CEEARO C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](c2ccccc2)C1)C1CC1 ZINC000229203217 370420121 /nfs/dbraw/zinc/42/01/21/370420121.db2.gz MMVDZPGYUYUCOQ-QAPCUYQASA-N 1 0 297.402 2.284 50 30 CEEARO N#Cc1cccc(NC2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000287879895 376333379 /nfs/dbraw/zinc/33/33/79/376333379.db2.gz UHQNYDKAUXHWFP-UHFFFAOYSA-N 1 0 293.374 2.425 50 30 CEEARO C[C@@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+](C)C ZINC000426442502 377408377 /nfs/dbraw/zinc/40/83/77/377408377.db2.gz HWUPYSUQSYHNGL-AWEZNQCLSA-N 1 0 285.391 2.020 50 30 CEEARO CNC(NCc1ccnc(OC2CCCCC2)c1)=[NH+]C ZINC000058185271 394564497 /nfs/dbraw/zinc/56/44/97/394564497.db2.gz GAKJAAKPWQLWKZ-UHFFFAOYSA-N 1 0 276.384 2.088 50 30 CEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)C(C)C ZINC000096230616 394678204 /nfs/dbraw/zinc/67/82/04/394678204.db2.gz XPIRAZNYFZBVKS-HNNXBMFYSA-N 1 0 297.345 2.186 50 30 CEEARO CCN(CC)c1ccc(/C=[NH+]/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000002238836 169782919 /nfs/dbraw/zinc/78/29/19/169782919.db2.gz LZTSPHHPXPDUNC-DSQDWWTGSA-N 1 0 294.420 2.139 50 30 CEEARO COC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000005354482 170089088 /nfs/dbraw/zinc/08/90/88/170089088.db2.gz BSKPSFULIMWOKW-UHFFFAOYSA-N 1 0 291.758 2.215 50 30 CEEARO Cc1cc[n+](CC(=O)N[C@H](C)c2ccccc2)cc1 ZINC000006203429 170182590 /nfs/dbraw/zinc/18/25/90/170182590.db2.gz RCJFJSAMWFRCRO-CQSZACIVSA-O 1 0 255.341 2.160 50 30 CEEARO CC(C)[NH+](CC#C[C@@](C)(O)c1cccnc1)C(C)C ZINC000006659404 170223338 /nfs/dbraw/zinc/22/33/38/170223338.db2.gz OUAZQWPAGXSDSU-MRXNPFEDSA-N 1 0 260.381 2.411 50 30 CEEARO CC1CC[NH+](CCNC(=O)Nc2cccc(C#N)c2)CC1 ZINC000040098543 174190609 /nfs/dbraw/zinc/19/06/09/174190609.db2.gz ZOERVSMKGJBUAH-UHFFFAOYSA-N 1 0 286.379 2.412 50 30 CEEARO N#CCCCC[NH+]1CCN(Cc2cccc(O)c2)CC1 ZINC000096452012 262515906 /nfs/dbraw/zinc/51/59/06/262515906.db2.gz ZSFHCCUBPWWNMH-UHFFFAOYSA-N 1 0 273.380 2.204 50 30 CEEARO N#Cc1ccccc1OCCOCC[NH+]1CCCCC1 ZINC000004869917 264285337 /nfs/dbraw/zinc/28/53/37/264285337.db2.gz QRAMLTVLJXURSZ-UHFFFAOYSA-N 1 0 274.364 2.440 50 30 CEEARO C#CCNC(=O)C[NH2+][C@H](c1ccc(F)cc1)C(C)(C)C ZINC000048894800 275717958 /nfs/dbraw/zinc/71/79/58/275717958.db2.gz CVPWHMZCWMPNIC-OAHLLOKOSA-N 1 0 276.355 2.252 50 30 CEEARO C=C(C)COc1ccccc1C(=O)N1CC[NH2+][C@H](CC)C1 ZINC000067920623 518621120 /nfs/dbraw/zinc/62/11/20/518621120.db2.gz XKEHODFYWGAYCY-CQSZACIVSA-N 1 0 288.391 2.466 50 30 CEEARO C=CCOc1ccc(Cl)cc1CN1CCO[C@@H](C[NH3+])C1 ZINC000067804364 519036853 /nfs/dbraw/zinc/03/68/53/519036853.db2.gz IXGSZGRARPOJBA-AWEZNQCLSA-N 1 0 296.798 2.064 50 30 CEEARO NC(=[NH2+])NN=Cc1cccc(OCc2ccccc2)c1 ZINC000017325581 629402394 /nfs/dbraw/zinc/40/23/94/629402394.db2.gz OYMSXHFUKGKODW-UHFFFAOYSA-N 1 0 268.320 2.083 50 30 CEEARO FC(F)(F)CCNC(NCc1ccco1)=[NH+]C1CC1 ZINC000081681687 806829225 /nfs/dbraw/zinc/82/92/25/806829225.db2.gz VKXVEXIRRVMQJF-UHFFFAOYSA-N 1 0 275.274 2.430 50 30 CEEARO CCC[NH+](/C=C/C=C(\C(C)=O)C(=O)OC)CCC ZINC000018086719 810692900 /nfs/dbraw/zinc/69/29/00/810692900.db2.gz BVUPRWDVOWAOBR-ZHSLHGDYSA-N 1 0 253.342 2.311 50 30 CEEARO C=C(CC[NH+](CC)CC)C(=O)NCCc1ccccn1 ZINC000585122284 813686607 /nfs/dbraw/zinc/68/66/07/813686607.db2.gz VHZJQTDXPWASQT-UHFFFAOYSA-N 1 0 275.396 2.028 50 30 CEEARO N#Cc1cc(C[NH2+][C@H]2CCCC[C@H]2CO)ccc1F ZINC000125346651 187180546 /nfs/dbraw/zinc/18/05/46/187180546.db2.gz BIQMCOHWEDKXMK-WFASDCNBSA-N 1 0 262.328 2.338 50 30 CEEARO Clc1ccc(OCC#CC[NH2+]C[C@H]2CCCO2)cc1 ZINC000004840337 343353438 /nfs/dbraw/zinc/35/34/38/343353438.db2.gz SFRVGFANGITNGW-OAHLLOKOSA-N 1 0 279.767 2.491 50 30 CEEARO COc1cc(C#N)ccc1C[NH2+][C@H](C)[C@@H]1CCCO1 ZINC000097374265 344245170 /nfs/dbraw/zinc/24/51/70/344245170.db2.gz HFQNEVRBBQEIAT-RISCZKNCSA-N 1 0 260.337 2.224 50 30 CEEARO CCCCO[C@@H]1C[C@H](NC(=[NH2+])NC2CC2)C1(C)C ZINC000170652572 344487423 /nfs/dbraw/zinc/48/74/23/344487423.db2.gz XPUPVKNSCVDHBP-NWDGAFQWSA-N 1 0 253.390 2.037 50 30 CEEARO Cc1ccn(CC[N@@H+](C)Cc2ccc(F)cc2)c(=O)c1C#N ZINC000189321225 344511761 /nfs/dbraw/zinc/51/17/61/344511761.db2.gz SHOSDFUUEQSCIV-UHFFFAOYSA-N 1 0 299.349 2.300 50 30 CEEARO CC[C@H](C)NC(=[NH2+])NCc1ccccc1N1CCCC1 ZINC000058213956 362613058 /nfs/dbraw/zinc/61/30/58/362613058.db2.gz MQXZGOPWLYUMHG-ZDUSSCGKSA-N 1 0 274.412 2.490 50 30 CEEARO Cc1nnc(NC[C@H](c2ccco2)[NH+](C)C)c(C#N)c1C ZINC000058245404 362615159 /nfs/dbraw/zinc/61/51/59/362615159.db2.gz XYOWUZCRZMERBV-CYBMUJFWSA-N 1 0 285.351 2.273 50 30 CEEARO N#Cc1cccc(C[NH2+][C@H]2CCN(CC(F)(F)F)C2)c1 ZINC000057976032 362603853 /nfs/dbraw/zinc/60/38/53/362603853.db2.gz CUVASCIOPCEFPY-ZDUSSCGKSA-N 1 0 283.297 2.284 50 30 CEEARO Cn1cc([C@@H]2OCC[C@@H]2C[NH2+]CC(C)(C)CCC#N)cn1 ZINC000084325867 539504411 /nfs/dbraw/zinc/50/44/11/539504411.db2.gz FSAZWMFHTPYIRR-UKRRQHHQSA-N 1 0 290.411 2.417 50 30 CEEARO C[NH+]=C(NCCCc1ccc(N(C)C)cc1)NC1CC1 ZINC000072270953 363123616 /nfs/dbraw/zinc/12/36/16/363123616.db2.gz VGDDZQMBWMNUSO-UHFFFAOYSA-N 1 0 274.412 2.013 50 30 CEEARO Cc1cnn(CC[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000072267511 363124004 /nfs/dbraw/zinc/12/40/04/363124004.db2.gz NNJRWCRNBOGCPH-UHFFFAOYSA-N 1 0 279.347 2.106 50 30 CEEARO CCCC[NH+]=C(NCCOC)NCc1ccccc1 ZINC000072271814 363124617 /nfs/dbraw/zinc/12/46/17/363124617.db2.gz KFLDARRVJHMTFZ-UHFFFAOYSA-N 1 0 263.385 2.168 50 30 CEEARO CCOc1ccc(Cl)cc1CCNC(=[NH2+])N(C)C ZINC000158332779 188370017 /nfs/dbraw/zinc/37/00/17/188370017.db2.gz ZSZBANJMANDHKM-UHFFFAOYSA-N 1 0 269.776 2.158 50 30 CEEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(COC(C)C)CC1 ZINC000670463129 540423195 /nfs/dbraw/zinc/42/31/95/540423195.db2.gz UXEVUGOANXETEU-INIZCTEOSA-N 1 0 294.439 2.300 50 30 CEEARO C[C@@H](C(=O)c1ccc(Cl)cc1)[n+]1cccc(C(N)=O)c1 ZINC000001955970 361225330 /nfs/dbraw/zinc/22/53/30/361225330.db2.gz PCTIAOQKXUKGCY-JTQLQIEISA-O 1 0 289.742 2.170 50 30 CEEARO COc1ccc(C(=O)C[n+]2ccc(C)cc2)c(OC)c1 ZINC000002529513 361237651 /nfs/dbraw/zinc/23/76/51/361237651.db2.gz SLWAGPSBQGPJDO-UHFFFAOYSA-N 1 0 272.324 2.183 50 30 CEEARO C=CCOc1ccc(C[NH2+]C(C)(C)CO)cc1OC ZINC000004670798 361325136 /nfs/dbraw/zinc/32/51/36/361325136.db2.gz INCUPQQTLGNUKG-UHFFFAOYSA-N 1 0 265.353 2.121 50 30 CEEARO Cc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004557402 361322183 /nfs/dbraw/zinc/32/21/83/361322183.db2.gz XZLCGZQAIWSVJK-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO CN(C)C=[N+](C)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000005173989 361332129 /nfs/dbraw/zinc/33/21/29/361332129.db2.gz BAORLHWQIUDVER-UHFFFAOYSA-N 1 0 293.346 2.199 50 30 CEEARO C=CCN1C(=O)CC[C@@H]1CC[NH2+]Cc1ccccc1 ZINC000011784144 361364488 /nfs/dbraw/zinc/36/44/88/361364488.db2.gz GZCNJSVEAZQYGI-OAHLLOKOSA-N 1 0 258.365 2.343 50 30 CEEARO C#C[C@](C)(CC)OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012421459 361384129 /nfs/dbraw/zinc/38/41/29/361384129.db2.gz WTMIQVNDQDCELX-ZWKOTPCHSA-N 1 0 287.403 2.224 50 30 CEEARO N#Cc1ccnc(N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000019802843 361557122 /nfs/dbraw/zinc/55/71/22/361557122.db2.gz QEPTXQSCEGISCC-UHFFFAOYSA-N 1 0 278.359 2.275 50 30 CEEARO Nc1ccc(C(=[NH2+])NOC(=O)c2ccc(Cl)cc2)cc1 ZINC000095494829 364392132 /nfs/dbraw/zinc/39/21/32/364392132.db2.gz IXAYTQLAXRRFKC-UHFFFAOYSA-N 1 