smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2nc(C[N@@H+]3CCC[C@@](C)(C#N)C3)ccc2c1 ZINC000826679649 1091756125 /nfs/dbraw/zinc/75/61/25/1091756125.db2.gz IFPVOQTZGMPWAN-IBGZPJMESA-N 1 2 322.412 3.319 50 30 DGEALO CC(=O)Nc1ccc2nc(C[N@H+]3CCC[C@@](C)(C#N)C3)ccc2c1 ZINC000826679649 1091756132 /nfs/dbraw/zinc/75/61/32/1091756132.db2.gz IFPVOQTZGMPWAN-IBGZPJMESA-N 1 2 322.412 3.319 50 30 DGEALO C=CCCC(=O)N1CCC[C@H](c2[nH+]ccn2CC2CCC2)C1 ZINC000095390086 185351150 /nfs/dbraw/zinc/35/11/50/185351150.db2.gz ONWULNNNEKZZNX-INIZCTEOSA-N 1 2 301.434 3.355 50 30 DGEALO [NH2+]=C(NOC(=O)C=Cc1ccccc1)c1ccccc1Cl ZINC000004551359 181123640 /nfs/dbraw/zinc/12/36/40/181123640.db2.gz QCIDBIGELGYJGH-ZHACJKMWSA-N 1 2 300.745 3.217 50 30 DGEALO C=CCNc1nnc(SCc2cn3cccc(C)c3[nH+]2)s1 ZINC000005754073 181281004 /nfs/dbraw/zinc/28/10/04/181281004.db2.gz POMLGKOUXAMGHH-UHFFFAOYSA-N 1 2 317.443 3.384 50 30 DGEALO COc1ccc(C=Nn2cc(-c3ccc(OC)cc3)[nH+]c2N)cc1 ZINC000008642334 400128233 /nfs/dbraw/zinc/12/82/33/400128233.db2.gz GJHJPGBFQCLNNC-UHFFFAOYSA-N 1 2 322.368 3.032 50 30 DGEALO Clc1ccccc1C[NH+]1CCN(N=Cc2ccccc2)CC1 ZINC000019790559 400187006 /nfs/dbraw/zinc/18/70/06/400187006.db2.gz PEVBCLNZSODYJG-UHFFFAOYSA-N 1 2 313.832 3.492 50 30 DGEALO N#CCc1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCO3)[nH+]c1 ZINC000170087377 400762719 /nfs/dbraw/zinc/76/27/19/400762719.db2.gz LZLRODOQHVGPSI-OAHLLOKOSA-N 1 2 307.353 3.218 50 30 DGEALO Cc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c1 ZINC000002214076 431249662 /nfs/dbraw/zinc/24/96/62/431249662.db2.gz MTINXHXFRMCURU-YVLHZVERSA-N 1 2 309.365 3.378 50 30 DGEALO COc1ccc(C[N@H+](C)Cc2cc(C#N)ccc2F)c(OC)c1 ZINC000011215289 431472262 /nfs/dbraw/zinc/47/22/62/431472262.db2.gz AESAYGSYBGWWBK-UHFFFAOYSA-N 1 2 314.360 3.347 50 30 DGEALO COc1ccc(C[N@@H+](C)Cc2cc(C#N)ccc2F)c(OC)c1 ZINC000011215289 431472266 /nfs/dbraw/zinc/47/22/66/431472266.db2.gz AESAYGSYBGWWBK-UHFFFAOYSA-N 1 2 314.360 3.347 50 30 DGEALO C=C(C)COc1ccccc1C(=O)N(C)Cc1[nH+]ccn1CC ZINC000055414946 431982303 /nfs/dbraw/zinc/98/23/03/431982303.db2.gz LROCEQQAXPPMOY-UHFFFAOYSA-N 1 2 313.401 3.130 50 30 DGEALO Nc1[nH+]c(-c2ccccc2)cn1N=CC1=Cc2ccccc2OC1 ZINC000252474458 432376962 /nfs/dbraw/zinc/37/69/62/432376962.db2.gz FJKVISSEUYNKOE-UHFFFAOYSA-N 1 2 316.364 3.442 50 30 DGEALO C[C@@H]1CN=C(Nc2ccc(NC3=[NH+]C[C@H](C)S3)cc2)S1 ZINC000017241948 337352051 /nfs/dbraw/zinc/35/20/51/337352051.db2.gz ZREQRVRTOGQDSB-AOOOYVTPSA-N 1 2 306.460 3.111 50 30 DGEALO C[C@@H]1C[NH+]=C(Nc2ccc(NC3=NC[C@H](C)S3)cc2)S1 ZINC000017241948 337352052 /nfs/dbraw/zinc/35/20/52/337352052.db2.gz ZREQRVRTOGQDSB-AOOOYVTPSA-N 1 2 