smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(OCC2(CC#N)CC2)c2ccccc2[nH+]1 ZINC000596263202 1123784824 /nfs/dbraw/zinc/78/48/24/1123784824.db2.gz AVLNHTBCRWLHTO-UHFFFAOYSA-N 1 2 266.344 3.870 50 30 CHEALO Cc1cc2[nH+]cn(Cc3ccc(C#N)cc3)c2cc1C ZINC000007785514 170302433 /nfs/dbraw/zinc/30/24/33/170302433.db2.gz FVKATGCFSIVWDD-UHFFFAOYSA-N 1 2 261.328 3.573 50 30 CHEALO C=CC[NH+]=C(Nc1ccc(Cl)cc1)SCC ZINC000012569739 170498174 /nfs/dbraw/zinc/49/81/74/170498174.db2.gz KTMUJQAVUAGNJY-UHFFFAOYSA-N 1 2 254.786 3.856 50 30 CHEALO CC(=O)c1ccc(NC2=[NH+]C(C)(C)Cc3ccccc32)cc1 ZINC000005481265 567859456 /nfs/dbraw/zinc/85/94/56/567859456.db2.gz STFMQRSATBZCOL-UHFFFAOYSA-N 1 2 292.382 3.892 50 30 CHEALO C=CCn1c2ccccc2n2cc(-c3ccc(O)cc3)[nH+]c21 ZINC000000549905 567943109 /nfs/dbraw/zinc/94/31/09/567943109.db2.gz JFZJNUYSCUGEEP-UHFFFAOYSA-N 1 2 289.338 3.848 50 30 CHEALO Oc1ccc(Cl)cc1/C=[NH+]\CCc1ccccc1 ZINC000018042715 570282755 /nfs/dbraw/zinc/28/27/55/570282755.db2.gz BVBFOUQMCJEBKN-BOPFTXTBSA-N 1 2 259.736 3.707 50 30 CHEALO Cc1nc([C@H](C)[N@H+](C)Cc2cccc(C#N)c2)c(C)s1 ZINC000065493480 1125678219 /nfs/dbraw/zinc/67/82/19/1125678219.db2.gz AMMZGIJQQUNSMW-NSHDSACASA-N 1 2 285.416 3.825 50 30 CHEALO Cc1nc([C@H](C)[N@@H+](C)Cc2cccc(C#N)c2)c(C)s1 ZINC000065493480 1125678221 /nfs/dbraw/zinc/67/82/21/1125678221.db2.gz AMMZGIJQQUNSMW-NSHDSACASA-N 1 2 285.416 3.825 50 30 CHEALO CC1(C)Cc2ccccc2C(Nc2ccc([N+](=O)[O-])cc2)=[NH+]1 ZINC000005010375 170054980 /nfs/dbraw/zinc/05/49/80/170054980.db2.gz NSCSSEZEBDBJOA-UHFFFAOYSA-N 1 2 295.342 3.597 50 30 CHEALO C=C(Cl)C[NH+]1CCC(C(=O)c2cc(F)ccc2F)CC1 ZINC000061079312 518648718 /nfs/dbraw/zinc/64/87/18/518648718.db2.gz PZTUKVUTTGBGPC-UHFFFAOYSA-N 1 2 299.748 3.612 50 30 CHEALO Nc1[nH+]c(-c2ccc(Cl)cc2)cn1/N=C/c1ccccc1 ZINC000001391501 566868976 /nfs/dbraw/zinc/86/89/76/566868976.db2.gz QPSZQDKINQNBDK-VXLYETTFSA-N 1 2 296.761 3.668 50 30 CHEALO CC1(C)C[NH+]=C(Nc2ccc(F)c(Cl)c2)S1 ZINC000000135021 567819567 /nfs/dbraw/zinc/81/95/67/567819567.db2.gz IAYUATXCCKOIKM-UHFFFAOYSA-N 1 2 258.749 3.582 50 30 CHEALO CCCCCCC[NH2+][C@@H](C(=O)OCC)c1ccccc1 ZINC000097973040 567905484 /nfs/dbraw/zinc/90/54/84/567905484.db2.gz GLZBSKBPLZDKSN-MRXNPFEDSA-N 1 2 277.408 3.851 50 30 CHEALO CCCCCCC[NH2+][C@H](C(=O)OCC)c1ccccc1 ZINC000097973039 567905602 /nfs/dbraw/zinc/90/56/02/567905602.db2.gz GLZBSKBPLZDKSN-INIZCTEOSA-N 1 2 277.408 3.851 50 30 CHEALO Cn1cc[nH+]c1/C=C\C(=O)c1ccc(Cl)c(Cl)c1 ZINC000096035652 185069315 /nfs/dbraw/zinc/06/93/15/185069315.db2.gz OMYJXXSMISAAMI-PLNGDYQASA-N 1 2 281.142 3.623 50 30 CHEALO CCc1[nH]c2ccc(N=Cc3cc(OC)ccc3O)cc2[nH+]1 ZINC000252605817 567066229 /nfs/dbraw/zinc/06/62/29/567066229.db2.gz GMRYVHJJRKHOJM-UHFFFAOYSA-N 1 2 295.342 3.590 50 30 CHEALO CCc1ccc2occ(C(=O)NC(C)(C)c3[nH]cc[nH+]3)c2c1 ZINC000328600520 567119933 /nfs/dbraw/zinc/11/99/33/567119933.db2.gz YDUQQXSDXBQVSW-UHFFFAOYSA-N 1 2 297.358 3.958 50 30 CHEALO COc1ccccc1NC(=[NH2+])SCc1ccccc1 ZINC000007666395 567860397 /nfs/dbraw/zinc/86/03/97/567860397.db2.gz OTUQOIZOZZSWRA-UHFFFAOYSA-N 1 2 272.373 3.575 50 30 CHEALO N#C[C@@H](c1c[nH]c2ccccc21)[NH+]1CCCCCC1 ZINC000019772680 567879162 /nfs/dbraw/zinc/87/91/62/567879162.db2.gz URYIMUUOQGIFBH-INIZCTEOSA-N 1 2 253.349 3.609 50 30 CHEALO Cc1[nH+]c2cc(/N=C/c3cccs3)ccc2n1C ZINC000100868918 567889277 /nfs/dbraw/zinc/88/92/77/567889277.db2.gz NQHWKFANDWBTJJ-OQLLNIDSSA-N 1 2 255.346 3.694 50 30 CHEALO CC1=Nc2ccccc2C1=[NH+]Nc1ccc(F)cc1 ZINC000100845063 567889452 /nfs/dbraw/zinc/88/94/52/567889452.db2.gz CBAPXQSLOBDIBX-CYVLTUHYSA-N 1 2 253.280 3.748 50 30 CHEALO N#C[C@H]1CCC[N@H+](Cc2cnc(-c3ccccc3)s2)C1 ZINC000097578580 567910813 /nfs/dbraw/zinc/91/08/13/567910813.db2.gz LEWKEKPRGREALH-CYBMUJFWSA-N 1 2 283.400 3.546 50 30 CHEALO N#C[C@H]1CCC[N@@H+](Cc2cnc(-c3ccccc3)s2)C1 ZINC000097578580 567910814 /nfs/dbraw/zinc/91/08/14/567910814.db2.gz LEWKEKPRGREALH-CYBMUJFWSA-N 1 2 283.400 3.546 50 30 CHEALO Cc1cccc(/N=C/c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000100145246 567917127 /nfs/dbraw/zinc/91/71/27/567917127.db2.gz UCEXHRBQZMYOIL-XDHOZWIPSA-N 1 2 261.328 3.931 50 30 CHEALO O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1 ZINC000000517289 567941952 /nfs/dbraw/zinc/94/19/52/567941952.db2.gz DDBSWDOVRIISKC-KUHUBIRLSA-N 1 2 294.398 3.884 50 30 biogenic CHEALO COc1ccccc1[C@@H](C)[N@H+](C)Cc1ccccc1C#N ZINC000026333222 570348724 /nfs/dbraw/zinc/34/87/24/570348724.db2.gz LBSHYHUOPOYIRB-CQSZACIVSA-N 1 2 280.371 3.760 50 30 CHEALO COc1ccccc1[C@@H](C)[N@@H+](C)Cc1ccccc1C#N ZINC000026333222 570348729 /nfs/dbraw/zinc/34/87/29/570348729.db2.gz LBSHYHUOPOYIRB-CQSZACIVSA-N 1 2 280.371 3.760 50 30 CHEALO N#Cc1ccc(SCCn2cc[nH+]c2)cc1C(F)(F)F ZINC000096007252 185062939 /nfs/dbraw/zinc/06/29/39/185062939.db2.gz SQGXGZCYJPFRPU-UHFFFAOYSA-N 1 2 297.305 3.566 50 30 CHEALO N#CCC[C@@H](C#N)C[N@H+]1CCC[C@H]1c1ccc(Cl)cc1 ZINC000028918539 256875200 /nfs/dbraw/zinc/87/52/00/256875200.db2.gz MSTOYVNTAJYNRW-BBRMVZONSA-N 1 2 287.794 3.920 50 30 CHEALO N#CCC[C@@H](C#N)C[N@@H+]1CCC[C@H]1c1ccc(Cl)cc1 ZINC000028918539 256875201 /nfs/dbraw/zinc/87/52/01/256875201.db2.gz MSTOYVNTAJYNRW-BBRMVZONSA-N 1 2 287.794 3.920 50 30 CHEALO CC[C@H]1CSC(Nc2cccc(C(F)(F)F)c2)=[NH+]1 ZINC000005719158 170132837 /nfs/dbraw/zinc/13/28/37/170132837.db2.gz AWXKNVOWWOPEHD-VIFPVBQESA-N 1 2 274.311 3.808 50 30 CHEALO N#Cc1c(C[N@H+](Cc2ccco2)C2CC2)cn2ccccc12 ZINC000043783190 175105608 /nfs/dbraw/zinc/10/56/08/175105608.db2.gz MWHIOOXSMNPYBM-UHFFFAOYSA-N 1 2 291.354 3.569 50 30 CHEALO N#Cc1c(C[N@@H+](Cc2ccco2)C2CC2)cn2ccccc12 ZINC000043783190 175105610 /nfs/dbraw/zinc/10/56/10/175105610.db2.gz MWHIOOXSMNPYBM-UHFFFAOYSA-N 1 2 291.354 3.569 50 30 CHEALO N#Cc1ccc(C[NH+](Cc2ccco2)Cc2ccco2)cc1 ZINC000013013074 566958994 /nfs/dbraw/zinc/95/89/94/566958994.db2.gz QOSGOUMGAIXUOS-UHFFFAOYSA-N 1 2 292.338 3.947 50 30 CHEALO O=C(C[C@H](c1[nH]cc[nH+]1)c1ccccc1)NC1CCCC1 ZINC000328592644 567118819 /nfs/dbraw/zinc/11/88/19/567118819.db2.gz RZTBFDQFYHKNNS-HNNXBMFYSA-N 1 2 283.375 3.831 50 30 CHEALO C[C@H]([NH2+]Cc1ccccc1C#N)c1ccccc1F ZINC000024865814 