0 289.722 2.400 50 30 CEEARO C[NH+](C)CCN(C(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000170600346 367384837 /nfs/dbraw/zinc/38/48/37/367384837.db2.gz NQSMQLDTUZNMQK-UHFFFAOYSA-N 1 0 272.352 2.116 50 30 CEEARO CN(C(=[NH2+])NCCCc1cc(F)cc(F)c1)C1CC1 ZINC000225574681 370305500 /nfs/dbraw/zinc/30/55/00/370305500.db2.gz VBSCQOZWUHZWKO-UHFFFAOYSA-N 1 0 267.323 2.306 50 30 CEEARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccc(C#N)c1 ZINC000248154414 371164742 /nfs/dbraw/zinc/16/47/42/371164742.db2.gz VDHOYJMAPOLDPW-JKSUJKDBSA-N 1 0 283.375 2.257 50 30 CEEARO CC[NH+]1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 ZINC000006759167 394460760 /nfs/dbraw/zinc/46/07/60/394460760.db2.gz CESQHLQIFZFYDY-UHFFFAOYSA-N 1 0 284.407 2.282 50 30 CEEARO C#CC1(OC[C@@H](O)C[N@H+]2CCC[C@H](C)C2)CCCCC1 ZINC000035075003 394493758 /nfs/dbraw/zinc/49/37/58/394493758.db2.gz LJPVWHUZPIPINF-HOTGVXAUSA-N 1 0 279.424 2.432 50 30 CEEARO CN(Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccncc1 ZINC000058032743 394564078 /nfs/dbraw/zinc/56/40/78/394564078.db2.gz IBJIRSZCRQDBDS-IAGOWNOFSA-N 1 0 281.359 2.387 50 30 CEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCc1cccs1 ZINC000012037187 400105310 /nfs/dbraw/zinc/10/53/10/400105310.db2.gz IHNHFFAKFMYWPD-CYBMUJFWSA-N 1 0 278.421 2.447 50 30 CEEARO C=CCOc1c(C[NH2+]CCCO)cccc1OCC ZINC000004705117 170002533 /nfs/dbraw/zinc/00/25/33/170002533.db2.gz YEXOKIOIYYNDAX-UHFFFAOYSA-N 1 0 265.353 2.122 50 30 CEEARO Cc1n(C)cc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000004951169 170044740 /nfs/dbraw/zinc/04/47/40/170044740.db2.gz NMQAGLQYTUIDLC-UHFFFAOYSA-N 1 0 294.172 2.266 50 30 CEEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCCC[C@H](SCC)C1 ZINC000071899671 176293584 /nfs/dbraw/zinc/29/35/84/176293584.db2.gz RIQBLBMEUQTHTB-STQMWFEESA-N 1 0 270.442 2.285 50 30 CEEARO CC[C@H]1CCCC[N@@H+]1CCNc1nccnc1C#N ZINC000071904592 176295503 /nfs/dbraw/zinc/29/55/03/176295503.db2.gz FAWAPQBAPQJUOY-LBPRGKRZSA-N 1 0 259.357 2.025 50 30 CEEARO C#CC[NH2+][C@H]1CCOc2ccc(Br)cc21 ZINC000037184913 275384693 /nfs/dbraw/zinc/38/46/93/275384693.db2.gz ZFTAODXBBWCGTN-NSHDSACASA-N 1 0 266.138 2.496 50 30 CEEARO CC[C@@H]1CCCC[N@@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000042978369 280247611 /nfs/dbraw/zinc/24/76/11/280247611.db2.gz WODHXFZLRWGYJF-HIFRSBDPSA-N 1 0 263.385 2.059 50 30 CEEARO CN(C)C(=[NH+]C[C@@H](c1c(F)cccc1F)N(C)C)N(C)C ZINC000242178791 288929864 /nfs/dbraw/zinc/92/98/64/288929864.db2.gz XAYJMJOVRHBGLQ-ZDUSSCGKSA-N 1 0 298.381 2.047 50 30 CEEARO C#CCN(C)C(=O)CC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000952869086 815071587 /nfs/dbraw/zinc/07/15/87/815071587.db2.gz WFWKBQKBBSOJOD-UHFFFAOYSA-N 1 0 250.386 2.025 50 30 CEEARO C=C(C)CN1CC[NH+](C2CSCCSC2)CC1 ZINC000952872091 815072397 /nfs/dbraw/zinc/07/23/97/815072397.db2.gz JISNGGJPBXLBCI-UHFFFAOYSA-N 1 0 272.483 2.029 50 30 CEEARO C=CCc1cc(CN2CC(O)C2)ccc1OC(C)C ZINC000820505633 810554056 /nfs/dbraw/zinc/55/40/56/810554056.db2.gz JJSKVPKNNPXHJZ-UHFFFAOYSA-N 1 0 261.365 2.379 50 30 CEEARO C=C(C)C[C@@H](C)C(=O)N1C[C@]2(C)C[N@H+](C)C[C@]2(C)C1 ZINC000585128485 813693462 /nfs/dbraw/zinc/69/34/62/813693462.db2.gz CFYWECFQODCXJY-BMFZPTHFSA-N 1 0 264.413 2.389 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cccc(C)c1 ZINC000036100473 361827197 /nfs/dbraw/zinc/82/71/97/361827197.db2.gz PCFXSKOIRYOQMP-KRWDZBQOSA-N 1 0 293.407 2.007 50 30 CEEARO COc1cccc(C2(C#N)CC[NH+](C)CC2)c1OC ZINC000001682983 539194930 /nfs/dbraw/zinc/19/49/30/539194930.db2.gz JMOROOWLQBIOLM-UHFFFAOYSA-N 1 0 260.337 2.191 50 30 CEEARO CNC(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)=[NH+]C ZINC000170656575 344487924 /nfs/dbraw/zinc/48/79/24/344487924.db2.gz YNWBXCFHRQTIIM-BDAKNGLRSA-N 1 0 251.296 2.150 50 30 CEEARO C[C@@H]1C[C@@H](CCNC(=[NH2+])N2CCCCCC2)CCO1 ZINC000195559389 344521988 /nfs/dbraw/zinc/52/19/88/344521988.db2.gz CKOMUQSZIGCKFK-KGLIPLIRSA-N 1 0 267.417 2.382 50 30 CEEARO C=CC[C@H](C)[C@H](C)[NH2+][C@@H](C)[C@H](C)N1CCOCC1 ZINC000239654500 344609344 /nfs/dbraw/zinc/60/93/44/344609344.db2.gz BOBYWLFRNUFRSU-AJNGGQMLSA-N 1 0 254.418 2.286 50 30 CEEARO C=CC[C@H](C)[C@H](C)[NH2+][C@H](C)[C@@H](C)N1CCOCC1 ZINC000239654501 344609469 /nfs/dbraw/zinc/60/94/69/344609469.db2.gz BOBYWLFRNUFRSU-BYNSBNAKSA-N 1 0 254.418 2.286 50 30 CEEARO N#Cc1ccc(OCCN2CCC([NH+]3CCCC3)CC2)cc1 ZINC000051952029 362452221 /nfs/dbraw/zinc/45/22/21/362452221.db2.gz MRYIDWYGCDDYRV-UHFFFAOYSA-N 1 0 299.418 2.497 50 30 CEEARO N#CCCC[NH+]1CCC(C(=O)N2CCCCC2)CC1 ZINC000053095809 362481158 /nfs/dbraw/zinc/48/11/58/362481158.db2.gz WHBXPPOGAGPRDT-UHFFFAOYSA-N 1 0 263.385 2.015 50 30 CEEARO N#C[C@H]1CCCN(CC[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000252510086 344640003 /nfs/dbraw/zinc/64/00/03/344640003.db2.gz ZBDJPSBEFAQZED-QGZVFWFLSA-N 1 0 298.434 2.044 50 30 CEEARO CCn1nccc1[C@@H]1OCCC[C@H]1C[NH+]1CC(CC#N)C1 ZINC000597204536 346148406 /nfs/dbraw/zinc/14/84/06/346148406.db2.gz ZMTYOOFAHGCMDW-GOEBONIOSA-N 1 0 288.395 2.216 50 30 CEEARO CS[C@H]1CN(Cc2ccc(C)c(C#N)c2)C[C@H]1[NH+](C)C ZINC000599337723 346501548 /nfs/dbraw/zinc/50/15/48/346501548.db2.gz GWWBHWVHTVMCRA-CVEARBPZSA-N 1 0 289.448 2.344 50 30 CEEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc(N(C)C)nc2)C1 ZINC000091350698 180137896 /nfs/dbraw/zinc/13/78/96/180137896.db2.gz FOKAVFGEQJKNCR-KRWDZBQOSA-N 1 0 289.423 2.298 50 30 CEEARO COCC[C@@]1(CO)CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000091391180 180144981 /nfs/dbraw/zinc/14/49/81/180144981.db2.gz HNNRQNPGUVRXIC-KRWDZBQOSA-N 1 0 288.391 2.169 50 30 CEEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cncn2C2CC2)C1 ZINC000091410625 180149075 /nfs/dbraw/zinc/14/90/75/180149075.db2.gz LISDTAMKPUBCBF-MRXNPFEDSA-N 1 0 275.396 2.369 50 30 CEEARO CCNC(NCc1ccc(OC)c(Cl)c1)=[NH+]CC ZINC000130702389 365981090 /nfs/dbraw/zinc/98/10/90/365981090.db2.gz MSNNHMVGOVXLCQ-UHFFFAOYSA-N 1 0 269.776 2.424 50 30 CEEARO COc1ccc(NC(=[NH2+])NCCCn2cc(C)cn2)cc1 ZINC000069972128 363016384 /nfs/dbraw/zinc/01/63/84/363016384.db2.gz WQCMSCNMBBNJSD-UHFFFAOYSA-N 1 0 287.367 2.017 50 30 CEEARO CCCC[NH+]=C(NCCOC)NCCc1cccs1 ZINC000072271823 363123817 /nfs/dbraw/zinc/12/38/17/363123817.db2.gz IRPBPEKJLQIHOY-UHFFFAOYSA-N 1 0 283.441 2.272 50 30 CEEARO N#CC[C@@]1(O)CC[N@H+](Cc2ccccc2C2CC2)C1 ZINC000585089229 540344833 /nfs/dbraw/zinc/34/48/33/540344833.db2.gz SLPPPOAHXDPEEV-MRXNPFEDSA-N 1 0 256.349 2.414 50 30 CEEARO CN(C)C(=[NH+]CCc1cc2ccccc2[nH]1)N(C)C ZINC000135109182 366395870 /nfs/dbraw/zinc/39/58/70/366395870.db2.gz JYLMXPRAZOQDHV-UHFFFAOYSA-N 1 0 258.369 2.190 50 30 CEEARO O[C@@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccnc1 ZINC000000510382 361183307 /nfs/dbraw/zinc/18/33/07/361183307.db2.gz QVAPLHWCWZKASO-IBGZPJMESA-N 1 0 292.382 2.417 50 30 CEEARO COc1ccc(N=C([NH+]=CN(C)C)SC)cc1 ZINC000001395694 361203161 /nfs/dbraw/zinc/20/31/61/361203161.db2.gz CQONABREHHFFHP-UHFFFAOYSA-O 1 0 252.363 2.127 50 30 CEEARO Cc1cccc[n+]1CC(=O)c1ccccc1[N+](=O)[O-] ZINC000001598300 361211129 /nfs/dbraw/zinc/21/11/29/361211129.db2.gz KCHBRFLCDWIWIU-UHFFFAOYSA-N 1 0 257.269 2.074 50 30 CEEARO C[N+]1(CC(=O)c2ccc(Br)cc2)CCOCC1 ZINC000001664823 361214637 /nfs/dbraw/zinc/21/46/37/361214637.db2.gz BBRSOWCQORKGLC-UHFFFAOYSA-N 1 0 299.188 2.109 50 30 CEEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1 ZINC000001833237 361223941 /nfs/dbraw/zinc/22/39/41/361223941.db2.gz QLXGTIAUSFXDJE-UHFFFAOYSA-N 1 0 288.298 2.173 50 30 CEEARO C#C[C@@](C)(CC)OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012421458 361384571 /nfs/dbraw/zinc/38/45/71/361384571.db2.gz WTMIQVNDQDCELX-ROUUACIJSA-N 1 0 287.403 2.224 50 30 CEEARO C#CCNC(=O)N1CCC(CC[N@H+]2CCCC[C@H]2C)CC1 ZINC000095418353 364367842 /nfs/dbraw/zinc/36/78/42/364367842.db2.gz LIZOUKVLCCSRMG-OAHLLOKOSA-N 1 0 291.439 2.306 50 30 CEEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1scnc1C ZINC000095429455 364372160 /nfs/dbraw/zinc/37/21/60/364372160.db2.gz AELIEJHBKAQEIO-NSHDSACASA-N 1 0 280.393 2.342 50 30 CEEARO C[C@@H]([NH2+]CCCC#N)c1ccc(-n2ccnn2)cc1 ZINC000097230808 364482614 /nfs/dbraw/zinc/48/26/14/364482614.db2.gz AIHCUVAVXYXYNW-GFCCVEGCSA-N 1 0 255.325 2.222 50 30 CEEARO Cc1cc(C)n(C[C@@H](C)CNC(=[NH2+])N2CCC[C@@H](C)C2)n1 ZINC000104174910 364682415 /nfs/dbraw/zinc/68/24/15/364682415.db2.gz NBAGXEICXVVNDH-OLZOCXBDSA-N 1 0 291.443 2.183 50 30 CEEARO C[C@H]1C[N@@H+](C2CCN(c3ccc(C#N)cc3)CC2)CCO1 ZINC000241774124 370784965 /nfs/dbraw/zinc/78/49/65/370784965.db2.gz RNGPHYXEGDLLSK-AWEZNQCLSA-N 1 0 285.391 2.248 50 30 CEEARO N#CC1(c2ccccc2)CC[NH+](CCN2CCCC2=O)CC1 ZINC000244866623 370800658 /nfs/dbraw/zinc/80/06/58/370800658.db2.gz VZGUGPHQTCTVKE-UHFFFAOYSA-N 1 0 297.402 2.166 50 30 CEEARO CC1=C[C@H](C)[C@@H](COC(=O)C[N+]2(C)CCOCC2)[C@@H](C)C1 ZINC000169703103 367370977 /nfs/dbraw/zinc/37/09/77/367370977.db2.gz IQEPDWNNDXWUOP-HRCADAONSA-N 1 0 296.431 2.245 50 30 CEEARO N#Cc1csc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)c1 ZINC000188407836 369351202 /nfs/dbraw/zinc/35/12/02/369351202.db2.gz HZXMHPFWHJDTOG-CYBMUJFWSA-N 1 0 272.377 2.481 50 30 CEEARO Cc1cc(F)cc(C(=O)NCC2CC[NH+](CCO)CC2)c1 ZINC000330491319 394615908 /nfs/dbraw/zinc/61/59/08/394615908.db2.gz PBGUZOXXAIWGBV-UHFFFAOYSA-N 1 0 294.370 2.143 50 30 CEEARO N#Cc1ccc(N2CC[N@@H+]3CCCC[C@@H]3C2)c(F)c1 ZINC000083420591 394640800 /nfs/dbraw/zinc/64/08/00/394640800.db2.gz WQJOMPOBLPRQCS-CYBMUJFWSA-N 1 0 259.328 2.372 50 30 CEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1F)[C@H](C)CC ZINC000104973753 400262052 /nfs/dbraw/zinc/26/20/52/400262052.db2.gz JRPJZNCIFXEOGF-GDBMZVCRSA-N 1 0 293.382 2.437 50 30 CEEARO C=CC[C@@H]([NH2+]CCCO)c1cccc(OC)c1OC ZINC000002593297 169814915 /nfs/dbraw/zinc/81/49/15/169814915.db2.gz GLOPDOLNLGPJIP-CYBMUJFWSA-N 1 0 265.353 2.293 50 30 CEEARO C=CC[NH2+]CCOCCOc1ccc(OCC)cc1 ZINC000003461015 169889767 /nfs/dbraw/zinc/88/97/67/169889767.db2.gz JLMSVLJUFBLVCW-UHFFFAOYSA-N 1 0 265.353 2.256 50 30 CEEARO Cc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000004954734 170045201 /nfs/dbraw/zinc/04/52/01/170045201.db2.gz FKMSSXYHJCKZSV-UHFFFAOYSA-N 1 0 270.336 2.495 50 30 CEEARO C[NH+](C)CCCNc1oc(-c2ccco2)nc1C#N ZINC000006637620 170220893 /nfs/dbraw/zinc/22/08/93/170220893.db2.gz HAJDWUOFXMUNKO-UHFFFAOYSA-N 1 0 260.297 2.170 50 30 CEEARO C[N+](=O)Cc1ccc(OCc2nnsc2Cl)cc1 ZINC000029763696 171608880 /nfs/dbraw/zinc/60/88/80/171608880.db2.gz OBYIWFCFQKYGNL-GIDUJCDVSA-N 1 0 283.740 2.330 50 30 CEEARO C#CCN(C)C(=O)c1cc(C[NH+](CC)CC)c(CC)o1 ZINC000055280915 518253942 /nfs/dbraw/zinc/25/39/42/518253942.db2.gz IWSVHYPTEKQFIM-UHFFFAOYSA-N 1 0 276.380 2.389 50 30 CEEARO N#CCNC(=O)C[N@@H+]1CCCC2(C1)CCCCCC2 ZINC000098015867 534674270 /nfs/dbraw/zinc/67/42/70/534674270.db2.gz KCLZDGFWEHOMRK-UHFFFAOYSA-N 1 0 263.385 2.063 50 30 CEEARO C=CCn1c(C[NH3+])nnc1SCc1nc(C)sc1C ZINC000426580671 527320989 /nfs/dbraw/zinc/32/09/89/527320989.db2.gz GLDUVZNAFHNFDD-UHFFFAOYSA-N 1 0 295.437 2.288 50 30 CEEARO N#C[C@@H]1CC[C@@H]([NH2+]Cc2cnc(Br)cn2)C1 ZINC000864086964 646892779 /nfs/dbraw/zinc/89/27/79/646892779.db2.gz MKRLTMZUGIZHJD-RKDXNWHRSA-N 1 0 281.157 2.021 50 30 CEEARO C#CCCC1(CCC(=O)N[C@@H](C)C[NH+]2CCCCC2)N=N1 ZINC000952883712 815077946 /nfs/dbraw/zinc/07/79/46/815077946.db2.gz YXUNWTZJKODWQI-AWEZNQCLSA-N 1 0 290.411 2.333 50 30 CEEARO C=CCc1ccc(OCCCN2CC[NH2+]CC2)c(OC)c1 ZINC000020272585 810770881 /nfs/dbraw/zinc/77/08/81/810770881.db2.gz PYMWXTZKYSKLAU-UHFFFAOYSA-N 1 0 290.407 2.098 50 30 CEEARO CCCCO/C=C/C#C[C@]1(O)C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000001871492 343351791 /nfs/dbraw/zinc/35/17/91/343351791.db2.gz MBUQRHNOWHNVIX-WXYGJPRGSA-N 1 0 265.397 2.411 50 30 CEEARO C[NH+]=C(NCC[C@H](C)OC)N[C@@H](C)c1ccccc1 ZINC000065502965 343698621 /nfs/dbraw/zinc/69/86/21/343698621.db2.gz YYENDZAKLKQGFZ-STQMWFEESA-N 1 0 263.385 2.338 50 30 CEEARO C[C@@H]1C[N@@H+](CCCCNc2cnccc2C#N)C[C@H](C)O1 ZINC000091736637 344171220 /nfs/dbraw/zinc/17/12/20/344171220.db2.gz ZLUKXHSRYHOHCW-OKILXGFUSA-N 1 0 288.395 2.255 50 30 CEEARO COc1cccc(/C=C/C(=O)CC[NH+](C)C)c1OC ZINC000096026383 344238629 /nfs/dbraw/zinc/23/86/29/344238629.db2.gz SVVRNPRLNGNXBL-CMDGGOBGSA-N 1 0 263.337 2.238 50 30 CEEARO C#CC[NH+]1CCC(C(=O)Nc2ccccc2C)CC1 ZINC000050024888 362389548 /nfs/dbraw/zinc/38/95/48/362389548.db2.gz HVIPUIHPZMLYID-UHFFFAOYSA-N 1 0 256.349 2.279 50 30 CEEARO [NH2+]=C(NCC[C@H]1CCCO1)Nc1ccc2c(c1)CCC2 ZINC000225546070 344545800 /nfs/dbraw/zinc/54/58/00/344545800.db2.gz ATSPGVCWFIBOAZ-OAHLLOKOSA-N 1 0 273.380 2.471 50 30 CEEARO C[C@@H](CN1CCN(c2ccc(C#N)cc2)CC1)[NH+]1CCCC1 ZINC000244893030 136592722 /nfs/dbraw/zinc/59/27/22/136592722.db2.gz YUALRKQCLANMDH-INIZCTEOSA-N 1 0 298.434 2.165 50 30 CEEARO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3ncc[nH]3)C2)c(F)c1 ZINC000068991184 362951540 /nfs/dbraw/zinc/95/15/40/362951540.db2.gz FKJRWZZBPJXTTG-ZDUSSCGKSA-N 1 0 299.353 2.179 50 30 CEEARO CCN1CC2(CC1=O)CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000072423495 363134597 /nfs/dbraw/zinc/13/45/97/363134597.db2.gz ABSYEQWGHNBTSV-UHFFFAOYSA-N 1 0 297.402 2.393 50 30 CEEARO CCOCCCNC(NCc1sccc1C)=[NH+]C ZINC000073481885 363221773 /nfs/dbraw/zinc/22/17/73/363221773.db2.gz CFKVDOVPZFHNAK-UHFFFAOYSA-N 1 0 269.414 2.148 50 30 CEEARO N#Cc1ccc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)cc1 ZINC000042797460 283146958 /nfs/dbraw/zinc/14/69/58/283146958.db2.gz VIQSZXCIVOOFFY-MRXNPFEDSA-N 1 0 293.374 2.107 50 30 CEEARO N#Cc1cccc(N2CC[C@@H]([NH+]3CCCCC3)C2)n1 ZINC000080119389 283209469 /nfs/dbraw/zinc/20/94/69/283209469.db2.gz CAIHOOWVAGUANH-CQSZACIVSA-N 1 0 256.353 2.018 50 30 CEEARO C[C@@H](C[N@@H+]1CCn2nc(C#N)cc2C1)c1ccccc1 ZINC000670442916 540411948 /nfs/dbraw/zinc/41/19/48/540411948.db2.gz CGIQUUFCFCWQDQ-ZDUSSCGKSA-N 1 0 266.348 2.374 50 30 CEEARO Cc1cc[n+](CC(=O)[C@H](C#N)c2ccccc2)cc1 ZINC000003316174 361273583 /nfs/dbraw/zinc/27/35/83/361273583.db2.gz NBRMCUWXRIMXLD-OAHLLOKOSA-N 1 0 251.309 2.159 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cccc(OC)c1 ZINC000011910310 361368896 /nfs/dbraw/zinc/36/88/96/361368896.db2.gz BLOUPYIFWBOGGT-HNNXBMFYSA-N 1 0 288.391 2.352 50 30 CEEARO C=CCNC(=O)C[N@@H+](C)[C@@H]1CCCc2ccccc21 ZINC000016694371 361495753 /nfs/dbraw/zinc/49/57/53/361495753.db2.gz YZBNMUFAMMLZRA-OAHLLOKOSA-N 1 0 258.365 2.298 50 30 CEEARO Cc1nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH]c(=O)c1C ZINC000020064256 361577540 /nfs/dbraw/zinc/57/75/40/361577540.db2.gz MRPZSGIWGHKYFH-UHFFFAOYSA-N 1 0 291.742 2.098 50 30 CEEARO CC[NH+]=C(NCc1noc(C)n1)N[C@@H]1CCC[C@@H](CC)C1 ZINC000088965655 363926971 /nfs/dbraw/zinc/92/69/71/363926971.db2.gz NXOZSFWKFJVILF-CHWSQXEVSA-N 