306.460 3.111 50 30 DGEALO C#CC[N@@H+](CC(=O)Nc1cccc(F)c1)[C@@H]1CCc2ccccc21 ZINC000032935654 518256029 /nfs/dbraw/zinc/25/60/29/518256029.db2.gz WILAOFACEONCPS-LJQANCHMSA-N 1 2 322.383 3.387 50 30 DGEALO C#CC[N@H+](CC(=O)Nc1cccc(F)c1)[C@@H]1CCc2ccccc21 ZINC000032935654 518256036 /nfs/dbraw/zinc/25/60/36/518256036.db2.gz WILAOFACEONCPS-LJQANCHMSA-N 1 2 322.383 3.387 50 30 DGEALO C=CCn1c2ccccc2n(CCOc2ccccc2OC)c1=[NH2+] ZINC000020069514 519265763 /nfs/dbraw/zinc/26/57/63/519265763.db2.gz ZEUALQLEWCSSRS-UHFFFAOYSA-N 1 2 323.396 3.196 50 30 DGEALO C=C(C)C[NH+]1CCN(CCCC(=O)c2ccc(C)cc2)CC1 ZINC001506406373 1186223118 /nfs/dbraw/zinc/22/31/18/1186223118.db2.gz ZZIUKTNZHKUGAV-UHFFFAOYSA-N 1 2 300.446 3.152 50 30 DGEALO CCCc1cc(-n2cc[nH+]c2)n2c3ccccc3nc2c1C#N ZINC000004038675 181065655 /nfs/dbraw/zinc/06/56/55/181065655.db2.gz OCDMGUHTSHEJDJ-UHFFFAOYSA-N 1 2 301.353 3.497 50 30 DGEALO C=CCNc1nnc(SCc2cn3cc(C)ccc3[nH+]2)s1 ZINC000005754070 181281026 /nfs/dbraw/zinc/28/10/26/181281026.db2.gz UDKLJXNPPNPNOU-UHFFFAOYSA-N 1 2 317.443 3.384 50 30 DGEALO Cc1cc[nH+]cc1NCc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000170595147 432074060 /nfs/dbraw/zinc/07/40/60/432074060.db2.gz KCEOKECTDKDSRS-UHFFFAOYSA-N 1 2 303.369 3.274 50 30 DGEALO CC[N@@H+](CC(=O)N(C1CC1)C1CCC(C)CC1)C[C@@H](C)C#N ZINC000066424008 284381073 /nfs/dbraw/zinc/38/10/73/284381073.db2.gz VAYSBHHEIZTNAQ-PCKAHOCUSA-N 1 2 305.466 3.038 50 30 DGEALO CC[N@H+](CC(=O)N(C1CC1)C1CCC(C)CC1)C[C@@H](C)C#N ZINC000066424008 284381074 /nfs/dbraw/zinc/38/10/74/284381074.db2.gz VAYSBHHEIZTNAQ-PCKAHOCUSA-N 1 2 305.466 3.038 50 30 DGEALO Clc1ccc(C[NH+]2CCN(N=Cc3ccco3)CC2)cc1 ZINC000002703697 400082983 /nfs/dbraw/zinc/08/29/83/400082983.db2.gz RXWGSSPLWHKDPQ-UHFFFAOYSA-N 1 2 303.793 3.085 50 30 DGEALO Cc1nsc(N2CCC(CCCn3cc[nH+]c3)CC2)c1C#N ZINC000588015244 400180716 /nfs/dbraw/zinc/18/07/16/400180716.db2.gz WQJQOABZAQJLQX-UHFFFAOYSA-N 1 2 315.446 3.217 50 30 DGEALO COc1cc(C(=O)/C=C/c2ccc(-n3cc[nH+]c3)cc2)ccc1O ZINC000007900624 431367644 /nfs/dbraw/zinc/36/76/44/431367644.db2.gz SMQRJEDBMSMVQN-XBXARRHUSA-N 1 2 320.348 3.483 50 30 DGEALO C[C@@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1cccc(C#N)c1 ZINC000009501015 431437757 /nfs/dbraw/zinc/43/77/57/431437757.db2.gz UECCQPMXEXGRTA-GFCCVEGCSA-N 1 2 311.410 3.178 50 30 DGEALO C[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1cccc(C#N)c1 ZINC000009501015 431437766 /nfs/dbraw/zinc/43/77/66/431437766.db2.gz UECCQPMXEXGRTA-GFCCVEGCSA-N 1 2 311.410 3.178 50 30 DGEALO CC(C)NC(=S)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013519951 431556845 /nfs/dbraw/zinc/55/68/45/431556845.db2.gz