567947966 /nfs/dbraw/zinc/94/79/66/567947966.db2.gz UGRIEFAKJYMHSN-LBPRGKRZSA-N 1 2 254.308 3.548 50 30 CHEALO Cc1ccc(C(=O)/C=C\c2c[nH+]cn2C(C)C)cc1[N+](=O)[O-] ZINC000864086109 1128976829 /nfs/dbraw/zinc/97/68/29/1128976829.db2.gz BMUZQWYSSLBQFH-SREVYHEPSA-N 1 2 299.330 3.577 50 30 CHEALO C=C(C)C[N@H+](CC)Cn1nc(-c2cccs2)[nH]c1=S ZINC000006482429 170204783 /nfs/dbraw/zinc/20/47/83/170204783.db2.gz MGORKCFEDMWPTH-UHFFFAOYSA-N 1 2 294.449 3.525 50 30 CHEALO C=C(C)C[N@@H+](CC)Cn1nc(-c2cccs2)[nH]c1=S ZINC000006482429 170204784 /nfs/dbraw/zinc/20/47/84/170204784.db2.gz MGORKCFEDMWPTH-UHFFFAOYSA-N 1 2 294.449 3.525 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccccc1OC ZINC000000099272 519267509 /nfs/dbraw/zinc/26/75/09/519267509.db2.gz TXEPKFDUZZMFRQ-UHFFFAOYSA-N 1 2 293.370 3.843 50 30 CHEALO CCC[N@H+](CC#N)Cc1cc(C(C)C)c(C)cc1O ZINC000060208113 521523848 /nfs/dbraw/zinc/52/38/48/521523848.db2.gz XWDVMBCOAQDXOR-UHFFFAOYSA-N 1 2 260.381 3.560 50 30 CHEALO CCC[N@@H+](CC#N)Cc1cc(C(C)C)c(C)cc1O ZINC000060208113 521523856 /nfs/dbraw/zinc/52/38/56/521523856.db2.gz XWDVMBCOAQDXOR-UHFFFAOYSA-N 1 2 260.381 3.560 50 30 CHEALO N#CCC[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000025697799 570230678 /nfs/dbraw/zinc/23/06/78/570230678.db2.gz FVVOOQNAYQUWAK-AWEZNQCLSA-N 1 2 274.414 3.671 50 30 CHEALO N#CCC[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000025697799 570230683 /nfs/dbraw/zinc/23/06/83/570230683.db2.gz FVVOOQNAYQUWAK-AWEZNQCLSA-N 1 2 274.414 3.671 50 30 CHEALO COc1cc[nH+]c(-c2ccc(C(C)(C)C#N)cc2)c1 ZINC000426396633 566988779 /nfs/dbraw/zinc/98/87/79/566988779.db2.gz PKEGXBLBFCOGMQ-UHFFFAOYSA-N 1 2 252.317 3.558 50 30 CHEALO Cc1cc2[nH+]cn(Cc3cc(C#N)ccc3F)c2cc1C ZINC000019804787 567123838 /nfs/dbraw/zinc/12/38/38/567123838.db2.gz GJJGJZODRBQLDW-UHFFFAOYSA-N 1 2 279.318 3.712 50 30 CHEALO Cc1cc2[nH]c(-c3ccc(C#CCCO)cc3)[nH+]c2cc1C ZINC000055382761 567145554 /nfs/dbraw/zinc/14/55/54/567145554.db2.gz UOGDNLWZQOBDBX-UHFFFAOYSA-N 1 2 290.366 3.581 50 30 CHEALO O=C1CCCCC1=NNc1ccc([NH+]2CCCCC2)cc1 ZINC000018118555 567876384 /nfs/dbraw/zinc/87/63/84/567876384.db2.gz SUFSHLSOMFYULF-MNDPQUGUSA-N 1 2 285.391 3.588 50 30 CHEALO CC([NH2+]N(C)c1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000102624435 567915470 /nfs/dbraw/zinc/91/54/70/567915470.db2.gz ZCGLEGKLCQSRRW-LDADJPATSA-N 1 2 286.375 3.700 50 30 CHEALO CC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000100492700 567927555 /nfs/dbraw/zinc/92/75/55/567927555.db2.gz RJPIWROLZXALRW-ZDJWXNCOSA-N 1 2 274.320 3.505 50 30 CHEALO Cc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NN)CC(C)(C)C2 ZINC000100749337 567928531 /nfs/dbraw/zinc/92/85/31/567928531.db2.gz IHBRBXKSIBNSBE-HMAPJEAMSA-N 1 2 292.386 3.660 50 30 biogenic CHEALO N#CCCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000017364049 567935016 /nfs/dbraw/zinc/93/50/16/567935016.db2.gz VLTCMSGBAOGGPH-UHFFFAOYSA-N 1 2 253.349 3.998 50 30 CHEALO COC1C=C(C=[NH+]C2CCCCC2)C(=S)S1 ZINC000000500517 567940388 /nfs/dbraw/zinc/94/03/88/567940388.db2.gz ZCDHBZSIKXUFJN-MDWZMJQESA-N 1 2 255.408 3.797 50 30 CHEALO Cc1ccc(C(=O)C=CNc2cc(C)cc[nH+]2)cc1 ZINC000101479497 567941185 /nfs/dbraw/zinc/94/11/85/567941185.db2.gz LEDIUWGJIGHYIS-CSKARUKUSA-N 1 2 252.317 3.507 50 30 CHEALO CC(C)CCOc1ccc(C(=O)/C=C/c2[nH]cc[nH+]2)cc1 ZINC000048314811 1120808176 /nfs/dbraw/zinc/80/81/76/1120808176.db2.gz PQRMGSMBGJGUAC-BQYQJAHWSA-N 1 2 284.359 3.731 50 30 CHEALO CC(=[NH+]Nc1cccc2cccnc21)c1ccc(N)cc1 ZINC000005223111 170077578 /nfs/dbraw/zinc/07/75/78/170077578.db2.gz HSYPSUYBPAOGKB-UDWIEESQSA-N 1 2 276.343 3.653 50 30 CHEALO Nc1[nH+]c(-c2ccccc2)cn1/N=C/c1ccc(Cl)cc1 ZINC000005646867 170123762 /nfs/dbraw/zinc/12/37/62/170123762.db2.gz QCILAKLWCDCMEG-VXLYETTFSA-N 1 2 296.761 3.668 50 30 in-vitro CHEALO Clc1ccc(NC2=[NH+]CCCS2)cc1Cl ZINC000003885643 260013603 /nfs/dbraw/zinc/01/36/03/260013603.db2.gz CXSKSYHKTWRGRM-UHFFFAOYSA-N 1 2 261.177 3.707 50 30 CHEALO C=CCOc1ccccc1C[N@H+](CC)Cc1nccs1 ZINC000055154599 566869317 /nfs/dbraw/zinc/86/93/17/566869317.db2.gz FDHQCAXIUJOVHB-UHFFFAOYSA-N 1 2 288.416 3.730 50 30 CHEALO C=CCOc1ccccc1C[N@@H+](CC)Cc1nccs1 ZINC000055154599 566869329 /nfs/dbraw/zinc/86/93/29/566869329.db2.gz FDHQCAXIUJOVHB-UHFFFAOYSA-N 1 2 288.416 3.730 50 30 CHEALO N#Cc1ccccc1C[N@@H+]1CCCC[C@H]1c1nccs1 ZINC000195364681 567068315 /nfs/dbraw/zinc/06/83/15/567068315.db2.gz FBPXLYCRASJMIJ-HNNXBMFYSA-N 1 2 283.400 3.742 50 30 CHEALO N#Cc1ccccc1C[N@H+]1CCCC[C@H]1c1nccs1 ZINC000195364681 567068316 /nfs/dbraw/zinc/06/83/16/567068316.db2.gz FBPXLYCRASJMIJ-HNNXBMFYSA-N 1 2 283.400 3.742 50 30 CHEALO c1ccc2c(c1)CN(c1cccnc1)C2=[NH+]c1cccnc1 ZINC000252639845 567072356 /nfs/dbraw/zinc/07/23/56/567072356.db2.gz YODGAJHEKIORAJ-UHFFFAOYSA-N 1 2 286.338 3.575 50 30 CHEALO N#Cc1ccc(-c2ccc(OCCn3cc[nH+]c3)cc2)cc1 ZINC000090368674 567090390 /nfs/dbraw/zinc/09/03/90/567090390.db2.gz IDBUHWRRLAVKED-UHFFFAOYSA-N 1 2 289.338 3.501 50 30 CHEALO Cc1c[nH+]cc(NCc2cccc(OCCCC#N)c2)c1 ZINC000095430912 567134623 /nfs/dbraw/zinc/13/46/23/567134623.db2.gz QNGCXJMNPORKDA-UHFFFAOYSA-N 1 2 281.359 3.685 50 30 CHEALO CC[NH+]=C(Nc1ccc(Cl)cc1)c1cccnc1 ZINC000004051864 567184698 /nfs/dbraw/zinc/18/46/98/567184698.db2.gz CKXPFLFSWWFUER-UHFFFAOYSA-N 1 2 259.740 3.614 50 30 CHEALO CCCC(=O)C1=C([NH+]=c2cc[nH]cc2)CC(C)(C)CC1=O ZINC000000287258 567823903 /nfs/dbraw/zinc/82/39/03/567823903.db2.gz MHEHJQHGLABKRF-UHFFFAOYSA-N 1 2 286.375 3.506 50 30 CHEALO CCCC(=O)C1=C(Nc2cc[nH+]cc2)CC(C)(C)CC1=O ZINC000000287258 567823904 /nfs/dbraw/zinc/82/39/04/567823904.db2.gz MHEHJQHGLABKRF-UHFFFAOYSA-N 1 2 286.375 3.506 50 30 CHEALO C(=[NH+]/Cc1ccc2c(c1)OCO2)\c1ccc2[nH]ccc2c1 ZINC000019894268 567879623 /nfs/dbraw/zinc/87/96/23/567879623.db2.gz BLJSVFYVYVBYFP-GIJQJNRQSA-N 1 2 278.311 3.516 50 30 CHEALO C#CC[NH+](CC#C)Cc1sc2ccccc2c1Cl ZINC000072305045 567914041 /nfs/dbraw/zinc/91/40/41/567914041.db2.gz UBGAOZODJHOXFI-UHFFFAOYSA-N 1 2 273.788 3.623 50 30 CHEALO N#CCCCOc1ccc[nH+]c1NCc1cccc(F)c1 ZINC000162243425 570397995 /nfs/dbraw/zinc/39/79/95/570397995.db2.gz KLXQOSJUIJGMHY-UHFFFAOYSA-N 