1 0 293.415 2.402 50 30 CEEARO CC[NH+]=C(NCCC1=CCOCC1)N[C@@H]1CCCSC1 ZINC000095974272 364396111 /nfs/dbraw/zinc/39/61/11/364396111.db2.gz OIFNBCUYZVNRAE-CQSZACIVSA-N 1 0 297.468 2.174 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)[C@@H]1CCCO1 ZINC000097111532 364455204 /nfs/dbraw/zinc/45/52/04/364455204.db2.gz MPDGKIXQPHIBTH-DOMZBBRYSA-N 1 0 260.337 2.094 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]2CCCCC[C@@H]2C(N)=O)c1 ZINC000097113896 364456946 /nfs/dbraw/zinc/45/69/46/364456946.db2.gz DEJCFURFHJYIFI-LSDHHAIUSA-N 1 0 271.364 2.082 50 30 CEEARO CCN/C(=[NH+]\CC)N(C)Cc1csc([C@H](C)OC)n1 ZINC000097229795 364482649 /nfs/dbraw/zinc/48/26/49/364482649.db2.gz MHIRULVUELUOTD-JTQLQIEISA-N 1 0 284.429 2.268 50 30 CEEARO CNC(=[NH2+])N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000097229893 364483253 /nfs/dbraw/zinc/48/32/53/364483253.db2.gz HXQWBCLIWMDBDU-LLVKDONJSA-N 1 0 287.285 2.023 50 30 CEEARO C#CCCCCCC[N@H+]1CCN(C)[C@H](c2nc(C)no2)C1 ZINC000583651979 367078487 /nfs/dbraw/zinc/07/84/87/367078487.db2.gz XMMPTMWHNSVQBO-HNNXBMFYSA-N 1 0 290.411 2.250 50 30 CEEARO CCNC(NCC(C)(C)CC1CCOCC1)=[NH+]CC ZINC000195540389 370138427 /nfs/dbraw/zinc/13/84/27/370138427.db2.gz RPILNSPSOYVMNW-UHFFFAOYSA-N 1 0 269.433 2.404 50 30 CEEARO C[C@H]([N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1)C1(C)CC1 ZINC000229863473 370433474 /nfs/dbraw/zinc/43/34/74/370433474.db2.gz VBWRFZLTXRBUJN-DZGCQCFKSA-N 1 0 288.391 2.418 50 30 CEEARO C=C(C)C[NH+]1CCC(NC(=O)NCC(C)(C)C)CC1 ZINC000071879800 394590331 /nfs/dbraw/zinc/59/03/31/394590331.db2.gz HLMZHVZRULZXIB-UHFFFAOYSA-N 1 0 267.417 2.372 50 30 CEEARO C=CC[NH+]1CCC(NC(=O)Cc2cccs2)CC1 ZINC000096182314 394677112 /nfs/dbraw/zinc/67/71/12/394677112.db2.gz NBYVDRFUKHFPLZ-UHFFFAOYSA-N 1 0 264.394 2.057 50 30 CEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCc1cccs1 ZINC000012037182 400105908 /nfs/dbraw/zinc/10/59/08/400105908.db2.gz IHNHFFAKFMYWPD-ZDUSSCGKSA-N 1 0 278.421 2.447 50 30 CEEARO CCc1noc(C)c1NC(=O)N1CC[C@@H]2CC[N@H+](C)C[C@@H]21 ZINC000328587129 400343305 /nfs/dbraw/zinc/34/33/05/400343305.db2.gz RFRVDWWULTYZGG-AAEUAGOBSA-N 1 0 292.383 2.117 50 30 CEEARO COCCCNC(=O)C[N@@H+]1CC[C@H](C)C2(CCC2)C1 ZINC000328586921 292283732 /nfs/dbraw/zinc/28/37/32/292283732.db2.gz PXFIHQRDEVVTPM-ZDUSSCGKSA-N 1 0 268.401 2.492 50 30 CEEARO CC[NH+](CC)CC#CCN1C[C@H](c2ccccc2)CC1=O ZINC000001839618 169758971 /nfs/dbraw/zinc/75/89/71/169758971.db2.gz NKWPTFNQUUPDDH-QGZVFWFLSA-N 1 0 284.403 2.348 50 30 CEEARO C[C@@](C#N)(NC(=O)C[NH+]1CCCCCCC1)C1CC1 ZINC000007016535 170262444 /nfs/dbraw/zinc/26/24/44/170262444.db2.gz JRQFDJBJIUOAPM-HNNXBMFYSA-N 1 0 263.385 2.061 50 30 CEEARO C[NH+](C)CCn1c(N)c(C#N)c2c(c1=S)CCCC2 ZINC000009303179 170370730 /nfs/dbraw/zinc/37/07/30/170370730.db2.gz YIUKBFAEAKNZPC-UHFFFAOYSA-N 1 0 276.409 2.112 50 30 CEEARO CC[N@H+](C)[C@H]1CCN(c2cc(C)nc(C)c2C#N)C1 ZINC000170088742 414834531 /nfs/dbraw/zinc/83/45/31/414834531.db2.gz JSHWEOKHNSEDKZ-ZDUSSCGKSA-N 1 0 258.369 2.101 50 30 CEEARO N#Cc1cccc(C[NH2+]CCNC(=O)Cc2ccccc2)c1 ZINC000069893200 175860396 /nfs/dbraw/zinc/86/03/96/175860396.db2.gz YHOLVGSFLSFINX-UHFFFAOYSA-N 1 0 293.370 2.007 50 30 CEEARO N#Cc1c(CN2CC[NH+](C3CC3)CC2)cn2ccccc12 ZINC000071836945 176274226 /nfs/dbraw/zinc/27/42/26/176274226.db2.gz GKOBUIVPVZVQGO-UHFFFAOYSA-N 1 0 280.375 2.091 50 30 CEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@H]2Cn2cncn2)cc1 ZINC000071876174 176285506 /nfs/dbraw/zinc/28/55/06/176285506.db2.gz QMCMHJJIPKNARW-INIZCTEOSA-N 1 0 281.363 2.204 50 30 CEEARO CN(c1cccnn1)C1CC[NH+]([C@H]2CC[C@@H](C#N)C2)CC1 ZINC000278651115 263049253 /nfs/dbraw/zinc/04/92/53/263049253.db2.gz PUJVHYKOGNCOFB-HIFRSBDPSA-N 1 0 285.395 2.069 50 30 CEEARO Cn1c(-c2ccc(C#N)cc2)c[n+]2cc(C#N)ccc12 ZINC000000337724 280180829 /nfs/dbraw/zinc/18/08/29/280180829.db2.gz SJLMRESIRUCXBT-UHFFFAOYSA-N 1 0 259.292 2.174 50 30 CEEARO [NH3+]CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 ZINC000080053835 303371893 /nfs/dbraw/zinc/37/18/93/303371893.db2.gz OCCYFTDHSHTFER-UHFFFAOYSA-N 1 0 276.339 2.282 50 30 CEEARO O=C(C[n+]1ccccc1)Nc1nc2ccccc2s1 ZINC000002948081 326802363 /nfs/dbraw/zinc/80/23/63/326802363.db2.gz VLGMJRFLQJGUAA-UHFFFAOYSA-O 1 0 270.337 2.223 50 30 CEEARO C[C@H]([NH2+]CCOc1ccccc1C#N)C1CCOCC1 ZINC000096492053 533861119 /nfs/dbraw/zinc/86/11/19/533861119.db2.gz MIWPQFDYPHEROD-ZDUSSCGKSA-N 1 0 274.364 2.342 50 30 CEEARO C=CC[NH+](CC=C)C[C@@H](O)COCc1ccc(OC)cc1 ZINC000065564842 518770755 /nfs/dbraw/zinc/77/07/55/518770755.db2.gz KVDRLUFEYNIJIP-MRXNPFEDSA-N 1 0 291.391 2.247 50 30 CEEARO CC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@@H](C)C1 ZINC000004184516 528145848 /nfs/dbraw/zinc/14/58/48/528145848.db2.gz IQEPDWNNDXWUOP-JYJNAYRXSA-N 1 0 296.431 2.245 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[N@H+](C[C@@H](C)O)C[C@H](C)O)CC1 ZINC000004021737 628136735 /nfs/dbraw/zinc/13/67/35/628136735.db2.gz CFRBNFMJILMTSX-IJEWVQPXSA-N 1 0 267.413 2.353 50 30 CEEARO CC(C)c1cc(CNC(NC2CC2)=[NH+]C2CC2)on1 ZINC000080882350 806733890 /nfs/dbraw/zinc/73/38/90/806733890.db2.gz CAHNTLYHEMWOJO-UHFFFAOYSA-N 1 0 262.357 2.158 50 30 CEEARO CNC(=[NH2+])NCCCc1ccc(Br)cc1F ZINC000095960026 185043447 /nfs/dbraw/zinc/04/34/47/185043447.db2.gz SVMWNTBPJXLLQB-UHFFFAOYSA-N 1 0 288.164 2.055 50 30 CEEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)c1 ZINC000095964204 185045079 /nfs/dbraw/zinc/04/50/79/185045079.db2.gz PEDGPDQQZHBDDZ-MRXNPFEDSA-N 1 0 266.348 2.419 50 30 CEEARO C[NH+](C)Cc1ccccc1CNc1nccnc1C#N ZINC000032565253 361743762 /nfs/dbraw/zinc/74/37/62/361743762.db2.gz PHMUXKBIRRHRFF-UHFFFAOYSA-N 1 0 267.336 2.022 50 30 CEEARO CC(C)=CC[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000032769916 361755828 /nfs/dbraw/zinc/75/58/28/361755828.db2.gz ZLCBXKJCPVLIDE-UHFFFAOYSA-N 1 0 256.353 2.041 50 30 CEEARO N#Cc1ccc(OCCC[NH+]2CCSCC2)cc1 ZINC000034674351 361793531 /nfs/dbraw/zinc/79/35/31/361793531.db2.gz BSCWBAVPAFKEBX-UHFFFAOYSA-N 1 0 262.378 2.376 50 30 CEEARO C[C@H]1COCCN1CCCOc1ccc(C#N)cc1 ZINC000035775926 361821958 /nfs/dbraw/zinc/82/19/58/361821958.db2.gz LLJDUTSNKYDZQR-ZDUSSCGKSA-N 1 0 260.337 2.048 50 30 CEEARO Nc1nc2ccccc2n1N=Cc1ccc([N+](=O)[O-])o1 ZINC000002393875 343351912 /nfs/dbraw/zinc/35/19/12/343351912.db2.gz ZPFPAYASEQZDLK-UHFFFAOYSA-N 1 0 271.236 2.002 50 30 CEEARO C[C@@](C#N)(NC(=O)C[NH2+][C@H]1CCCCC1(C)C)C1CC1 ZINC000097099837 344242810 /nfs/dbraw/zinc/24/28/10/344242810.db2.gz IGKZGQPBRXEFPR-BBRMVZONSA-N 1 0 277.412 2.353 50 30 CEEARO CCNC(NCc1ccn(-c2ccc(F)cc2)n1)=[NH+]CC ZINC000160332984 344458510 /nfs/dbraw/zinc/45/85/10/344458510.db2.gz BEGHNLXQWFWLQS-UHFFFAOYSA-N 1 0 289.358 2.086 50 30 CEEARO CC[N@H+](CCOc1cccc(C#N)c1)C[C@@H]1CCOC1 ZINC000052072851 362463574 /nfs/dbraw/zinc/46/35/74/362463574.db2.gz JYKPTUFFYYHCME-HNNXBMFYSA-N 1 0 274.364 2.295 50 30 CEEARO C[C@@H](c1cccc(-c2ncc(C#N)c(N)n2)c1)[NH+](C)C ZINC000065452519 362824527 /nfs/dbraw/zinc/82/45/27/362824527.db2.gz GMKYQLYLDVMGJR-JTQLQIEISA-N 1 0 267.336 2.220 50 30 CEEARO CC(C)C[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065538631 362833769 /nfs/dbraw/zinc/83/37/69/362833769.db2.gz FDAHDKDKQDUTOQ-ZDUSSCGKSA-N 1 0 258.369 2.343 50 30 CEEARO CN(C)c1ccc(CN2CCC[C@](C)(C#N)C2)cn1 ZINC000612406864 347880944 /nfs/dbraw/zinc/88/09/44/347880944.db2.gz