YWHWPTDJZVLXPL-RMKNXTFCSA-N 1 2 303.475 3.012 50 30 DGEALO Cc1[nH+]c2ccccc2n1CCNc1snc(Cl)c1C#N ZINC000051427615 431952505 /nfs/dbraw/zinc/95/25/05/431952505.db2.gz WHBVDYGRJGWOBG-UHFFFAOYSA-N 1 2 317.805 3.438 50 30 DGEALO C[C@@H]([NH2+]Cc1nnc(C2CC2)n1C1CC1)c1cccc(C#N)c1 ZINC000097084071 431960027 /nfs/dbraw/zinc/96/00/27/431960027.db2.gz XORHCEKRBPBCFV-GFCCVEGCSA-N 1 2 307.401 3.213 50 30 DGEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@@H]1c1cccs1 ZINC000097199773 431964209 /nfs/dbraw/zinc/96/42/09/431964209.db2.gz REZBAPOUVLXMAB-CYBMUJFWSA-N 1 2 324.413 3.143 50 30 DGEALO CSc1nc(-c2ccccc2)nc([NH+]=CN(C)C)c1C(C)=O ZINC000252642936 432384883 /nfs/dbraw/zinc/38/48/83/432384883.db2.gz ZRJFXLZOYXLYEI-UHFFFAOYSA-N 1 2 314.414 3.290 50 30 DGEALO N#Cc1cc(NCc2ccccc2-n2cc[nH+]c2)ccc1[N+](=O)[O-] ZINC000195575644 432628394 /nfs/dbraw/zinc/62/83/94/432628394.db2.gz HOSHEIHEMRKBDD-UHFFFAOYSA-N 1 2 319.324 3.264 50 30 DGEALO C=CC[NH+]1CCN(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000534672964 334321300 /nfs/dbraw/zinc/32/13/00/334321300.db2.gz SMHMVAFSYRODSR-INIZCTEOSA-N 1 2 315.461 3.384 50 30 DGEALO C[C@H](CC#N)Sc1ccccc1NC(=O)[C@@H](C)n1cc[nH+]c1 ZINC000066855920 526218803 /nfs/dbraw/zinc/21/88/03/526218803.db2.gz FYPOFGASOFIDHQ-CHWSQXEVSA-N 1 2 314.414 3.477 50 30 DGEALO NC(Cc1ccccc1)=[NH+]OCc1cc(-c2ccccc2)no1 ZINC000058370845 526814460 /nfs/dbraw/zinc/81/44/60/526814460.db2.gz BJJHUCCQEOCMIJ-UHFFFAOYSA-N 1 2 307.353 3.373 50 30 DGEALO C=C(Cl)C[N@@H+]1CCC[C@H](c2ncc(Br)cn2)C1 ZINC000952994243 662210928 /nfs/dbraw/zinc/21/09/28/662210928.db2.gz NNJFEXPQWBGNOJ-JTQLQIEISA-N 1 2 316.630 3.171 50 30 DGEALO C=C(Cl)C[N@H+]1CCC[C@H](c2ncc(Br)cn2)C1 ZINC000952994243 662210931 /nfs/dbraw/zinc/21/09/31/662210931.db2.gz NNJFEXPQWBGNOJ-JTQLQIEISA-N 1 2 316.630 3.171 50 30 DGEALO CN(C)c1[nH+]cccc1NC(=O)c1cccc(SCC#N)c1 ZINC000079024358 185147002 /nfs/dbraw/zinc/14/70/02/185147002.db2.gz OJTJUGBSWXFZCN-UHFFFAOYSA-N 1 2 312.398 3.016 50 30 DGEALO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000005422985 181242107 /nfs/dbraw/zinc/24/21/07/181242107.db2.gz XNSVKXZUVDXPAA-WOJGMQOQSA-N 1 2 316.405 3.212 50 30 DGEALO N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000006657566 181366286 /nfs/dbraw/zinc/36/62/86/181366286.db2.gz XIUUIRUTQLOOJA-UHFFFAOYSA-N 1 2 306.281 3.444 50 30 DGEALO C[N@H+](Cc1cnn(-c2ccccc2)c1)Cc1ccccc1C#N ZINC000016384161 182043559 /nfs/dbraw/zinc/04/35/59/182043559.db2.gz KKKXQDLUFKJXAD-UHFFFAOYSA-N 1 2 302.381 3.376 50 30 DGEALO C[N@@H+](Cc1cnn(-c2ccccc2)c1)Cc1ccccc1C#N ZINC000016384161 182043560 /nfs/dbraw/zinc/04/35/60/182043560.db2.gz KKKXQDLUFKJXAD-UHFFFAOYSA-N 1 2 