1 2 285.322 3.515 50 30 CHEALO C[NH+](C)c1ccc(NC=CC(=O)c2ccc(F)cc2)cc1 ZINC000007991386 170312508 /nfs/dbraw/zinc/31/25/08/170312508.db2.gz VVEACGVMMHJALJ-VAWYXSNFSA-N 1 2 284.334 3.700 50 30 aggregator CHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000000465264 566899761 /nfs/dbraw/zinc/89/97/61/566899761.db2.gz ITDRXFIWVAKGAB-UHFFFAOYSA-N 1 2 279.343 3.540 50 30 CHEALO C=C(Br)Cn1c2ccccc2[nH+]c1CCC ZINC000000446876 566899839 /nfs/dbraw/zinc/89/98/39/566899839.db2.gz WCYAJOZTTRWQGL-UHFFFAOYSA-N 1 2 279.181 3.897 50 30 CHEALO Cc1cc2[nH+]cn(CCOc3ccccc3C#N)c2cc1C ZINC000002881212 567151986 /nfs/dbraw/zinc/15/19/86/567151986.db2.gz YLSBXLPYFBSIBQ-UHFFFAOYSA-N 1 2 291.354 3.604 50 30 CHEALO CC[C@H]1CSC(Nc2ccc(C)c(Cl)c2)=[NH+]1 ZINC000000071813 567817536 /nfs/dbraw/zinc/81/75/36/567817536.db2.gz WUWAYPGYKSVNJG-VIFPVBQESA-N 1 2 254.786 3.751 50 30 CHEALO CC[C@@H]1CSC(Nc2ccc(C)c(Cl)c2)=[NH+]1 ZINC000000071818 567817653 /nfs/dbraw/zinc/81/76/53/567817653.db2.gz WUWAYPGYKSVNJG-SECBINFHSA-N 1 2 254.786 3.751 50 30 CHEALO Cc1ccc(C(=O)/C=C/c2c[nH+]cn2C(C)C)cc1[N+](=O)[O-] ZINC000864086110 1128976360 /nfs/dbraw/zinc/97/63/60/1128976360.db2.gz BMUZQWYSSLBQFH-VOTSOKGWSA-N 1 2 299.330 3.577 50 30 CHEALO N#Cc1ccccc1C[N@@H+]1CCCC[C@@H]1c1nccs1 ZINC000195364671 230396393 /nfs/dbraw/zinc/39/63/93/230396393.db2.gz FBPXLYCRASJMIJ-OAHLLOKOSA-N 1 2 283.400 3.742 50 30 CHEALO N#Cc1ccccc1C[N@H+]1CCCC[C@@H]1c1nccs1 ZINC000195364671 230396394 /nfs/dbraw/zinc/39/63/94/230396394.db2.gz FBPXLYCRASJMIJ-OAHLLOKOSA-N 1 2 283.400 3.742 50 30 CHEALO O=[N+]([O-])c1cccc(C=Nc2cccc(-c3c[nH]c[nH+]3)c2)c1 ZINC000085944402 179203675 /nfs/dbraw/zinc/20/36/75/179203675.db2.gz BYPTVYJBHMISDM-GIJQJNRQSA-N 1 2 292.298 3.736 50 30 CHEALO Nc1[nH+]c(-c2ccccc2)cn1/N=C/c1cccc(Cl)c1 ZINC000007674851 170297240 /nfs/dbraw/zinc/29/72/40/170297240.db2.gz QZQWFWDKBHHFIZ-VXLYETTFSA-N 1 2 296.761 3.668 50 30 CHEALO C[N@H+](Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1 ZINC000014158240 260078980 /nfs/dbraw/zinc/07/89/80/260078980.db2.gz CHGXWGYPRGUDLH-UHFFFAOYSA-N 1 2 293.395 3.800 50 30 CHEALO C[N@@H+](Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1 ZINC000014158240 260078982 /nfs/dbraw/zinc/07/89/82/260078982.db2.gz CHGXWGYPRGUDLH-UHFFFAOYSA-N 1 2 293.395 3.800 50 30 CHEALO C/C(=[NH+]\CCc1c[nH]c2ccccc12)c1ccccc1O ZINC000000099882 567818194 /nfs/dbraw/zinc/81/81/94/567818194.db2.gz ZWJMBJLWLVQRKH-CPNJWEJPSA-N 1 2 278.355 3.925 50 30 CHEALO Cc1ccc(NC(=O)O/[NH+]=C\c2ccc(N(C)C)cc2)cc1 ZINC000013113818 567864885 /nfs/dbraw/zinc/86/48/85/567864885.db2.gz WJHVYQRWALIBIG-PDGQHHTCSA-N 1 2 297.358 3.644 50 30 CHEALO CC(Cc1[nH]c2ccccc2[nH+]1)N=Nc1ccccc1 ZINC000000358208 567931218 /nfs/dbraw/zinc/93/12/18/567931218.db2.gz DARNXGRWSCNBCJ-UNOMPAQXSA-N 1 2 264.332 3.593 50 30 CHEALO CC1(C#N)CC[NH+](Cc2ccc(F)c(Cl)c2F)CC1 ZINC000215250817 570302793 /nfs/dbraw/zinc/30/27/93/570302793.db2.gz ZMGUNZUASLNHGL-UHFFFAOYSA-N 1 2 284.737 3.744 50 30 CHEALO N#CCC[NH2+][C@@H]1CCOc2ccc(-c3ccccc3)cc21 ZINC000299804090 570330285 /nfs/dbraw/zinc/33/02/85/570330285.db2.gz YKJGWOUJFLDZKI-QGZVFWFLSA-N 1 2 278.355 3.680 50 30 CHEALO CC[N@@H+](Cc1ccccc1OCC(C)C)C[C@H](C)C#N ZINC000072313431 1118389066 /nfs/dbraw/zinc/38/90/66/1118389066.db2.gz RAHYOQUEWXPWBH-OAHLLOKOSA-N 1 2 274.408 3.703 50 30 CHEALO CC[N@H+](Cc1ccccc1OCC(C)C)C[C@H](C)C#N ZINC000072313431 1118389070 /nfs/dbraw/zinc/38/90/70/1118389070.db2.gz RAHYOQUEWXPWBH-OAHLLOKOSA-N 1 2 274.408 3.703 50 30 CHEALO CC(=[NH+]Nc1cc(C)c2ccccc2n1)c1ccc(N)cc1 ZINC000005516438 170106949 /nfs/dbraw/zinc/10/69/49/170106949.db2.gz OQOAAIHGUCFZMK-FYJGNVAPSA-N 1 2 290.370 3.962 50 30 CHEALO C=CC[N@H+](Cc1c(C)noc1C)Cc1ccccc1F ZINC000056312541 518776785 /nfs/dbraw/zinc/77/67/85/518776785.db2.gz VYYKOYZFEMDZJR-UHFFFAOYSA-N 1 2 274.339 3.619 50 30 CHEALO C=CC[N@@H+](Cc1c(C)noc1C)Cc1ccccc1F ZINC000056312541 518776781 /nfs/dbraw/zinc/77/67/81/518776781.db2.gz VYYKOYZFEMDZJR-UHFFFAOYSA-N 1 2 274.339 3.619 50 30 CHEALO C#CC[N@@H+](CC=C)Cc1nc(-c2cccc(C)c2)oc1C ZINC000014965711 526899677 /nfs/dbraw/zinc/89/96/77/526899677.db2.gz SKBLSZNABHUYHK-UHFFFAOYSA-N 1 2 280.371 3.580 50 30 CHEALO C#CC[N@H+](CC=C)Cc1nc(-c2cccc(C)c2)oc1C ZINC000014965711 526899680 /nfs/dbraw/zinc/89/96/80/526899680.db2.gz SKBLSZNABHUYHK-UHFFFAOYSA-N 1 2 280.371 3.580 50 30 CHEALO O=[N+]([O-])c1ccc(-n2cccc2/C=[NH+]/C2CCCC2)cc1 ZINC000000973249 527343857 /nfs/dbraw/zinc/34/38/57/527343857.db2.gz FSPVQCQTBRXYNM-SFQUDFHCSA-N 1 2 283.331 3.747 50 30 CHEALO C=C(Br)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000000572548 566899051 /nfs/dbraw/zinc/89/90/51/566899051.db2.gz KMQHFWQOJKGPGX-UHFFFAOYSA-N 1 2 265.154 3.562 50 30 CHEALO CC(C)n1cc[nH+]c1-c1ccc(C(C)(C)C#N)cc1 ZINC000426667641 566991424 /nfs/dbraw/zinc/99/14/24/566991424.db2.gz SMFYAVILHGXGMP-UHFFFAOYSA-N 1 2 253.349 3.932 50 30 CHEALO C[C@H](CCc1ccccc1)/[NH+]=C/c1ccccc1O ZINC000057411838 567156511 /nfs/dbraw/zinc/15/65/11/567156511.db2.gz VCYKLZPEKINGBD-QFGUUYLXSA-N 1 2 253.345 3.832 50 30 CHEALO Cc1[nH+]c2cc(/N=C/c3ccccc3[N+](=O)[O-])ccc2n1C ZINC000000255202 567925707 /nfs/dbraw/zinc/92/57/07/567925707.db2.gz WSEXQAWOLIZUGH-LICLKQGHSA-N 1 2 294.314 3.541 50 30 CHEALO C=CCc1cc(C)ccc1OCCCCn1cc[nH+]c1 ZINC000016193141 527235711 /nfs/dbraw/zinc/23/57/11/527235711.db2.gz JDSHJGVFOVOWRM-UHFFFAOYSA-N 1 2 270.376 3.779 50 30 CHEALO C=CC[N@H+](Cc1cccs1)Cc1ccccc1C#N ZINC000058406369 566874848 /nfs/dbraw/zinc/87/48/48/566874848.db2.gz PKBBHRGYDZRIJA-UHFFFAOYSA-N 1 2 268.385 3.808 50 30 CHEALO C=CC[N@@H+](Cc1cccs1)Cc1ccccc1C#N ZINC000058406369 566874850 /nfs/dbraw/zinc/87/48/50/566874850.db2.gz PKBBHRGYDZRIJA-UHFFFAOYSA-N 1 2 268.385 3.808 50 30 CHEALO CN(C)c1ccc(C=[NH+]Nc2ccc3ccccc3n2)cc1 ZINC000004561056 567870608 /nfs/dbraw/zinc/87/06/08/567870608.db2.gz JKNZJAWNRPACOA-CPNJWEJPSA-N 1 2 290.370 3.747 50 30 CHEALO N#CCC[C@@H](C#N)C[N@H+]1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000028918541 567883937 /nfs/dbraw/zinc/88/39/37/567883937.db2.gz MSTOYVNTAJYNRW-XJKSGUPXSA-N 1 2 287.794 3.920 50 30 CHEALO