VTCXPUBGTMCGTM-OAHLLOKOSA-N 1 0 258.369 2.273 50 30 CEEARO N#Cc1ccccc1CN1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000067690740 362919545 /nfs/dbraw/zinc/91/95/45/362919545.db2.gz VHKAIIDUSOONOS-INIZCTEOSA-N 1 0 255.365 2.134 50 30 CEEARO C#CC[NH+]1CCC(C(=O)N(CCC#N)CC(C)(C)C)CC1 ZINC000069841353 363007392 /nfs/dbraw/zinc/00/73/92/363007392.db2.gz QLAOJBNKQLAVMP-UHFFFAOYSA-N 1 0 289.423 2.120 50 30 CEEARO N#Cc1ccccc1OCC[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000070037126 363023128 /nfs/dbraw/zinc/02/31/28/363023128.db2.gz WUTQULVIOSIRML-INIZCTEOSA-N 1 0 296.374 2.298 50 30 CEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)[C@H](C)n1cccn1 ZINC000070018319 363021896 /nfs/dbraw/zinc/02/18/96/363021896.db2.gz IFISYMILGASBKX-KGLIPLIRSA-N 1 0 284.363 2.373 50 30 CEEARO CCCC[NH+]=C(NCCCOC)NCc1ccco1 ZINC000072271802 363124613 /nfs/dbraw/zinc/12/46/13/363124613.db2.gz SMFJHDDAKDEHFU-UHFFFAOYSA-N 1 0 267.373 2.151 50 30 CEEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCSCC2)cc1 ZINC000670452801 540415754 /nfs/dbraw/zinc/41/57/54/540415754.db2.gz AWIXVSPPQJPYJU-UHFFFAOYSA-N 1 0 275.417 2.358 50 30 CEEARO C=CCc1cc(Cl)ccc1OCC[NH2+]CCO ZINC000003002006 361261308 /nfs/dbraw/zinc/26/13/08/361261308.db2.gz PYQKZOMKCWMHRJ-UHFFFAOYSA-N 1 0 255.745 2.029 50 30 CEEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@@H](C(N)=O)C2)CC1 ZINC000008556029 361342861 /nfs/dbraw/zinc/34/28/61/361342861.db2.gz ULZJLLMMPZHISK-LSDHHAIUSA-N 1 0 262.397 2.486 50 30 CEEARO N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CC[NH2+]CC1 ZINC000021799762 361584848 /nfs/dbraw/zinc/58/48/48/361584848.db2.gz RETKWIZHHHAKRD-ZZXKWVIFSA-N 1 0 298.321 2.265 50 30 CEEARO C[C@H](O)[C@H]1CCC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097162211 364469221 /nfs/dbraw/zinc/46/92/21/364469221.db2.gz PTYPNEUNWQGRSO-JQWIXIFHSA-N 1 0 250.367 2.213 50 30 CEEARO C[C@H](C#N)NC(=O)[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000174322123 368010235 /nfs/dbraw/zinc/01/02/35/368010235.db2.gz YVTODHQTIJUYEM-UKRRQHHQSA-N 1 0 271.364 2.069 50 30 CEEARO C=CCn1cc(C[N@H+](C)CC[C@H]2CCCCO2)cn1 ZINC000215925938 370182588 /nfs/dbraw/zinc/18/25/88/370182588.db2.gz XRMRBTGEKFDEBR-OAHLLOKOSA-N 1 0 263.385 2.460 50 30 CEEARO N#Cc1ccccc1N1CCC[C@@H]([NH2+]C2CCOCC2)C1 ZINC000195531004 370137489 /nfs/dbraw/zinc/13/74/89/370137489.db2.gz IKOULLDYDNBLQW-MRXNPFEDSA-N 1 0 285.391 2.296 50 30 CEEARO [NH2+]=C(NCc1ccc(Cl)cn1)N1CCCCCC1 ZINC000195550239 370141142 /nfs/dbraw/zinc/14/11/42/370141142.db2.gz XHGITMHKLNMZRF-UHFFFAOYSA-N 1 0 266.776 2.426 50 30 CEEARO CN(C)C(=[NH+]Cc1ccc(Br)s1)N(C)C ZINC000252494249 371445072 /nfs/dbraw/zinc/44/50/72/371445072.db2.gz NPPSZPHEKWKCMR-UHFFFAOYSA-N 1 0 290.230 2.490 50 30 CEEARO C[C@H]1C[NH+](CCCCNc2cc(C#N)ccn2)C[C@H](C)O1 ZINC000283946341 375786092 /nfs/dbraw/zinc/78/60/92/375786092.db2.gz YEODSSUMMFQDPJ-KBPBESRZSA-N 1 0 288.395 2.255 50 30 CEEARO N#Cc1c[nH]c(C(=O)N[C@@H]2CCC[N@@H+](C3CCCC3)C2)c1 ZINC000299780167 379137507 /nfs/dbraw/zinc/13/75/07/379137507.db2.gz MLAQHUXAJHCRTM-CYBMUJFWSA-N 1 0 286.379 2.023 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@@H](C(N)=O)C2)CC1 ZINC000004022326 184528745 /nfs/dbraw/zinc/52/87/45/184528745.db2.gz ULZJLLMMPZHISK-HUUCEWRRSA-N 1 0 262.397 2.486 50 30 CEEARO CCOc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1F ZINC000225455274 130810857 /nfs/dbraw/zinc/81/08/57/130810857.db2.gz WODUFBIKLMPMAR-UHFFFAOYSA-N 1 0 267.348 2.204 50 30 CEEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@H](C(N)=O)C2)CC1 ZINC000004022325 394454230 /nfs/dbraw/zinc/45/42/30/394454230.db2.gz ULZJLLMMPZHISK-CABCVRRESA-N 1 0 262.397 2.486 50 30 CEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1OC)C1CC1 ZINC000036102900 394494832 /nfs/dbraw/zinc/49/48/32/394494832.db2.gz CMZHNTMVBHPPKY-INIZCTEOSA-N 1 0 291.391 2.223 50 30 CEEARO N#CCCC[N@@H+]1CCCN(c2ccc(C#N)cc2)CC1 ZINC000051851554 394556081 /nfs/dbraw/zinc/55/60/81/394556081.db2.gz WJJOXBFNQBYKAK-UHFFFAOYSA-N 1 0 268.364 2.374 50 30 CEEARO COc1ccccc1CNC1=[NH+]CCNC12CCCCC2 ZINC000046153119 400165198 /nfs/dbraw/zinc/16/51/98/400165198.db2.gz PIYSIINCOSFTMU-UHFFFAOYSA-N 1 0 287.407 2.489 50 30 CEEARO CC(C)c1ccccc1SCCN=NC(N)=[NH2+] ZINC000039930233 174174891 /nfs/dbraw/zinc/17/48/91/174174891.db2.gz GVTPCWLRLFRJTF-VIZOYTHASA-N 1 0 250.371 2.371 50 30 CEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccccc1 ZINC000005849247 260020696 /nfs/dbraw/zinc/02/06/96/260020696.db2.gz SPMJDENQLBKKAO-UHFFFAOYSA-N 1 0 299.286 2.267 50 30 CEEARO O=C1C[C@]23CCC[N@@H+]2CCc2cc4c(cc2C3C1=O)OCO4 ZINC000031739243 260142261 /nfs/dbraw/zinc/14/22/61/260142261.db2.gz FDWVASNYLQYPMN-KRWDZBQOSA-N 1 0 299.326 2.048 50 30 CEEARO N#Cc1ccccc1N1CC[NH+](C[C@H]2CCCCO2)CC1 ZINC000069562101 274928486 /nfs/dbraw/zinc/92/84/86/274928486.db2.gz PTNZTEVXZYKYCS-MRXNPFEDSA-N 1 0 285.391 2.249 50 30 CEEARO C=CC[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000004018228 275434783 /nfs/dbraw/zinc/43/47/83/275434783.db2.gz WYYDPYDUQMTOOJ-UHFFFAOYSA-N 1 0 263.317 2.128 50 30 CEEARO Cc1cc(C)c(C#N)c(N2CCC[C@H]([NH+](C)C)CC2)n1 ZINC000072163692 280380335 /nfs/dbraw/zinc/38/03/35/280380335.db2.gz WRDASIWEFMTLGX-AWEZNQCLSA-N 1 0 272.396 2.491 50 30 CEEARO C[NH+](C)CC(=O)N[C@H](C#N)c1cccc(Cl)c1Cl ZINC000097101872 329526469 /nfs/dbraw/zinc/52/64/69/329526469.db2.gz QUGVSRLMNPSDQW-SNVBAGLBSA-N 1 0 286.162 2.236 50 30 CEEARO C#CCNC(=O)C[NH2+]C(C)(C)c1cccc(C(F)(F)F)c1 ZINC000068454663 518275364 /nfs/dbraw/zinc/27/53/64/518275364.db2.gz LPCHUWPTAYDXEN-UHFFFAOYSA-N 1 0 298.308 2.280 50 30 CEEARO C=C(C)C[NH2+][C@H](C)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000096492010 526627038 /nfs/dbraw/zinc/62/70/38/526627038.db2.gz RYZCPFLVCXZJAA-SNVBAGLBSA-N 1 0 271.357 2.456 50 30 CEEARO C[NH+](C)C[C@H]1CCCN(c2ccc(Cl)c(C#N)n2)C1 ZINC000095963872 535956114 /nfs/dbraw/zinc/95/61/14/535956114.db2.gz VUXUOXJAIDVOMH-LLVKDONJSA-N 1 0 278.787 2.385 50 30 CEEARO C=C(C)C[C@H](C)C(=O)N[C@]1(C)C[NH+]2CCC1CC2 ZINC000585126743 813691385 /nfs/dbraw/zinc/69/13/85/813691385.db2.gz HGTHBHFYNRQEQF-SWLSCSKDSA-N 1 0 250.386 2.189 50 30 CEEARO C=C(C)C[C@H](C)C(=O)N[C@@]1(C)C[NH+]2CCC1CC2 ZINC000585126744 813691405 /nfs/dbraw/zinc/69/14/05/813691405.db2.gz HGTHBHFYNRQEQF-WFASDCNBSA-N 1 0 250.386 2.189 50 30 CEEARO C=CCC[C@@H](O)C[N@@H+]1CC[C@H](Nc2ccccc2)C1 ZINC000095966197 185045266 /nfs/dbraw/zinc/04/52/66/185045266.db2.gz ROJIJQSQYHMHNE-JKSUJKDBSA-N 1 0 260.381 2.500 50 30 CEEARO CC[NH+]=C(NC[C@@H](c1ccco1)N1CCCC1)NC1CC1 ZINC000075583449 343857890 /nfs/dbraw/zinc/85/78/90/343857890.db2.gz FVEPHENRLWSJFK-AWEZNQCLSA-N 1 0 290.411 2.134 50 30 CEEARO C[N@H+](CC1CC1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083859083 344079294 /nfs/dbraw/zinc/07/92/94/344079294.db2.gz HOJBTBWQMUONBT-OAHLLOKOSA-N 1 0 269.348 2.005 50 30 CEEARO C[C@@H]1CCC[C@]1(C#N)NC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000097376670 344245104 /nfs/dbraw/zinc/24/51/04/344245104.db2.gz FWAZMCJEQQEGFK-XNRPHZJLSA-N 1 0 275.396 2.059 50 30 CEEARO CC(C)(CCC#N)C[N@@H+]1CCCC2(C1)OCCO2 ZINC000097377026 344245386 /nfs/dbraw/zinc/24/53/86/344245386.db2.gz LFAIBDQFODXYGR-UHFFFAOYSA-N 1 0 252.358 2.155 50 30 CEEARO Cc1noc(C)c1CCCNC(=[NH2+])N1CCCCCC1 ZINC000097228089 344243443 /nfs/dbraw/zinc/24/34/43/344243443.db2.gz