N#CCC[C@@H](C#N)C[N@@H+]1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000028918541 567883938 /nfs/dbraw/zinc/88/39/38/567883938.db2.gz MSTOYVNTAJYNRW-XJKSGUPXSA-N 1 2 287.794 3.920 50 30 CHEALO Cc1ccc(/C=N\CC/[NH+]=C\c2ccc(C)cc2)cc1 ZINC000100141199 567917027 /nfs/dbraw/zinc/91/70/27/567917027.db2.gz MPGHYNJQWJVCOT-AXPXABNXSA-N 1 2 264.372 3.841 50 30 CHEALO CN(C)c1ccc(/C=C\C=[NH+]OC(=O)c2ccccc2)cc1 ZINC000252605832 567930296 /nfs/dbraw/zinc/93/02/96/567930296.db2.gz GNDSLBYSASXAJU-YOICKIESSA-N 1 2 294.354 3.609 50 30 CHEALO N#Cc1ccc(F)cc1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000095965736 185045997 /nfs/dbraw/zinc/04/59/97/185045997.db2.gz BGVGKEKEMNDQRK-UHFFFAOYSA-N 1 2 292.357 3.987 50 30 CHEALO N#Cc1ccc(F)cc1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000095965736 185045999 /nfs/dbraw/zinc/04/59/99/185045999.db2.gz BGVGKEKEMNDQRK-UHFFFAOYSA-N 1 2 292.357 3.987 50 30 CHEALO CCOc1cccc(/C=[NH+]/CCc2cccs2)c1O ZINC000006787678 521315490 /nfs/dbraw/zinc/31/54/90/521315490.db2.gz RWFHYVOEDDWHRH-LFIBNONCSA-N 1 2 275.373 3.514 50 30 CHEALO N#Cc1ccc(SCCCn2cc[nH+]c2)c(Cl)c1 ZINC000180438352 534798643 /nfs/dbraw/zinc/79/86/43/534798643.db2.gz IXBFCAYBBKRMDT-UHFFFAOYSA-N 1 2 277.780 3.591 50 30 CHEALO COc1ccccc1[C@H](C)[N@H+](C)Cc1ccccc1C#N ZINC000026333224 570348839 /nfs/dbraw/zinc/34/88/39/570348839.db2.gz LBSHYHUOPOYIRB-AWEZNQCLSA-N 1 2 280.371 3.760 50 30 CHEALO COc1ccccc1[C@H](C)[N@@H+](C)Cc1ccccc1C#N ZINC000026333224 570348843 /nfs/dbraw/zinc/34/88/43/570348843.db2.gz LBSHYHUOPOYIRB-AWEZNQCLSA-N 1 2 280.371 3.760 50 30 CHEALO C=CCc1cc(Cl)ccc1OCCCn1cc[nH+]c1 ZINC000003003488 1119268729 /nfs/dbraw/zinc/26/87/29/1119268729.db2.gz BOCODSNRXRWEGU-UHFFFAOYSA-N 1 2 276.767 3.734 50 30 CHEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2C)c1O ZINC000000464693 566900219 /nfs/dbraw/zinc/90/02/19/566900219.db2.gz MBHLTSFTHVNZHP-UHFFFAOYSA-N 1 2 293.370 3.620 50 30 CHEALO C(=C/c1ccccc1)\C=[NH+]\c1ccc(N2CCOCC2)cc1 ZINC000003001715 567860656 /nfs/dbraw/zinc/86/06/56/567860656.db2.gz GOAZUZPSORXXEJ-LIJKSJPWSA-N 1 2 292.382 3.939 50 30 CHEALO O=[N+]([O-])c1ccc(-n2cccc2/C=[NH+]\C2CCCC2)cc1 ZINC000103659565 567942943 /nfs/dbraw/zinc/94/29/43/567942943.db2.gz FSPVQCQTBRXYNM-ATVHPVEESA-N 1 2 283.331 3.747 50 30 CHEALO C=C(Br)Cn1c2ccccc2[nH+]c1CC ZINC000000552916 567943118 /nfs/dbraw/zinc/94/31/18/567943118.db2.gz STLZZYGRXNVQKV-UHFFFAOYSA-N 1 2 265.154 3.507 50 30 CHEALO N#CCCCOc1ccc[nH+]c1NCc1ccc(F)cc1 ZINC000162269968 570398348 /nfs/dbraw/zinc/39/83/48/570398348.db2.gz FALKRAQNPUTNBP-UHFFFAOYSA-N 1 2 285.322 3.515 50 30 CHEALO CC1(C#N)CC[NH+](Cc2ccccc2OC(F)(F)F)CC1 ZINC000215652190 1125572319 /nfs/dbraw/zinc/57/23/19/1125572319.db2.gz NLYVZVSKNOPKIZ-UHFFFAOYSA-N 1 2 298.308 3.711 50 30 CHEALO Cn1cc[nH+]c1CSc1ccc(C#N)c(C(F)(F)F)c1 ZINC000096007251 185063147 /nfs/dbraw/zinc/06/31/47/185063147.db2.gz KDMOIXKDYQVDJA-UHFFFAOYSA-N 1 2 297.305 3.603 50 30 CHEALO C=CC[NH+](CC=C)Cc1nc2ccccc2n1CCC ZINC000076555467 177037772 /nfs/dbraw/zinc/03/77/72/177037772.db2.gz KFGZLAPSZZORGY-UHFFFAOYSA-N 1 2 269.392 3.620 50 30 CHEALO Oc1ccccc1/C=[NH+]/CCc1ccc(Cl)cc1 ZINC000057411826 567156578 /nfs/dbraw/zinc/15/65/78/567156578.db2.gz NHZWJJBQEUGJJS-GZTJUZNOSA-N 1 2 259.736 3.707 50 30 CHEALO c1sc(N[NH+]=C2CCCCCN2)nc1-c1ccccc1 ZINC000000245715 567822780 /nfs/dbraw/zinc/82/27/80/567822780.db2.gz AOVWQNHSUJIFQB-UHFFFAOYSA-N 1 2 286.404 3.699 50 30 CHEALO Oc1ccc(Cl)cc1/C=[NH+]/CCc1ccccc1 ZINC000100290569 567912682 /nfs/dbraw/zinc/91/26/82/567912682.db2.gz BVBFOUQMCJEBKN-GZTJUZNOSA-N 1 2 259.736 3.707 50 30 CHEALO CCOC(=O)c1ccc(/[NH+]=C/N(C)c2ccccc2)cc1 ZINC000005139818 170070588 /nfs/dbraw/zinc/07/05/88/170070588.db2.gz GNGYPJUKIKDJQT-QGOAFFKASA-N 1 2 282.343 3.660 50 30 CHEALO CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1nccs1 ZINC000055211133 566868700 /nfs/dbraw/zinc/86/87/00/566868700.db2.gz AIJMWEMDJPEIAC-OAHLLOKOSA-N 1 2 284.428 3.795 50 30 CHEALO CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1nccs1 ZINC000055211133 566868707 /nfs/dbraw/zinc/86/87/07/566868707.db2.gz AIJMWEMDJPEIAC-OAHLLOKOSA-N 1 2 284.428 3.795 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(OC)cc1 ZINC000000617076 566898717 /nfs/dbraw/zinc/89/87/17/566898717.db2.gz SWIVYQUTPQGRRH-UHFFFAOYSA-N 1 2 293.370 3.843 50 30 CHEALO Cc1cccc(C2=CC[N@H+](C[C@H](C#N)CCC#N)CC2)c1 ZINC000092821824 566970980 /nfs/dbraw/zinc/97/09/80/566970980.db2.gz DBTKCDGUOATRRV-INIZCTEOSA-N 1 2 279.387 3.528 50 30 CHEALO Cc1cccc(C2=CC[N@@H+](C[C@H](C#N)CCC#N)CC2)c1 ZINC000092821824 566970990 /nfs/dbraw/zinc/97/09/90/566970990.db2.gz DBTKCDGUOATRRV-INIZCTEOSA-N 1 2 279.387 3.528 50 30 CHEALO Clc1cccc(Cl)c1/C=N/NC1=[NH+]CCCCC1 ZINC000016711839 567873727 /nfs/dbraw/zinc/87/37/27/567873727.db2.gz CLILYVNFIUCQNZ-RQZCQDPDSA-N 1 2 284.190 3.889 50 30 CHEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(C)s2)oc1C ZINC000020912525 570346215 /nfs/dbraw/zinc/34/62/15/570346215.db2.gz ZGLLHMQSGMVHKW-UHFFFAOYSA-N 1 2 286.400 3.641 50 30 CHEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(C)s2)oc1C ZINC000020912525 570346216 /nfs/dbraw/zinc/34/62/16/570346216.db2.gz ZGLLHMQSGMVHKW-UHFFFAOYSA-N 1 2 286.400 3.641 50 30 CHEALO C[NH+](C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N ZINC000050399810 570352932 /nfs/dbraw/zinc/35/29/32/570352932.db2.gz JKXOSLJLEBNRBI-VOTSOKGWSA-N 1 2 291.713 3.538 50 30 CHEALO C[NH+]=C(Nc1ccc(Cl)cc1)c1ccc(Cl)nc1 ZINC000033887823 567886845 /nfs/dbraw/zinc/88/68/45/567886845.db2.gz CKBPBTPMXOJIBP-UHFFFAOYSA-N 1 2 280.158 3.686 50 30 CHEALO Cc1ccc(/C=N/CC/[NH+]=C/c2ccc(C)cc2)cc1 ZINC000002167467 567044797 /nfs/dbraw/zinc/04/47/97/567044797.db2.gz MPGHYNJQWJVCOT-IWGRKNQJSA-N 1 2 264.372 3.841 50 30 CHEALO Cn1cc[nH+]c1-c1cccc(NCc2cccc(C#N)c2)c1 ZINC000095428703 567131921 /nfs/dbraw/zinc/13/19/21/567131921.db2.gz MEZHDTAIBJNNGY-UHFFFAOYSA-N 1 2 288.354 3.571 50 30 CHEALO N#Cc1ccc2[nH+]cc(/C=C/c3nc4ccccc4o3)n2c1 ZINC000072290529 567884247 /nfs/dbraw/zinc/88/42/47/567884247.db2.gz ZUELWIVQFBZTNI-SOFGYWHQSA-N 1 2 286.294 3.518 50 30 CHEALO CC(=CC(=O)c1ccc(Cl)cc1)Nc1cc[nH+]cc1 ZINC000100246383 567912505 /nfs/dbraw/zinc/91/25/05/567912505.db2.gz CWLCEHZBZZNYHN-ZHACJKMWSA-N 1 2 272.735 3.934 50 30 CHEALO COc1ccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000103615872 567915628 /nfs/dbraw/zinc/91/56/28/567915628.db2.gz MSMWQQXIWGOISU-LICLKQGHSA-N 1 2 265.316 3.631 50 30 CHEALO Cc1ccc(/C=N/CC/[NH+]=C\c2ccc(C)cc2)cc1 ZINC000100141201 567916947 /nfs/dbraw/zinc/91/69/47/567916947.db2.gz MPGHYNJQWJVCOT-LRVMPXQBSA-N 1 2 264.372 3.841 50 30 CHEALO Cc1ccc(/C=[NH+]/CC/N=C\c2ccc(C)cc2)cc1 ZINC000100141201 567916948 /nfs/dbraw/zinc/91/69/48/567916948.db2.gz MPGHYNJQWJVCOT-LRVMPXQBSA-N 1 2 264.372 3.841 50 30 CHEALO O=C(C[C@@H](c1[nH]cc[nH+]1)c1ccccc1)NC1CCCC1 ZINC000328592645 567917251 /nfs/dbraw/zinc/91/72/51/567917251.db2.gz RZTBFDQFYHKNNS-OAHLLOKOSA-N 1 2 283.375 3.831 50 30 CHEALO C=CCNc1nc(N2CCCCCC2)c2ccccc2[nH+]1 ZINC000041149500 567956266 /nfs/dbraw/zinc/95/62/66/567956266.db2.gz OHLFKRGFZIFFAC-UHFFFAOYSA-N 1 2 282.391 3.608 50 30 CHEALO C=CCNc1nc(N2CCCCCC2)[nH+]c2ccccc21 ZINC000041150841 570403683 /nfs/dbraw/zinc/40/36/83/570403683.db2.gz RCBGMPCMBAHVTJ-UHFFFAOYSA-N 1 2 282.391 3.608 50 30 CHEALO Oc1c(Cl)cc(Cl)cc1C=NNc1cc[nH+]cc1 ZINC000006403074 170198709 /nfs/dbraw/zinc/19/87/09/170198709.db2.gz WSCJSGBFIRHSJY-FRKPEAEDSA-N 1 2 282.130 3.540 50 30 CHEALO Cc1cccc(N[C@@H](C#N)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000004025484 567184864 /nfs/dbraw/zinc/18/48/64/567184864.db2.gz GMOUBHFYHUKCFO-SFHVURJKSA-N 1 2 288.354 3.858 50 30 CHEALO CCCC[C@@H]1CCC[S@@+](c2cc(O)ccc2O)C1 ZINC000004084795 567186404 /nfs/dbraw/zinc/18/64/04/567186404.db2.gz JJHMEXRLDBFMEI-XIKOKIGWSA-O 1 2 267.414 3.675 50 30 CHEALO OCC/[NH+]=C1\CCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000002075274 567844490 /nfs/dbraw/zinc/84/44/90/567844490.db2.gz JBYVFOPXRSPEMK-CZIZESTLSA-N 1 2 296.414 3.943 50 30 CHEALO C=CCSc1[nH+]cnc2c1cnn2-c1ccc(C)cc1C ZINC000004341727 567863688 /nfs/dbraw/zinc/86/36/88/567863688.db2.gz PDYRSTYLUZUDLH-UHFFFAOYSA-N 1 2 296.399 3.710 50 30 CHEALO CCC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000100398616 567913073 /nfs/dbraw/zinc/91/30/73/567913073.db2.gz JMOPJIQNJJMZHQ-UEZGOJAXSA-N 1 2 288.347 3.895 50 30 CHEALO N#CCC[C@H](C#N)C[N@H+]1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000105676190 567944998 /nfs/dbraw/zinc/94/49/98/567944998.db2.gz MSTOYVNTAJYNRW-CZUORRHYSA-N 1 2 287.794 3.920 50 30 CHEALO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000105676190 567945000 /nfs/dbraw/zinc/94/50/00/567945000.db2.gz MSTOYVNTAJYNRW-CZUORRHYSA-N 1 2 287.794 3.920 50 30 CHEALO N#CCC[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000025697797 570231038 /nfs/dbraw/zinc/23/10/38/570231038.db2.gz FVVOOQNAYQUWAK-CQSZACIVSA-N 1 2 274.414 3.671 50 30 CHEALO N#CCC[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000025697797 570231039 /nfs/dbraw/zinc/23/10/39/570231039.db2.gz FVVOOQNAYQUWAK-CQSZACIVSA-N 1 2 274.414 3.671 50 30 CHEALO CC(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1 ZINC000222916963 570273969 /nfs/dbraw/zinc/27/39/69/570273969.db2.gz PBCYEYHNCCLWDT-UNZYHPAISA-N 1 2 252.321 3.572 50 30 CHEALO CC(=C[NH2+]Nc1ccccc1)N=Nc1ccccc1 ZINC000222916963 570273971 /nfs/dbraw/zinc/27/39/71/570273971.db2.gz PBCYEYHNCCLWDT-UNZYHPAISA-N 1 2 252.321 3.572 50 30 CHEALO N#Cc1c(N)n2c(cc1-c1ccccc1)[nH+]c1ccccc12 ZINC000005827042 170144594 /nfs/dbraw/zinc/14/45/94/170144594.db2.gz INCPKQPXGWNQOO-UHFFFAOYSA-N 1 2 284.322 3.608 50 30 aggregator CHEALO CC(C)(C)c1nc(C[NH2+]Cc2cccc(C#N)c2)cs1 ZINC000078394282 177337054 /nfs/dbraw/zinc/33/70/54/177337054.db2.gz XHAVZDOCEGIGRX-UHFFFAOYSA-N 1 2 285.416 3.602 50 30 CHEALO C=CC[N@H+](Cc1ccccc1C#N)Cc1ccccc1OC ZINC000055405295 566868889 /nfs/dbraw/zinc/86/88/89/566868889.db2.gz ZIJHJNZVGRLKNT-UHFFFAOYSA-N 1 2 292.382 3.755 50 30 CHEALO C=CC[N@@H+](Cc1ccccc1C#N)Cc1ccccc1OC ZINC000055405295 566868892 /nfs/dbraw/zinc/86/88/92/566868892.db2.gz ZIJHJNZVGRLKNT-UHFFFAOYSA-N 1 2 292.382 3.755 50 30 CHEALO Cc1[nH]c2ccc(N=Cc3cccc([N+](=O)[O-])c3)cc2[nH+]1 ZINC000252463080 567053889 /nfs/dbraw/zinc/05/38/89/567053889.db2.gz YTBMZCSVRHPJMP-UHFFFAOYSA-N 1 2 280.287 3.530 50 30 CHEALO Cn1cc[nH+]c1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000057737282 567162025 /nfs/dbraw/zinc/16/20/25/567162025.db2.gz OMYJXXSMISAAMI-SNAWJCMRSA-N 1 2 281.142 3.623 50 30 CHEALO Cc1cccc2sc(NC(=O)C[NH+]3CCCCC3)nc21 ZINC000051448932 567893791 /nfs/dbraw/zinc/89/37/91/567893791.db2.gz YXMUQSKGDMUSPX-UHFFFAOYSA-N 1 2 289.404 3.679 50 30 CHEALO Cc1[nH]c2ccccc2c1/C=[NH+]\Cc1cn2ccccc2n1 ZINC000105922204 186091034 /nfs/dbraw/zinc/09/10/34/186091034.db2.gz DVECYSSWBGHYKI-ODLFYWEKSA-N 1 2 288.354 3.743 50 30 CHEALO CCC[C@@H]1/C(=N\O)C[C@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000137587909 566964237 /nfs/dbraw/zinc/96/42/37/566964237.db2.gz JMOPJIQNJJMZHQ-XRUBQZRRSA-N 1 2 288.347 3.895 50 30 CHEALO CN(C)c1ccc(C=[NH+]Nc2cccc3cccnc32)cc1 ZINC000252630248 567069999 /nfs/dbraw/zinc/06/99/99/567069999.db2.gz UXVIRGRVDIAGKQ-UHFFFAOYSA-N 1 2 290.370 3.747 50 30 CHEALO Cc1ccc(N=NC(C)Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000028294527 567150480 /nfs/dbraw/zinc/15/04/80/567150480.db2.gz BZCVWYXJVNSOBP-MOSHPQCFSA-N 1 2 278.359 3.902 50 30 CHEALO O=[N+]([O-])c1ccc([C@H]2C[NH+]=C(Nc3ccccc3)S2)cc1 ZINC000003226992 567851964 /nfs/dbraw/zinc/85/19/64/567851964.db2.gz NDDIFCAPHPKLIU-CQSZACIVSA-N 1 2 299.355 3.660 50 30 CHEALO COc1ccc(/C=N/c2ccc3c(c2)[nH+]c(C)n3C)cc1 ZINC000018212462 567940518 /nfs/dbraw/zinc/94/05/18/567940518.db2.gz UUPGGGHVAXUNKF-WOJGMQOQSA-N 1 2 279.343 3.641 50 30 CHEALO N#Cc1ccc(C[N@@H+](CCF)Cc2cccc(F)c2)cc1 ZINC000078971087 1118503798 /nfs/dbraw/zinc/50/37/98/1118503798.db2.gz GZWJUXZWOALEMM-UHFFFAOYSA-N 1 2 286.325 3.669 50 30 CHEALO N#Cc1ccc(C[N@H+](CCF)Cc2cccc(F)c2)cc1 ZINC000078971087 1118503799 /nfs/dbraw/zinc/50/37/99/1118503799.db2.gz GZWJUXZWOALEMM-UHFFFAOYSA-N 1 2 286.325 3.669 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccccc1F ZINC000006752543 170240940 /nfs/dbraw/zinc/24/09/40/170240940.db2.gz