JYAOJOQEHZQLOL-UHFFFAOYSA-N 1 0 278.400 2.415 50 30 CEEARO CCCCO[C@H]1C[C@@H](NC(=[NH2+])NC2CC2)C1(C)C ZINC000170652577 344487290 /nfs/dbraw/zinc/48/72/90/344487290.db2.gz XPUPVKNSCVDHBP-NEPJUHHUSA-N 1 0 253.390 2.037 50 30 CEEARO CCNC(NCc1ncc(-c2ccccc2)cn1)=[NH+]CC ZINC000185498520 344509028 /nfs/dbraw/zinc/50/90/28/344509028.db2.gz LWBARMINHVHDFY-UHFFFAOYSA-N 1 0 283.379 2.219 50 30 CEEARO COc1ccc(C[NH2+]C[C@@H]2CCCn3ccnc32)cc1C#N ZINC000083952972 539483735 /nfs/dbraw/zinc/48/37/35/539483735.db2.gz SQQWWURNMLMEAS-AWEZNQCLSA-N 1 0 296.374 2.431 50 30 CEEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc(N(C)C)nc2)C1 ZINC000091350697 180137849 /nfs/dbraw/zinc/13/78/49/180137849.db2.gz FOKAVFGEQJKNCR-QGZVFWFLSA-N 1 0 289.423 2.298 50 30 CEEARO CCC#CCN1C[C@H]2CC[C@@H]1C[N@H+](Cc1ccccn1)C2 ZINC000091574130 180197078 /nfs/dbraw/zinc/19/70/78/180197078.db2.gz ZNGQQRZBTYCMBH-FUHWJXTLSA-N 1 0 283.419 2.391 50 30 CEEARO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3cc[nH]n3)C2)c(F)c1 ZINC000068991371 362951865 /nfs/dbraw/zinc/95/18/65/362951865.db2.gz QPBDUPJDTXHAJH-AWEZNQCLSA-N 1 0 299.353 2.179 50 30 CEEARO CCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1[NH+](C)C ZINC000091965734 180293722 /nfs/dbraw/zinc/29/37/22/180293722.db2.gz RPMKHVFZBPHGHE-YOEHRIQHSA-N 1 0 288.439 2.367 50 30 CEEARO C#CCNC(=O)c1ccc(C[N@@H+](CC)C(C)C)cc1 ZINC000069873713 363010656 /nfs/dbraw/zinc/01/06/56/363010656.db2.gz HPZKUZQFZCIJFW-UHFFFAOYSA-N 1 0 258.365 2.280 50 30 CEEARO CCCC[NH+]=C(NCCc1nccn1C(F)F)NC1CC1 ZINC000072271927 363124357 /nfs/dbraw/zinc/12/43/57/363124357.db2.gz KMFKRDDFHCMSJF-UHFFFAOYSA-N 1 0 299.369 2.318 50 30 CEEARO Cc1ccccc1NC(=[NH2+])NCCNc1ccccn1 ZINC000072272406 363124422 /nfs/dbraw/zinc/12/44/22/363124422.db2.gz OLOUHKPPOZVNHN-UHFFFAOYSA-N 1 0 269.352 2.229 50 30 CEEARO C[NH+]=C(NCc1cccc(OCC(F)F)c1)NC(C)C ZINC000072612740 363148774 /nfs/dbraw/zinc/14/87/74/363148774.db2.gz PSXYBCSRQJOXDT-UHFFFAOYSA-N 1 0 285.338 2.404 50 30 CEEARO N#Cc1ccc(N2CCC[C@@H]2C[NH+]2CCCCC2)nc1 ZINC000160443320 283158752 /nfs/dbraw/zinc/15/87/52/283158752.db2.gz DSEJYLGEYNQQEE-OAHLLOKOSA-N 1 0 270.380 2.408 50 30 CEEARO Cn1c[n+](CC(=O)c2ccccc2)c2ccccc21 ZINC000002549260 361239968 /nfs/dbraw/zinc/23/99/68/361239968.db2.gz CSEOTDRDSQWQFE-UHFFFAOYSA-N 1 0 251.309 2.349 50 30 CEEARO COc1ccc(/C(C)=N/N)cc1C[NH+]1CCCCC1 ZINC000004491536 361318662 /nfs/dbraw/zinc/31/86/62/361318662.db2.gz SBCJTKMWCXWAQL-SFQUDFHCSA-N 1 0 261.369 2.364 50 30 CEEARO CC(=NNC1=[NH+]CCCN1)c1ccc(Cl)cc1 ZINC000004693105 361326465 /nfs/dbraw/zinc/32/64/65/361326465.db2.gz DUBIKZMSEIIBDN-CXUHLZMHSA-N 1 0 250.733 2.003 50 30 CEEARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)Nc2ccccc2C#N)C1 ZINC000007811419 361340029 /nfs/dbraw/zinc/34/00/29/361340029.db2.gz XCGSAWQCBYEXOU-BETUJISGSA-N 1 0 271.364 2.475 50 30 CEEARO C[C@@H]1C[N@@H+](CCCOc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000016489273 361488685 /nfs/dbraw/zinc/48/86/85/361488685.db2.gz IRCDFVNMJFMFPR-OKILXGFUSA-N 1 0 274.364 2.436 50 30 CEEARO C[C@H]([N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1)C(C)(C)C ZINC000027134684 361648369 /nfs/dbraw/zinc/64/83/69/361648369.db2.gz UQVINFGPICAHAN-NHYWBVRUSA-N 1 0 265.401 2.161 50 30 CEEARO CC[C@@H](C)[C@H]([NH2+]CC#Cc1cccc(Cl)c1)C(N)=O ZINC000095452694 364384044 /nfs/dbraw/zinc/38/40/44/364384044.db2.gz GQNSKECLPXTRRE-RISCZKNCSA-N 1 0 278.783 2.181 50 30 CEEARO C#CCCCCCC[N@H+]1CCN(C)[C@@H](c2nc(C)no2)C1 ZINC000583651980 367078886 /nfs/dbraw/zinc/07/88/86/367078886.db2.gz XMMPTMWHNSVQBO-OAHLLOKOSA-N 1 0 290.411 2.250 50 30 CEEARO C=CCN(CC=C)C(=O)C[N@H+]1CC[C@H](C)[C@H]1CC ZINC000170599712 367384030 /nfs/dbraw/zinc/38/40/30/367384030.db2.gz CJIXYFUJVJNQCJ-UONOGXRCSA-N 1 0 250.386 2.307 50 30 CEEARO C[C@H](C#N)NC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000174322097 368011220 /nfs/dbraw/zinc/01/12/20/368011220.db2.gz YVTODHQTIJUYEM-HIFRSBDPSA-N 1 0 271.364 2.069 50 30 CEEARO CC[N@@H+](Cc1ccc(C#CCO)s1)CC1CCOCC1 ZINC000215486833 370176224 /nfs/dbraw/zinc/17/62/24/370176224.db2.gz RSPVRAYSVQUAFB-UHFFFAOYSA-N 1 0 293.432 2.340 50 30 CEEARO CC(=Cc1cccc2nccn21)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000225719180 370314007 /nfs/dbraw/zinc/31/40/07/370314007.db2.gz DJPQHPNHXMIWGZ-NTMALXAHSA-N 1 0 291.314 2.158 50 30 CEEARO CC(=[NH+]c1c(C#N)cnn1-c1ccccc1)N(C)C ZINC000252629007 371460572 /nfs/dbraw/zinc/46/05/72/371460572.db2.gz TWRKOTDHPJBJCA-UHFFFAOYSA-N 1 0 253.309 2.355 50 30 CEEARO OC[C@@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000125239335 285272945 /nfs/dbraw/zinc/27/29/45/285272945.db2.gz NGVOXTQVGMBYJU-GOEBONIOSA-N 1 0 261.340 2.318 50 30 CEEARO Cc1ccc(C#N)c(-c2cccc3c2O[C@@H](C[NH3+])C3)n1 ZINC000067446923 394580131 /nfs/dbraw/zinc/58/01/31/394580131.db2.gz OCAUMERKFPFQRX-CYBMUJFWSA-N 1 0 265.316 2.191 50 30 CEEARO Cc1cc(N=C2C=CC(=[N+](C)C)C=C2)c(N)cc1N ZINC000085544993 394643743 /nfs/dbraw/zinc/64/37/43/394643743.db2.gz HKHSSDWRZSCGQF-UHFFFAOYSA-O 1 0 255.345 2.071 50 30 CEEARO CN(C)/C=[NH+]/c1cnn(-c2ccccc2)c(=O)c1Cl ZINC000008663845 170344782 /nfs/dbraw/zinc/34/47/82/170344782.db2.gz XPEJTORUDDWCBB-OQLLNIDSSA-N 1 0 276.727 2.107 50 30 CEEARO C=C(C)COc1cccc(C(=O)NC[C@H]2CC[N@@H+](C)C2)c1 ZINC000071278930 176108000 /nfs/dbraw/zinc/10/80/00/176108000.db2.gz BUUIUWLXCIMNNZ-CQSZACIVSA-N 1 0 288.391 2.323 50 30 CEEARO C=CCNC(=O)NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000071799380 176265614 /nfs/dbraw/zinc/26/56/14/176265614.db2.gz FHZRJCGNEXHIAK-INIZCTEOSA-N 1 0 287.407 2.036 50 30 CEEARO O=C(C[n+]1ccccc1)Nc1ccc(Br)cc1 ZINC000005716796 226687823 /nfs/dbraw/zinc/68/78/23/226687823.db2.gz OMASGWUFQLHWOI-UHFFFAOYSA-O 1 0 292.156 2.375 50 30 CEEARO Cc1ncoc1C(=O)N[C@@H]1C[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000329003090 227254226 /nfs/dbraw/zinc/25/42/26/227254226.db2.gz HJNKVVNVHHPABZ-ZIAGYGMSSA-N 1 0 285.347 2.385 50 30 CEEARO CC(C)(C#N)C(=O)N1CCC([NH2+]C2CCCC2)CC1 ZINC000071915002 518504876 /nfs/dbraw/zinc/50/48/76/518504876.db2.gz HVWCMTZNFXVCKC-UHFFFAOYSA-N 1 0 263.385 2.059 50 30 CEEARO C=CCOc1ccc(CN[C@@H]2CC[NH2+]C2)c(OCC=C)c1 ZINC000055359140 519035729 /nfs/dbraw/zinc/03/57/29/519035729.db2.gz DQLHRLJOQORXNC-OAHLLOKOSA-N 1 0 288.391 2.268 50 30 CEEARO C=C(C)C[NH2+][C@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000096455922 526626694 /nfs/dbraw/zinc/62/66/94/526626694.db2.gz IARYXGKEGPKGOY-ZDUSSCGKSA-N 1 0 252.745 2.206 50 30 CEEARO [NH2+]=C(NC[C@@H]1CCCO1)SCc1cccc([N+](=O)[O-])c1 ZINC000007814631 526805519 /nfs/dbraw/zinc/80/55/19/526805519.db2.gz UPUWAOWIMKEKBR-LBPRGKRZSA-N 1 0 295.364 2.322 50 30 CEEARO C=CCC[NH2+][C@H](C)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000096491991 527327455 /nfs/dbraw/zinc/32/74/55/527327455.db2.gz ZBOUVJACSJUMHE-SNVBAGLBSA-N 1 0 271.357 2.456 50 30 CEEARO C#CCCC1(CCC(=O)NCC2CC[NH+](CC)CC2)N=N1 ZINC000952880475 815074798 /nfs/dbraw/zinc/07/47/98/815074798.db2.gz FYQSSCNTCGNRBX-UHFFFAOYSA-N 1 0 290.411 2.190 50 30 CEEARO C=CCC[NH+]1CCC(NC(=O)c2c[nH]cc2C)CC1 ZINC000585087636 813669354 /nfs/dbraw/zinc/66/93/54/813669354.db2.gz YTYXISWREYCBNM-UHFFFAOYSA-N 1 0 261.369 2.093 50 30 CEEARO C[C@@H](C(=O)N1CCC(C)(C#N)CC1)[NH+]1CCCCCC1 ZINC000336317343 365554398 /nfs/dbraw/zinc/55/43/98/365554398.db2.gz LPRQWLCEQIKLKY-AWEZNQCLSA-N 1 0 277.412 