CSEHIBJEWGVJJK-UHFFFAOYSA-N 1 2 281.334 3.974 50 30 CHEALO Cc1[nH+]c(-c2ccc(C#N)cc2)n(-c2ccc(N)cc2)c1C ZINC000002553898 567149219 /nfs/dbraw/zinc/14/92/19/567149219.db2.gz ZTQTUATXALMELW-UHFFFAOYSA-N 1 2 288.354 3.610 50 30 CHEALO COc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1 ZINC000000463170 567831695 /nfs/dbraw/zinc/83/16/95/567831695.db2.gz VOZHUNIPUIQYDR-OUKQBFOZSA-N 1 2 296.370 3.570 50 30 CHEALO N#C[C@H](c1c[nH]c2ccccc21)[NH+]1CCCCCC1 ZINC000019772678 567879028 /nfs/dbraw/zinc/87/90/28/567879028.db2.gz URYIMUUOQGIFBH-MRXNPFEDSA-N 1 2 253.349 3.609 50 30 CHEALO Oc1ccc(O)c([S+]2CCC(c3ccccc3)CC2)c1 ZINC000022590636 570358598 /nfs/dbraw/zinc/35/85/98/570358598.db2.gz BUTIRTFIZUCTAM-UHFFFAOYSA-O 1 2 287.404 3.653 50 30 CHEALO CN(C)c1ccc(/C=C/C=[NH+]/OC(=O)c2ccccc2)cc1 ZINC000006995502 170260771 /nfs/dbraw/zinc/26/07/71/170260771.db2.gz GNDSLBYSASXAJU-KUZBFYBWSA-N 1 2 294.354 3.609 50 30 CHEALO CC[C@H](C)[N@H+](CC#Cc1ccccc1)Cc1nccs1 ZINC000055211134 523924018 /nfs/dbraw/zinc/92/40/18/523924018.db2.gz AIJMWEMDJPEIAC-HNNXBMFYSA-N 1 2 284.428 3.795 50 30 CHEALO CC[C@H](C)[N@@H+](CC#Cc1ccccc1)Cc1nccs1 ZINC000055211134 523924022 /nfs/dbraw/zinc/92/40/22/523924022.db2.gz AIJMWEMDJPEIAC-HNNXBMFYSA-N 1 2 284.428 3.795 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1cccs1 ZINC000004608295 566889423 /nfs/dbraw/zinc/88/94/23/566889423.db2.gz WMDOCQHIDCJHQI-UHFFFAOYSA-N 1 2 269.373 3.896 50 30 CHEALO N#CCC[C@H](C#N)C[N@H+]1CCC[C@H]1c1ccc(Cl)cc1 ZINC000241383134 566968149 /nfs/dbraw/zinc/96/81/49/566968149.db2.gz MSTOYVNTAJYNRW-CJNGLKHVSA-N 1 2 287.794 3.920 50 30 CHEALO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@H]1c1ccc(Cl)cc1 ZINC000241383134 566968153 /nfs/dbraw/zinc/96/81/53/566968153.db2.gz MSTOYVNTAJYNRW-CJNGLKHVSA-N 1 2 287.794 3.920 50 30 CHEALO O=C1CCCCC1=NNc1ccc([NH+]2CCCCC2)cc1 ZINC000252628613 567069756 /nfs/dbraw/zinc/06/97/56/567069756.db2.gz SUFSHLSOMFYULF-UHFFFAOYSA-N 1 2 285.391 3.588 50 30 CHEALO Fc1ccc(/N=C/c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000100939713 567939476 /nfs/dbraw/zinc/93/94/76/567939476.db2.gz GCBATEXUNWXEOY-YBFXNURJSA-N 1 2 265.291 3.762 50 30 CHEALO COc1ccc(O)c(/C=[NH+]/CCc2c[nH]c3ccccc23)c1 ZINC000003129785 169858675 /nfs/dbraw/zinc/85/86/75/169858675.db2.gz UCCBJYIBVULASF-YBFXNURJSA-N 1 2 294.354 3.544 50 30 CHEALO O=C(C=C1NC=[NH+]c2ccccc21)c1cc2ccccc2o1 ZINC000008520330 170338730 /nfs/dbraw/zinc/33/87/30/170338730.db2.gz HRJWPRIKBWFVFK-GDNBJRDFSA-N 1 2 288.306 3.920 50 30 CHEALO C[C@@H](CC#N)[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000040554285 174329911 /nfs/dbraw/zinc/32/99/11/174329911.db2.gz PFQUHZNLPLDNNS-LBPRGKRZSA-N 1 2 285.416 3.778 50 30 CHEALO Cc1cc2[nH+]cn(Cc3cccc(C#N)c3)c2cc1C ZINC000019804788 566862990 /nfs/dbraw/zinc/86/29/90/566862990.db2.gz GMGLDUABVWAOSA-UHFFFAOYSA-N 1 2 261.328 3.573 50 30 CHEALO N#CCC[C@@H](C#N)C[NH+]1CCC(=Cc2ccccc2)CC1 ZINC000089828176 567027137 /nfs/dbraw/zinc/02/71/37/567027137.db2.gz TYIDZHAZCVDAKI-SFHVURJKSA-N 1 2 279.387 3.609 50 30 CHEALO CCC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000100398610 567913114 /nfs/dbraw/zinc/91/31/14/567913114.db2.gz JMOPJIQNJJMZHQ-QNVPLHRRSA-N 1 2 288.347 3.895 50 30 CHEALO O=C1C=CC2=[NH+][C@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1 ZINC000000517288 567941973 /nfs/dbraw/zinc/94/19/73/567941973.db2.gz DDBSWDOVRIISKC-LIRRHRJNSA-N 1 2 294.398 3.884 50 30 biogenic CHEALO CC1(C)Cc2ccccc2C(Nc2ccc(F)c(F)c2)=[NH+]1 ZINC000018041785 570282810 /nfs/dbraw/zinc/28/28/10/570282810.db2.gz UIOFNRJCXIGQFZ-UHFFFAOYSA-N 1 2 286.325 3.967 50 30 CHEALO CC[C@@H]1/C(=N\O)C[C@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000018024175 570387474 /nfs/dbraw/zinc/38/74/74/570387474.db2.gz RJPIWROLZXALRW-CWPFMVKGSA-N 1 2 274.320 3.505 50 30 CHEALO CC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1 ZINC000004892908 529261265 /nfs/dbraw/zinc/26/12/65/529261265.db2.gz RJPIWROLZXALRW-QIJYZIRSSA-N 1 2 274.320 3.505 50 30 CHEALO CCCC[C@H]1CCC[S@@+](c2cc(O)ccc2O)C1 ZINC000004084798 567187210 /nfs/dbraw/zinc/18/72/10/567187210.db2.gz JJHMEXRLDBFMEI-SGTLLEGYSA-O 1 2 267.414 3.675 50 30 CHEALO c1ccc2c(c1)cccc2NC1=[NH+]CCCCS1 ZINC000017209215 567935150 /nfs/dbraw/zinc/93/51/50/567935150.db2.gz WKFNUOKSXONBIU-UHFFFAOYSA-N 1 2 256.374 3.944 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1cc(C)ccc1O ZINC000000463372 566898911 /nfs/dbraw/zinc/89/89/11/566898911.db2.gz XXRYDMOSGQXLFY-UHFFFAOYSA-N 1 2 293.370 3.848 50 30 CHEALO N#CCC[C@H](C#N)C[NH+]1CCC(=Cc2ccccc2)CC1 ZINC000089828177 567027674 /nfs/dbraw/zinc/02/76/74/567027674.db2.gz TYIDZHAZCVDAKI-GOSISDBHSA-N 1 2 279.387 3.609 50 30 CHEALO CC1(C#N)C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000034188955 567887098 /nfs/dbraw/zinc/88/70/98/567887098.db2.gz NSWNPSGUBRKOGU-UHFFFAOYSA-N 1 2 262.356 3.621 50 30 CHEALO CCc1ccc([C@@H]2CCCC[N@@H+]2CC2(C#N)CC2)o1 ZINC000095452711 567914999 /nfs/dbraw/zinc/91/49/99/567914999.db2.gz WXAOWGFVKOGBFP-AWEZNQCLSA-N 1 2 258.365 3.673 50 30 CHEALO CCc1ccc([C@@H]2CCCC[N@H+]2CC2(C#N)CC2)o1 ZINC000095452711 567915001 /nfs/dbraw/zinc/91/50/01/567915001.db2.gz WXAOWGFVKOGBFP-AWEZNQCLSA-N 1 2 258.365 3.673 50 30 CHEALO CCCC[NH+]=C(Nc1ccccc1)c1cccnc1 ZINC000050914226 567930567 /nfs/dbraw/zinc/93/05/67/567930567.db2.gz HPFSZPRWEHBZCY-UHFFFAOYSA-N 1 2 253.349 3.550 50 30 CHEALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)c(F)c1)c1ccccc1 ZINC000024982480 567956372 /nfs/dbraw/zinc/95/63/72/567956372.db2.gz GUUVAYSBUUCIRB-VQHVLOKHSA-N 1 2 292.313 3.908 50 30 CHEALO Cc1[nH+]c2cc(N=Cc3ccc(N(C)C)cc3)ccc2n1C ZINC000252612486 570376173 /nfs/dbraw/zinc/37/61/73/570376173.db2.gz IUFKTBAIOLFDPN-UHFFFAOYSA-N 1 2 292.386 3.698 50 30 CHEALO C=CC[NH+](CC=C)Cn1c(=S)oc2ccccc21 ZINC000003131561 1119774729 /nfs/dbraw/zinc/77/47/29/1119774729.db2.gz LSCLMNBSNSSBBU-UHFFFAOYSA-N 1 2 260.362 3.595 50 30 CHEALO CN(C)/C=[NH+]/c1nc(-c2ccc(Cl)cc2)cs1 ZINC000003134287 230367612 /nfs/dbraw/zinc/36/76/12/230367612.db2.gz WKWSJMZZPQSQPD-RIYZIHGNSA-N 1 2 265.769 3.685 50 30 CHEALO