2.403 50 30 CEEARO COc1ccc(C[C@H](C)C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000095976101 185050941 /nfs/dbraw/zinc/05/09/41/185050941.db2.gz MGNICCFWITUGLF-ZDUSSCGKSA-N 1 0 277.412 2.353 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000034651495 361793394 /nfs/dbraw/zinc/79/33/94/361793394.db2.gz NOPBLNOQYPRZFG-HIFRSBDPSA-N 1 0 274.364 2.172 50 30 CEEARO C=CCNC(=O)C[NH2+][C@@H](C)c1ccc(Br)cc1 ZINC000096997106 185149166 /nfs/dbraw/zinc/14/91/66/185149166.db2.gz VWVQKCSJPVTSNC-JTQLQIEISA-N 1 0 297.196 2.402 50 30 CEEARO COc1ccc([C@@H](O)C[NH2+]Cc2ccc(C#N)cc2)cc1 ZINC000037749078 361928533 /nfs/dbraw/zinc/92/85/33/361928533.db2.gz PILHXMBRLNORTJ-KRWDZBQOSA-N 1 0 282.343 2.390 50 30 CEEARO C[C@H]([NH2+]C[C@H](O)c1ccncc1)c1ccc(C#N)cc1 ZINC000097034776 185156865 /nfs/dbraw/zinc/15/68/65/185156865.db2.gz AXKHYURRCDHXPM-LRDDRELGSA-N 1 0 267.332 2.337 50 30 CEEARO C#CCOc1ccc(C(=O)c2ccc(C[NH3+])cc2)cc1 ZINC000685965957 539310361 /nfs/dbraw/zinc/31/03/61/539310361.db2.gz UDAUENWEJYUCHM-UHFFFAOYSA-N 1 0 265.312 2.388 50 30 CEEARO C[C@H]1C[NH+](CCCCNc2cnccc2C#N)C[C@H](C)O1 ZINC000091736640 344171130 /nfs/dbraw/zinc/17/11/30/344171130.db2.gz ZLUKXHSRYHOHCW-KBPBESRZSA-N 1 0 288.395 2.255 50 30 CEEARO C#CCCCCC(=O)Nc1c[nH+]ccc1N1CCOCC1 ZINC000097102530 344242755 /nfs/dbraw/zinc/24/27/55/344242755.db2.gz BGJAASYVTQMFEG-UHFFFAOYSA-N 1 0 287.363 2.050 50 30 CEEARO CCN(CC)C(=[NH2+])NC[C@H]1COC2(CCCCCC2)O1 ZINC000097231458 344243911 /nfs/dbraw/zinc/24/39/11/344243911.db2.gz WAEDAMVCRNCMJR-ZDUSSCGKSA-N 1 0 283.416 2.109 50 30 CEEARO C#C[C@@H](CCC)[NH2+]C1CCN(C(=O)c2ccoc2)CC1 ZINC000170091566 344484746 /nfs/dbraw/zinc/48/47/46/344484746.db2.gz SILQRECQLMGUET-AWEZNQCLSA-N 1 0 274.364 2.276 50 30 CEEARO COC(=O)CC[N@H+](Cc1ccc(C#N)cc1)C(C)C ZINC000058397137 362626882 /nfs/dbraw/zinc/62/68/82/362626882.db2.gz XKIAWBBDNXOGTG-UHFFFAOYSA-N 1 0 260.337 2.332 50 30 CEEARO C[C@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC000058049303 362605972 /nfs/dbraw/zinc/60/59/72/362605972.db2.gz FCJPDUPEEJMVJP-HOCLYGCPSA-N 1 0 288.391 2.367 50 30 CEEARO N#Cc1cccc(CN2CCC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000060079666 362656217 /nfs/dbraw/zinc/65/62/17/362656217.db2.gz NZJFWPIBXBBSFR-MRXNPFEDSA-N 1 0 255.365 2.228 50 30 CEEARO C=CCNC(=O)C[NH2+]C(C)(C)c1ccc(Cl)cc1 ZINC000069892568 363010221 /nfs/dbraw/zinc/01/02/21/363010221.db2.gz GSRUMHQOCOLPIF-UHFFFAOYSA-N 1 0 266.772 2.467 50 30 CEEARO CC(C)[N@@H+](CCOc1cccc(C#N)c1)C[C@@H](C)O ZINC000069869817 363008854 /nfs/dbraw/zinc/00/88/54/363008854.db2.gz DYAXVLAKHUOASG-CYBMUJFWSA-N 1 0 262.353 2.028 50 30 CEEARO C[NH+]=C(NCCc1c[nH]c2cc(F)ccc12)NC(C)C ZINC000072623284 363151949 /nfs/dbraw/zinc/15/19/49/363151949.db2.gz NIVRMGOICDPPJU-UHFFFAOYSA-N 1 0 276.359 2.423 50 30 CEEARO CN/C(=[NH+]/C)N(C)Cc1ccccc1Br ZINC000073742226 363244206 /nfs/dbraw/zinc/24/42/06/363244206.db2.gz GXKLCSGPDBWNRS-UHFFFAOYSA-N 1 0 270.174 2.086 50 30 CEEARO Cc1c(C[NH2+]Cc2cccc3c2OCO3)cc(C#N)n1C ZINC000132639262 366159786 /nfs/dbraw/zinc/15/97/86/366159786.db2.gz QWXCAAIYVPBJDN-UHFFFAOYSA-N 1 0 283.331 2.224 50 30 CEEARO C=CCc1cc(C)ccc1OCCC[NH2+]C[C@H](C)O ZINC000002880114 361256599 /nfs/dbraw/zinc/25/65/99/361256599.db2.gz IIBIOIWZFSCNSP-AWEZNQCLSA-N 1 0 263.381 2.463 50 30 CEEARO NC(=[NH2+])SC[C@H]1CN=C(Nc2ccccc2)S1 ZINC000004003507 361295647 /nfs/dbraw/zinc/29/56/47/361295647.db2.gz IJFRNBZJXPAEHS-SECBINFHSA-N 1 0 266.395 2.006 50 30 CEEARO C[C@@H](O)[C@@H]1CCCC[N@@H+]1CCOc1ccccc1C#N ZINC000084636447 363817319 /nfs/dbraw/zinc/81/73/19/363817319.db2.gz HDRHCVFYBUSSEF-HIFRSBDPSA-N 1 0 274.364 2.172 50 30 CEEARO C[NH+](C)C[C@@H]1CCCN(c2ccc(Cl)c(C#N)n2)C1 ZINC000095963871 364395140 /nfs/dbraw/zinc/39/51/40/364395140.db2.gz VUXUOXJAIDVOMH-NSHDSACASA-N 1 0 278.787 2.385 50 30 CEEARO COC(=O)c1ccccc1OCC[NH+]1CCC(C#N)CC1 ZINC000097082799 364442101 /nfs/dbraw/zinc/44/21/01/364442101.db2.gz RBBPWEMFIXTYJK-UHFFFAOYSA-N 1 0 288.347 2.088 50 30 CEEARO CC[NH+]=C(NCCSC)NCc1ccc(OC)cc1 ZINC000114054843 364921866 /nfs/dbraw/zinc/92/18/66/364921866.db2.gz JEXCUBXHXUYYAE-UHFFFAOYSA-N 1 0 281.425 2.113 50 30 CEEARO C=CCN(CC=C)C(=O)C[N@H+]1CC[C@H](C)[C@@H]1CC ZINC000170599713 367384642 /nfs/dbraw/zinc/38/46/42/367384642.db2.gz CJIXYFUJVJNQCJ-KBPBESRZSA-N 1 0 250.386 2.307 50 30 CEEARO C#C[C@@]1(O)CCCC[C@H]1[NH2+]CCc1ccc(OC)cc1 ZINC000226097751 370328544 /nfs/dbraw/zinc/32/85/44/370328544.db2.gz LPGXTJJLCKXELC-IAGOWNOFSA-N 1 0 273.376 2.134 50 30 CEEARO N#Cc1cccc(CN2CCC[N@@H+]3CCC[C@H]3C2)c1 ZINC000247652546 371132447 /nfs/dbraw/zinc/13/24/47/371132447.db2.gz NZJFWPIBXBBSFR-INIZCTEOSA-N 1 0 255.365 2.228 50 30 CEEARO CO[C@]12CC[N@H+](Cc3cccc(C#N)c3)[C@H]1C[C@H](O)CC2 ZINC000426358989 377397486 /nfs/dbraw/zinc/39/74/86/377397486.db2.gz JYUCBGIFENULOP-IXDOHACOSA-N 1 0 286.375 2.063 50 30 CEEARO CC[C@H](C)NC(=[NH2+])NCc1ccc(N2CCCCC2)nc1 ZINC000069484918 394584394 /nfs/dbraw/zinc/58/43/94/394584394.db2.gz AVVMZRVGNAHLNE-ZDUSSCGKSA-N 1 0 289.427 2.275 50 30 CEEARO C=CCOc1ccc(C[NH2+]CCCO)cc1OCC ZINC000006355073 170194753 /nfs/dbraw/zinc/19/47/53/170194753.db2.gz RSAIQAALKYCYMR-UHFFFAOYSA-N 1 0 265.353 2.122 50 30 CEEARO Cc1nc2ccc(NC(=O)C[N+](C)(C)C)cc2s1 ZINC000007996766 170313238 /nfs/dbraw/zinc/31/32/38/170313238.db2.gz RWYOGMLRQZYHML-UHFFFAOYSA-O 1 0 264.374 2.249 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(C#N)cc1 ZINC000040534266 174319002 /nfs/dbraw/zinc/31/90/02/174319002.db2.gz CAJLYVWTKYYZGW-CYBMUJFWSA-N 1 0 271.364 2.162 50 30 CEEARO CC(C)(C)n1cc(C[NH2+]CCNc2ncccc2C#N)cn1 ZINC000065552550 175750107 /nfs/dbraw/zinc/75/01/07/175750107.db2.gz AMGXOWOGWYWDNV-UHFFFAOYSA-N 1 0 298.394 2.106 50 30 CEEARO N#Cc1cccnc1N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000071824873 176271693 /nfs/dbraw/zinc/27/16/93/176271693.db2.gz NMYGXYJCVQKCQC-UHFFFAOYSA-N 1 0 293.374 2.061 50 30 CEEARO Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)cc[nH+]1 ZINC000078470615 177344030 /nfs/dbraw/zinc/34/40/30/177344030.db2.gz IVFXUZSYAGOWFI-UHFFFAOYSA-N 1 0 273.317 2.063 50 30 CEEARO CC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1 ZINC000005613434 260018888 /nfs/dbraw/zinc/01/88/88/260018888.db2.gz BWNGOCWWAOAYMF-UHFFFAOYSA-N 1 0 258.272 2.199 50 30 CEEARO COc1cccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)c1 ZINC000018222893 274144239 /nfs/dbraw/zinc/14/42/39/274144239.db2.gz OAGVUGCWJZHWMK-UHFFFAOYSA-N 1 0 294.358 2.199 50 30 CEEARO c1ccc2c(c1)C[C@@H](CNC(=[NH+]C1CC1)N1CCCC1)CO2 ZINC000069514300 275070285 /nfs/dbraw/zinc/07/02/85/275070285.db2.gz FKMZGERNXKHWBJ-AWEZNQCLSA-N 1 0 299.418 2.442 50 30 CEEARO C#Cc1ccc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)cc1 ZINC000012055469 275388125 /nfs/dbraw/zinc/38/81/25/275388125.db2.gz YVHGPBYCYXNYHT-QGZVFWFLSA-N 1 0 292.386 2.217 50 30 CEEARO CC1(C)C(c2cccs2)[N+](=O)[C@@]2(CCCCC2=O)N1O ZINC000002211009 280889567 /nfs/dbraw/zinc/88/95/67/280889567.db2.gz UUDQSYZUXIZLGU-AWEZNQCLSA-N 1 0 294.376 2.370 50 30 CEEARO C=CCOc1cccc(C(=O)NCC2CC[NH+](C)CC2)c1 ZINC000067770658 519052706 /nfs/dbraw/zinc/05/27/06/519052706.db2.gz SLZOXKAXZBSYKF-UHFFFAOYSA-N 1 0 288.391 2.323 50 30 CEEARO C#CCOc1ccc(C[NH2+]Cc2c(C)nn(C)c2C)cc1 ZINC000113331955 527105581 /nfs/dbraw/zinc/10/55/81/527105581.db2.gz FDJDRYNJNPQCPK-UHFFFAOYSA-N 1 0 283.375 2.339 50 30 CEEARO C#CCCC1(CCC(=O)N2CCC[N@@H+](C(C)C)CC2)N=N1 ZINC000952882546 815075770 /nfs/dbraw/zinc/07/57/70/815075770.db2.gz SGKGQBXDBFXNQG-UHFFFAOYSA-N 1 0 290.411 2.285 50 30 CEEARO C#CCCC1(CCC(=O)NCc2ccc3c[nH+]cn3c2)N=N1 ZINC000952880355 815074864 /nfs/dbraw/zinc/07/48/64/815074864.db2.gz AKHUBZXSTLXQCF-UHFFFAOYSA-N 1 0 295.346 2.306 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2ccco2)CC1 ZINC000952990231 815095036 /nfs/dbraw/zinc/09/50/36/815095036.db2.gz HJEYCEMBGDEBLU-UHFFFAOYSA-N 1 0 274.364 2.135 50 30 CEEARO CCC#CC[NH+]1CCC(CNC(=O)c2cnccc2C)CC1 ZINC000822523057 810585455 /nfs/dbraw/zinc/58/54/55/810585455.db2.gz OKXUQRKVZFZOFE-UHFFFAOYSA-N 1 0 299.418 2.245 50 30 CEEARO C[NH+](C)CC(C)(C)CNC=C1C(=O)CC(C)(C)CC1=O ZINC000100441859 230392001 /nfs/dbraw/zinc/39/20/01/230392001.db2.gz NTMCHTHYMQGQNG-UHFFFAOYSA-N 1 0 280.412 2.006 50 30 CEEARO N#Cc1ccc(NC(=O)N[C@H]2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000095949456 185038995 /nfs/dbraw/zinc/03/89/95/185038995.db2.gz YIRHHZSJHNXRFU-LSDHHAIUSA-N 1 0 284.363 2.307 50 30 CEEARO COc1ccc(C#N)cc1C[NH2+][C@@H](C)C1CCOCC1 ZINC000095985370 185055628 /nfs/dbraw/zinc/05/56/28/185055628.db2.gz GIGJQXYTAJIIKL-LBPRGKRZSA-N 1 0 274.364 2.472 50 30 CEEARO C=CCNC(=O)C[NH2+][C@H](C)c1cc(C)sc1C ZINC000095986390 185055956 /nfs/dbraw/zinc/05/59/56/185055956.db2.gz YSVHHZSZNLVXHH-SNVBAGLBSA-N 1 0 252.383 2.318 50 30 CEEARO Cc1[nH]c2ccccc2c1CC[NH+]=C(N(C)C)N(C)C ZINC000097001374 185150485 /nfs/dbraw/zinc/15/04/85/185150485.db2.gz QHSJDDADFMGIOP-UHFFFAOYSA-N 1 0 272.396 2.498 50 30 CEEARO CCCCCCCC(=O)N1Cc2c(nc(N)nc2N)[C@H]1C ZINC000110292680 344268387 /nfs/dbraw/zinc/26/83/87/344268387.db2.gz CJIPWXIOIBITPK-SNVBAGLBSA-N 1 0 291.399 2.405 50 30 CEEARO CC[N@H+](Cc1ccc(OC)c(C#N)c1)C(C)(C)CO ZINC000159695355 344455816 /nfs/dbraw/zinc/45/58/16/344455816.db2.gz UOVFCLRUUDGCSJ-UHFFFAOYSA-N 1 0 262.353 2.160 50 30 CEEARO CCSCc1ccc(C(=O)NCC#CC[NH+](C)C)cc1 ZINC000585134411 345006643 /nfs/dbraw/zinc/00/66/43/345006643.db2.gz RNFKQPLUGZYXTR-UHFFFAOYSA-N 1 0 290.432 2.235 50 30 CEEARO CNC(=[NH2+])NCc1ccccc1COCc1ccccc1 ZINC000058329419 362622847 /nfs/dbraw/zinc/62/28/47/362622847.db2.gz VKFUGLFEISPBHB-UHFFFAOYSA-N 1 0 283.375 2.438 50 30 CEEARO C[C@H]([C@H](C)[NH2+]Cc1cccc(C#N)c1)n1cccn1 ZINC000069372087 362962660 /nfs/dbraw/zinc/96/26/60/362962660.db2.gz KZZSZILPBQBAAQ-QWHCGFSZSA-N 1 0 254.337 2.494 50 30 CEEARO C[C@H]([C@H](C)[NH2+]CCOc1ccc(C#N)cc1)n1cccn1 ZINC000069899278 363011631 /nfs/dbraw/zinc/01/16/31/363011631.db2.gz PUSWPPMAJGZZBJ-UONOGXRCSA-N 1 0 284.363 2.373 50 30 CEEARO C[C@H]1C[C@H]1c1ccc(CNC(=[NH2+])Nc2cnn(C)c2)o1 ZINC000072272457 363124166 /nfs/dbraw/zinc/12/41/66/363124166.db2.gz WFUVBGVOGCMDEI-JOYOIKCWSA-N 1 0 273.340 2.063 50 30 CEEARO C=CCN1C(=O)CC[C@H]1CC[NH2+]Cc1ccccc1 ZINC000011784145 361364284 /nfs/dbraw/zinc/36/42/84/361364284.db2.gz GZCNJSVEAZQYGI-HNNXBMFYSA-N 1 0 258.365 2.343 50 30 CEEARO N#Cc1ccc(C[N@H+](CCC(N)=O)Cc2ccccc2)cc1 ZINC000027388255 361652550 /nfs/dbraw/zinc/65/25/50/361652550.db2.gz SDYYIYNTNADWNG-UHFFFAOYSA-N 1 0 293.370 2.436 50 30 CEEARO CCc1cnc(CNC(NCc2ccco2)=[NH+]C)s1 ZINC000240333514 370778504 /nfs/dbraw/zinc/77/85/04/370778504.db2.gz FDVNNBOJFDQIPG-UHFFFAOYSA-N 1 0 278.381 2.164 50 30 CEEARO CC(C)[C@H]1C[N@H+](C)CCN1C(=O)Nc1ccc(C#N)cc1 ZINC000095399462 364358731 /nfs/dbraw/zinc/35/87/31/364358731.db2.gz RIYGBBMZTHJZRU-OAHLLOKOSA-N 1 0 286.379 2.362 50 30 CEEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cscn1 ZINC000095429433 364371899 /nfs/dbraw/zinc/37/18/99/364371899.db2.gz ZVBBJNMAPGKKJF-NSHDSACASA-N 1 0 266.366 2.034 50 30 CEEARO CCC[N@@H+]1CCCN(c2nc3ccccn3c2C#N)CC1 ZINC000097082491 364442123 /nfs/dbraw/zinc/44/21/23/364442123.db2.gz VVJKYJHIAXWLIP-UHFFFAOYSA-N 1 0 283.379 2.128 50 30 CEEARO C[NH+](C)[C@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097145417 364465997 /nfs/dbraw/zinc/46/59/97/364465997.db2.gz GYPABYFEIMHFEU-STQMWFEESA-N 1 0 274.324 2.361 50 30 CEEARO C[C@H](CCC#N)C[N@H+](C)CC(C)(C)CN1CCOCC1 ZINC000585117324 367180604 /nfs/dbraw/zinc/18/06/04/367180604.db2.gz YLZTVHWGOMBOMO-OAHLLOKOSA-N 1 0 281.444 2.216 50 30 CEEARO C[NH+](C)CCON=C(c1ccccc1)c1ccncc1 ZINC000252591875 371458213 /nfs/dbraw/zinc/45/82/13/371458213.db2.gz BCLYCNBLHOBEAT-UHFFFAOYSA-N 1 0 269.348 2.412 50 30 CEEARO C#CC(C)(C)[N@@H+](C)Cc1ccc(C(=O)OC)c(F)c1 ZINC000286193911 375868841 /nfs/dbraw/zinc/86/88/41/375868841.db2.gz PTNGEBUGRDMECB-UHFFFAOYSA-N 1 0 263.312 2.456 50 30 CEEARO C=CCc1cc(CN2CC[NH2+]C[C@H]2C)ccc1OC ZINC000426493973 377410906 /nfs/dbraw/zinc/41/09/06/377410906.db2.gz GXSPDMMXNPFJRE-CYBMUJFWSA-N 1 0 260.381 2.217 50 30 CEEARO N#Cc1ccc(CN2CCC[N@@H+]3CCC[C@@H]3C2)c(F)c1 ZINC000060079624 542370714 /nfs/dbraw/zinc/37/07/14/542370714.db2.gz LYOISAZSQKPBLZ-OAHLLOKOSA-N 1 0 273.355 2.367 50 30 CEEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1 ZINC000018222563 394468719 /nfs/dbraw/zinc/46/87/19/394468719.db2.gz TZKVMPCCMASBBJ-UHFFFAOYSA-N 1 0 264.332 2.190 50 30 CEEARO C=CCn1cc(C[NH2+]C[C@@H]2CC(CC)=NO2)c(C)n1 ZINC000055568663 394562099 /nfs/dbraw/zinc/56/20/99/394562099.db2.gz VFLWOSAXQKHXJA-AWEZNQCLSA-N 1 0 262.357 2.022 50 30 CEEARO C[C@@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC000058049300 394564058 /nfs/dbraw/zinc/56/40/58/394564058.db2.gz FCJPDUPEEJMVJP-ZBFHGGJFSA-N 1 0 288.391 2.367 50 30 CEEARO Cc1nc(C)c(C#N)c(SC[C@@H]2CCC[N@@H+](C)C2)n1 ZINC000069619715 394584475 /nfs/dbraw/zinc/58/44/75/394584475.db2.gz LZYSKDALYMNMSK-GFCCVEGCSA-N 1 0 276.409 2.399 50 30 CEEARO C#CCCCCNC(=O)[C@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000095412756 394673482 /nfs/dbraw/zinc/67/34/82/394673482.db2.gz WTRYTKPRKBFTPW-MJBXVCDLSA-N 1 0 250.386 2.167 50 30 CEEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)/C=C\c2ccc(C#N)cc2)C1 ZINC000096313883 394679756 /nfs/dbraw/zinc/67/97/56/394679756.db2.gz SQOYYYHWGZVKLO-ZPUOCTKUSA-N 1 0 297.402 2.418 50 30 CEEARO N#Cc1cccc(C[NH2+][C@@H]([C@@H](CO)C2CC2)C2CC2)c1 ZINC000449506633 395551822 /nfs/dbraw/zinc/55/18/22/395551822.db2.gz LBWRPEUMMVNCHB-DLBZAZTESA-N 1 0 270.376 2.445 50 30 CEEARO Cc1c(C[NH2+][C@H]2COc3ccccc32)cc(C#N)n1C ZINC000105468553 400262620 /nfs/dbraw/zinc/26/26/20/400262620.db2.gz MXIZWDYVCWEOEG-HNNXBMFYSA-N 1 0 267.332 2.429 50 30 CEEARO Cc1nccn1Cc1cccc(C[NH+]=C(N(C)C)N(C)C)c1 ZINC000104165819 400260516 /nfs/dbraw/zinc/26/05/16/400260516.db2.gz ZIRPBVZOHHKAHY-UHFFFAOYSA-N 1 0 299.422 2.219 50 30 CEEARO Cn1cc[n+](CC(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000006319673 170191182 /nfs/dbraw/zinc/19/11/82/170191182.db2.gz DDDVBDIMLUNYLA-UHFFFAOYSA-O 1 0 285.154 2.258 50 30 CEEARO C=CC[C@H](C)[C@H](C)[NH2+][C@@H](C)[C@@H](C)N1CCOCC1 ZINC000095421981 275749017 /nfs/dbraw/zinc/74/90/17/275749017.db2.gz BOBYWLFRNUFRSU-ZQDZILKHSA-N 1 0 254.418 2.286 50 30 CEEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000103907863 277712317 /nfs/dbraw/zinc/71/23/17/277712317.db2.gz MQWLVIZKUISFFO-CAOSSQGBSA-N 1 0 267.413 2.144 50 30 CEEARO CC1CC[NH+](CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000032831207 278538711 /nfs/dbraw/zinc/53/87/11/278538711.db2.gz SYXUTOCIDWEKGG-UHFFFAOYSA-N 1 0 263.385 2.061 50 30 CEEARO C[NH+]=C(NCc1ccco1)NCc1nc(C2CC2)cs1 ZINC000130670333 523669222 /nfs/dbraw/zinc/66/92/22/523669222.db2.gz GAZJQXIEYPSLRO-UHFFFAOYSA-N 1 0 290.392 2.479 50 30 CEEARO