C[NH+](C)c1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000100450966 529783250 /nfs/dbraw/zinc/78/32/50/529783250.db2.gz NZADGJKUXBUGCH-OUKQBFOZSA-N 1 2 266.344 3.561 50 30 aggregator CHEALO C=CCn1c2ccccc2n2cc(C(C)(C)C)[nH+]c21 ZINC000000499546 169657337 /nfs/dbraw/zinc/65/73/37/169657337.db2.gz OGXSTIXLQQAFJW-UHFFFAOYSA-N 1 2 253.349 3.773 50 30 CHEALO CN(C)c1ccc(C=[NH+]Nc2cccc3cccnc32)cc1 ZINC000004991240 170050514 /nfs/dbraw/zinc/05/05/14/170050514.db2.gz UXVIRGRVDIAGKQ-DEDYPNTBSA-N 1 2 290.370 3.747 50 30 CHEALO O=C(/C=C/c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008715801 170348880 /nfs/dbraw/zinc/34/88/80/170348880.db2.gz RGMMFOHZUXUSPV-IZZDOVSWSA-N 1 2 274.323 3.768 50 30 CHEALO COc1cccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)c1 ZINC000000465479 525780737 /nfs/dbraw/zinc/78/07/37/525780737.db2.gz IZKMQDYOKKVELA-VAWYXSNFSA-N 1 2 296.370 3.570 50 30 CHEALO CCCC[C@H]1CCC[S@+](c2cc(O)ccc2O)C1 ZINC000004084792 567187199 /nfs/dbraw/zinc/18/71/99/567187199.db2.gz JJHMEXRLDBFMEI-KPZWWZAWSA-O 1 2 267.414 3.675 50 30 CHEALO N#Cc1ccc(Nc2cc[nH+]c3ccc(F)cc23)cc1 ZINC000032607199 567863264 /nfs/dbraw/zinc/86/32/64/567863264.db2.gz BPGHAUIMNRTPQN-UHFFFAOYSA-N 1 2 263.275 3.989 50 30 CHEALO OCC/[NH+]=C1/CCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000102893669 570285469 /nfs/dbraw/zinc/28/54/69/570285469.db2.gz JBYVFOPXRSPEMK-ZZEZOPTASA-N 1 2 296.414 3.943 50 30 CHEALO CC(=[NH+]Nc1ccc2ccccc2n1)c1ccc(N)cc1 ZINC000012362623 570311279 /nfs/dbraw/zinc/31/12/79/570311279.db2.gz GNMGLZJCXJHJLP-UDWIEESQSA-N 1 2 276.343 3.653 50 30 CHEALO C#CCn1c[nH+]c(-c2ccccc2)c1CCc1ccccc1 ZINC000065433858 570335851 /nfs/dbraw/zinc/33/58/51/570335851.db2.gz IPQXNIFDFASUKH-UHFFFAOYSA-N 1 2 286.378 3.969 50 30 CHEALO O=C(/C=C\c1ccc(-n2cc[nH+]c2)c(F)c1)c1ccccc1 ZINC000098004313 1129637342 /nfs/dbraw/zinc/63/73/42/1129637342.db2.gz GUUVAYSBUUCIRB-CLFYSBASSA-N 1 2 292.313 3.908 50 30 CHEALO O=C(C=C1NC=[NH+]c2ccccc21)c1cc2ccccc2o1 ZINC000105725416 186069730 /nfs/dbraw/zinc/06/97/30/186069730.db2.gz HRJWPRIKBWFVFK-XNTDXEJSSA-N 1 2 288.306 3.920 50 30 CHEALO C[C@H](CC#N)[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000040554286 174330168 /nfs/dbraw/zinc/33/01/68/174330168.db2.gz PFQUHZNLPLDNNS-GFCCVEGCSA-N 1 2 285.416 3.778 50 30 CHEALO C[C@@H](CCc1ccccc1)/[NH+]=C/c1ccccc1O ZINC000057411834 567155994 /nfs/dbraw/zinc/15/59/94/567155994.db2.gz VCYKLZPEKINGBD-RAOBZKRQSA-N 1 2 253.345 3.832 50 30 CHEALO O=[N+]([O-])c1ccc([C@@H]2C[NH+]=C(Nc3ccccc3)S2)cc1 ZINC000003226991 567851907 /nfs/dbraw/zinc/85/19/07/567851907.db2.gz NDDIFCAPHPKLIU-AWEZNQCLSA-N 1 2 299.355 3.660 50 30 CHEALO O=C(/C=C\c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097475340 567861199 /nfs/dbraw/zinc/86/11/99/567861199.db2.gz RGMMFOHZUXUSPV-WDZFZDKYSA-N 1 2 274.323 3.768 50 30 CHEALO CCOC(=O)c1ccc([NH+]=CN(C)c2ccccc2)cc1 ZINC000242495710 567923289 /nfs/dbraw/zinc/92/32/89/567923289.db2.gz GNGYPJUKIKDJQT-UHFFFAOYSA-N 1 2 282.343 3.660 50 30 CHEALO O=C(C[NH+]1CCCCC1)Nc1nc2ccc(F)cc2s1 ZINC000049691368 567946880 /nfs/dbraw/zinc/94/68/80/567946880.db2.gz ANASGDHAROWOGL-UHFFFAOYSA-N 1 2 293.367 3.509 50 30 CHEALO O=C(CCc1c[nH+]c[nH]1)NC[C@@H]1C[C@H]1C1CCCCC1 ZINC000329356333 570269159 /nfs/dbraw/zinc/26/91/59/570269159.db2.gz WEHGGVJEPKXKKI-ZFWWWQNUSA-N 1 2 275.396 3.515 50 30 CHEALO O=C(CCc1c[nH]c[nH+]1)NC[C@@H]1C[C@H]1C1CCCCC1 ZINC000329356333 570269162 /nfs/dbraw/zinc/26/91/62/570269162.db2.gz WEHGGVJEPKXKKI-ZFWWWQNUSA-N 1 2 275.396 3.515 50 30 CHEALO CN(C)/C=[NH+]/c1nc(-c2sccc2Cl)cs1 ZINC000005342016 170087980 /nfs/dbraw/zinc/08/79/80/170087980.db2.gz JMJNSMZRSSFHGI-WUXMJOGZSA-N 1 2 271.798 3.746 50 30 CHEALO CC[C@@H]1CSC(Nc2cccc(C(F)(F)F)c2)=[NH+]1 ZINC000005719049 170132647 /nfs/dbraw/zinc/13/26/47/170132647.db2.gz AWXKNVOWWOPEHD-SECBINFHSA-N 1 2 274.311 3.808 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(O)cc1 ZINC000006752541 170240621 /nfs/dbraw/zinc/24/06/21/170240621.db2.gz SHTJBSKULXZMEJ-UHFFFAOYSA-N 1 2 279.343 3.540 50 30 CHEALO O=C(/C=C/c1[nH]cc[nH+]1)c1cc2cc(Cl)ccc2o1 ZINC000071888701 567843401 /nfs/dbraw/zinc/84/34/01/567843401.db2.gz WPIMAARKBHGXQS-DUXPYHPUSA-N 1 2 272.691 3.705 50 30 CHEALO CCSc1cc(C(=O)Nc2c(C)cc[nH+]c2C)ccn1 ZINC000328595372 567923096 /nfs/dbraw/zinc/92/30/96/567923096.db2.gz SNYMZVCOJQHHMK-UHFFFAOYSA-N 1 2 287.388 3.842 50 30 CHEALO CC([NH2+]N(C)c1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000252641340 570377967 /nfs/dbraw/zinc/37/79/67/570377967.db2.gz ZCGLEGKLCQSRRW-UHFFFAOYSA-N 1 2 286.375 3.700 50 30 CHEALO N#Cc1cccc(-c2[nH+]ccn2CCc2ccc(F)cc2)c1 ZINC000067432314 570393727 /nfs/dbraw/zinc/39/37/27/570393727.db2.gz WMVCIAYCJOIECM-UHFFFAOYSA-N 1 2 291.329 3.804 50 30 CHEALO COc1ccc(C=Nc2ccccc2-c2c[nH]c[nH+]2)cc1 ZINC000252600560 567065997 /nfs/dbraw/zinc/06/59/97/567065997.db2.gz DSKQDNWFHSGMKA-UHFFFAOYSA-N 1 2 277.327 3.836 50 30 CHEALO CC(N=Nc1ccccc1)=C(C)[NH2+]Nc1ccccc1 ZINC000100070056 567217951 /nfs/dbraw/zinc/21/79/51/567217951.db2.gz NZSWAHHZVCLNEC-HBKJEHTGSA-N 1 2 266.348 3.962 50 30 CHEALO C=CCn1c[nH+]c(-c2ccccc2)c1CCSC ZINC000065533425 570335762 /nfs/dbraw/zinc/33/57/62/570335762.db2.gz ARCSSYXZJBVFBZ-UHFFFAOYSA-N 1 2 258.390 3.642 50 30 CHEALO N#Cc1ccc2[nH+]cc(/C=C\c3nc4ccccc4o3)n2c1 ZINC000096035107 185068525 /nfs/dbraw/zinc/06/85/25/185068525.db2.gz ZUELWIVQFBZTNI-VURMDHGXSA-N 1 2 286.294 3.518 50 30 CHEALO N#Cc1cccc(-c2[nH+]ccn2Cc2ccc(F)c(F)c2)c1 ZINC000071749189 176259756 /nfs/dbraw/zinc/25/97/56/176259756.db2.gz HDYRCHMXOMTJFP-UHFFFAOYSA-N 1 2 295.292 3.748 50 30 CHEALO N#CC1(C[N@@H+]2CCc3cc(-c4ccccc4)oc3C2)CC1 ZINC000089851142 567028294 /nfs/dbraw/zinc/02/82/94/567028294.db2.gz RDBAIAGRKMMURL-UHFFFAOYSA-N 1 2 278.355 3.608 50 30 CHEALO N#CC1(C[N@H+]2CCc3cc(-c4ccccc4)oc3C2)CC1 ZINC000089851142 567028299 /nfs/dbraw/zinc/02/82/99/567028299.db2.gz RDBAIAGRKMMURL-UHFFFAOYSA-N 1 2 278.355 3.608 50 30 CHEALO COc1ccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000252461474 567052371 /nfs/dbraw/zinc/05/23/71/567052371.db2.gz MSMWQQXIWGOISU-UHFFFAOYSA-N 1 2 265.316 3.631 50 30 CHEALO CCc1[nH+]c2cc(CNC(=O)C3CC3)ccc2n1C1CC1 ZINC000330031663 567125108 /nfs/dbraw/zinc/12/51/08/567125108.db2.gz CEZQGJXNCLPVQF-UHFFFAOYSA-N 1 2 283.375 3.800 50 30 CHEALO Cc1cccc(N[C@H](C#N)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000004025485 567185700 /nfs/dbraw/zinc/18/57/00/567185700.db2.gz GMOUBHFYHUKCFO-GOSISDBHSA-N 1 2 288.354 3.858 50 30 CHEALO CCCC[C@@H]1CCC[S@+](c2cc(O)ccc2O)C1 ZINC000004084789 567187519 /nfs/dbraw/zinc/18/75/19/567187519.db2.gz JJHMEXRLDBFMEI-KZULUSFZSA-O 1 2 267.414 3.675 50 30 CHEALO CC1CC[NH+](c2[nH]c(=S)c(C#N)c3c2CCCC3)CC1 ZINC000013454388 567855145 /nfs/dbraw/zinc/85/51/45/567855145.db2.gz SBAMMDXRXIIZJP-UHFFFAOYSA-N 1 2 287.432 3.731 50 30 CHEALO Cc1nc([C@@H](C)[N@H+](C)Cc2cccc(C#N)c2)c(C)s1 ZINC000065493477 567899537 /nfs/dbraw/zinc/89/95/37/567899537.db2.gz AMMZGIJQQUNSMW-LLVKDONJSA-N 1 2 285.416 3.825 50 30 CHEALO Cc1nc([C@@H](C)[N@@H+](C)Cc2cccc(C#N)c2)c(C)s1 ZINC000065493477 567899538 /nfs/dbraw/zinc/89/95/38/567899538.db2.gz AMMZGIJQQUNSMW-LLVKDONJSA-N 1 2 285.416 3.825 50 30 CHEALO Cc1[nH+]c2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc2n1C ZINC000000255210 567925730 /nfs/dbraw/zinc/92/57/30/567925730.db2.gz WPKYLSLTIZVMEE-LICLKQGHSA-N 1 2 294.314 3.541 50 30 CHEALO C[C@@H]([NH2+]Cc1ccccc1C#N)c1ccccc1F ZINC000024865809 567947933 /nfs/dbraw/zinc/94/79/33/567947933.db2.gz UGRIEFAKJYMHSN-GFCCVEGCSA-N 1 2 254.308 3.548 50 30 CHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(C)o1 ZINC000004662973 570247253 /nfs/dbraw/zinc/24/72/53/570247253.db2.gz QROYREAHPUIBAY-UHFFFAOYSA-N 1 2 267.332 3.736 50 30 CHEALO C=C(C)CN(CC)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1 ZINC000150907634 570345093 /nfs/dbraw/zinc/34/50/93/570345093.db2.gz AVIQBIDITPELQK-UHFFFAOYSA-N 1 2 298.390 3.517 50 30 CHEALO CCCCCCCn1c2ccccc2[nH+]c1CCCO ZINC000008440021 170336630 /nfs/dbraw/zinc/33/66/30/170336630.db2.gz CJHYGXCXVYVNTH-UHFFFAOYSA-N 1 2 274.408 3.932 50 30 CHEALO C=CC[NH+](CC=C)Cc1nc(-c2cccc(F)c2)oc1C ZINC000020454489 171208419 /nfs/dbraw/zinc/20/84/19/171208419.db2.gz DSWLCLVWVVQCOT-UHFFFAOYSA-N 1 2 286.350 3.963 50 30 CHEALO C[C@H]1[C@@H](C#N)C[N@@H+]1C(c1ccccc1)c1ccccc1 ZINC000196302456 567044752 /nfs/dbraw/zinc/04/47/52/567044752.db2.gz FWCNLDUDKXUUDF-YOEHRIQHSA-N 1 2 262.356 3.620 50 30 CHEALO C[C@H]1[C@@H](C#N)C[N@H+]1C(c1ccccc1)c1ccccc1 ZINC000196302456 567044759 /nfs/dbraw/zinc/04/47/59/567044759.db2.gz FWCNLDUDKXUUDF-YOEHRIQHSA-N 1 2 262.356 3.620 50 30 CHEALO CN(C)c1ccc(/C=C/C=[NH+]OC(=O)c2ccccc2)cc1 ZINC000252605831 567066246 /nfs/dbraw/zinc/06/62/46/567066246.db2.gz GNDSLBYSASXAJU-JWGBMQLESA-N 1 2 294.354 3.609 50 30 CHEALO N#C[C@@H]1CCC[N@H+](Cc2cnc(-c3ccccc3)s2)C1 ZINC000097578582 567910957 /nfs/dbraw/zinc/91/09/57/567910957.db2.gz LEWKEKPRGREALH-ZDUSSCGKSA-N 1 2 283.400 3.546 50 30 CHEALO N#C[C@@H]1CCC[N@@H+](Cc2cnc(-c3ccccc3)s2)C1 ZINC000097578582 567910958 /nfs/dbraw/zinc/91/09/58/567910958.db2.gz LEWKEKPRGREALH-ZDUSSCGKSA-N 1 2 283.400 3.546 50 30 CHEALO CC(C)/[NH+]=C/c1c2c(ccc1O)oc1c2CCCC1 ZINC000100086710 567911435 /nfs/dbraw/zinc/91/14/35/567911435.db2.gz YYKPHSFULFMFLS-RQZCQDPDSA-N 1 2 257.333 3.845 50 30 CHEALO Cc1ccc(NC(=O)O/[NH+]=C/c2ccc(N(C)C)cc2)cc1 ZINC000000194256 169570198 /nfs/dbraw/zinc/57/01/98/169570198.db2.gz WJHVYQRWALIBIG-LDADJPATSA-N 1 2 297.358 3.644 50 30 CHEALO CCCc1[nH+]c2ccccc2n1Cc1ccc(C#N)cc1 ZINC000008389239 170334614 /nfs/dbraw/zinc/33/46/14/170334614.db2.gz GAWUEHRFKQLFNV-UHFFFAOYSA-N 1 2 275.355 3.909 50 30 CHEALO N#Cc1ccc(-c2[nH+]ccn2CCOc2ccccc2)cc1 ZINC000071415696 176160578 /nfs/dbraw/zinc/16/05/78/176160578.db2.gz DUPWQOLQWSAVHH-UHFFFAOYSA-N 1 2 289.338 3.501 50 30 CHEALO CCc1ccc([C@H]2CCCC[N@@H+]2CC2(C#N)CC2)o1 ZINC000095452712 567914920 /nfs/dbraw/zinc/91/49/20/567914920.db2.gz WXAOWGFVKOGBFP-CQSZACIVSA-N 1 2 258.365 3.673 50 30 CHEALO CCc1ccc([C@H]2CCCC[N@H+]2CC2(C#N)CC2)o1 ZINC000095452712 567914921 /nfs/dbraw/zinc/91/49/21/567914921.db2.gz WXAOWGFVKOGBFP-CQSZACIVSA-N 1 2 258.365 3.673 50 30 CHEALO CC[N@@H+](Cc1ccccc1OCC(C)C)C[C@@H](C)C#N ZINC000072313430 1118389648 /nfs/dbraw/zinc/38/96/48/1118389648.db2.gz RAHYOQUEWXPWBH-HNNXBMFYSA-N 1 2 274.408 3.703 50 30 CHEALO CC[N@H+](Cc1ccccc1OCC(C)C)C[C@@H](C)C#N ZINC000072313430 1118389651 /nfs/dbraw/zinc/38/96/51/1118389651.db2.gz RAHYOQUEWXPWBH-HNNXBMFYSA-N 1 2 274.408 3.703 50 30 CHEALO C[NH+]=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000020405180 171182504 /nfs/dbraw/zinc/18/25/04/171182504.db2.gz NMHQIVLGSJRYQF-UHFFFAOYSA-N 1 2 289.722 3.546 50 30 CHEALO C=CC[N@H+](Cc1cccc(C)n1)Cc1ccccc1OC ZINC000055074463 566870050 /nfs/dbraw/zinc/87/00/50/566870050.db2.gz IDADIKIVJIJSEZ-UHFFFAOYSA-N 1 2 282.387 3.587 50 30 CHEALO C=CC[N@@H+](Cc1cccc(C)n1)Cc1ccccc1OC ZINC000055074463 566870054 /nfs/dbraw/zinc/87/00/54/566870054.db2.gz IDADIKIVJIJSEZ-UHFFFAOYSA-N 1 2 282.387 3.587 50 30 CHEALO Cc1cccc(C2=CC[N@H+](C[C@@H](C#N)CCC#N)CC2)c1 ZINC000092821825 566970088 /nfs/dbraw/zinc/97/00/88/566970088.db2.gz DBTKCDGUOATRRV-MRXNPFEDSA-N 1 2 279.387 3.528 50 30 CHEALO Cc1cccc(C2=CC[N@@H+](C[C@@H](C#N)CCC#N)CC2)c1 ZINC000092821825 566970090 /nfs/dbraw/zinc/97/00/90/566970090.db2.gz DBTKCDGUOATRRV-MRXNPFEDSA-N 1 2 279.387 3.528 50 30 CHEALO CCC[C@@H]1/C(=N\O)C[C@H](c2ccco2)[NH2+][C@@H]1c1ccco1 ZINC000016671714 567873496 /nfs/dbraw/zinc/87/34/96/567873496.db2.gz JMOPJIQNJJMZHQ-DPGBYQNNSA-N 1 2 288.347 3.895 50 30 CHEALO CC(C)Cn1c[nH+]cc1CNc1nc(C(C)C)ccc1C#N ZINC000952860847 1132014460 /nfs/dbraw/zinc/01/44/60/1132014460.db2.gz UTJIJDCVWFNDSW-UHFFFAOYSA-N 1 2 297.406 3.541 50 30 CHEALO C=CCc1cc(-c2[nH+]ccn2C(C)C)cc(OC)c1O ZINC000067588091 519121889 /nfs/dbraw/zinc/12/18/89/519121889.db2.gz WKZJSIQMIABWDN-UHFFFAOYSA-N 1 2 272.348 3.574 50 30 CHEALO Cc1cc2[nH+]cn(Cc3ccccc3C#N)c2cc1C ZINC000019804785 567121953 /nfs/dbraw/zinc/12/19/53/567121953.db2.gz KCCUUJMRBHWWFW-UHFFFAOYSA-N 1 2 261.328 3.573 50 30 CHEALO N#CCSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000002970593 570379025 /nfs/dbraw/zinc/37/90/25/570379025.db2.gz MAHFGXKBPMMRQT-UHFFFAOYSA-N 1 2 290.351 3.651 50 30 CHEALO