302.381 3.376 50 30 DGEALO CCN(CC)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)c[nH+]1 ZINC000040153725 183040492 /nfs/dbraw/zinc/04/04/92/183040492.db2.gz LRULEHFXLREYKZ-UHFFFAOYSA-N 1 2 311.345 3.451 50 30 DGEALO Cc1cc([C@@H]2CCC[N@@H+]2Cc2cn3ccccc3c2C#N)on1 ZINC000044975787 183471771 /nfs/dbraw/zinc/47/17/71/183471771.db2.gz VEAXXVASODBDRD-KRWDZBQOSA-N 1 2 306.369 3.445 50 30 DGEALO Cc1cc([C@@H]2CCC[N@H+]2Cc2cn3ccccc3c2C#N)on1 ZINC000044975787 183471773 /nfs/dbraw/zinc/47/17/73/183471773.db2.gz VEAXXVASODBDRD-KRWDZBQOSA-N 1 2 306.369 3.445 50 30 DGEALO Cc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+](C)C)C1=O ZINC000002209874 431248848 /nfs/dbraw/zinc/24/88/48/431248848.db2.gz PCQSBAQWHVMLIY-YVLHZVERSA-N 1 2 309.365 3.378 50 30 DGEALO C[N@H+](CCCC#N)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000009112402 431420670 /nfs/dbraw/zinc/42/06/70/431420670.db2.gz SCOFFNQAKUKDJC-UHFFFAOYSA-N 1 2 300.189 3.167 50 30 DGEALO C[N@@H+](CCCC#N)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000009112402 431420674 /nfs/dbraw/zinc/42/06/74/431420674.db2.gz SCOFFNQAKUKDJC-UHFFFAOYSA-N 1 2 300.189 3.167 50 30 DGEALO Cn1cc[nH+]c1[C@@H](Nc1ccc(C#N)cn1)c1cccc(F)c1 ZINC000009317653 431431599 /nfs/dbraw/zinc/43/15/99/431431599.db2.gz VNKKUJZOSDMFAA-INIZCTEOSA-N 1 2 307.332 3.027 50 30 DGEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccccc2Cl)cc1C ZINC000012655325 431522749 /nfs/dbraw/zinc/52/27/49/431522749.db2.gz JMFWDKZQMNVUSD-UHFFFAOYSA-N 1 2 302.761 3.434 50 30 DGEALO CCn1cc(C[N@@H+]2CCC[C@@H]2c2nc(C(C)C)no2)cc1C#N ZINC000077299915 431581670 /nfs/dbraw/zinc/58/16/70/431581670.db2.gz CPBOKURHHNPQMG-OAHLLOKOSA-N 1 2 313.405 3.223 50 30 DGEALO CCn1cc(C[N@H+]2CCC[C@@H]2c2nc(C(C)C)no2)cc1C#N ZINC000077299915 431581674 /nfs/dbraw/zinc/58/16/74/431581674.db2.gz CPBOKURHHNPQMG-OAHLLOKOSA-N 1 2 313.405 3.223 50 30 DGEALO c1ccc2sc(NC3=[NH+]CN(C4CCCCC4)CN3)nc2c1 ZINC000019325325 431618832 /nfs/dbraw/zinc/61/88/32/431618832.db2.gz UKEYTMUKROKNJH-UHFFFAOYSA-N 1 2 315.446 3.026 50 30 DGEALO Cc1ccccc1CO[NH+]=C(N)c1ccc(N2CCCCC2)nc1 ZINC000048375381 431925235 /nfs/dbraw/zinc/92/52/35/431925235.db2.gz YHZYPOPBRRXBQZ-UHFFFAOYSA-N 1 2 324.428 3.217 50 30 DGEALO C=C(Br)C[NH2+]Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000095960806 431927785 /nfs/dbraw/zinc/92/77/85/431927785.db2.gz GTNJRPKCBKXUDP-UHFFFAOYSA-N 1 2 305.559 3.246 50 30 DGEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@H]1c1cccs1 ZINC000097199772 431964268 /nfs/dbraw/zinc/96/42/68/431964268.db2.gz REZBAPOUVLXMAB-ZDUSSCGKSA-N 1 2 324.413 3.143 50 30 DGEALO CCCCCCCn1c2ccccc2n(CC(=O)OCC)c1=[NH2+] ZINC000102481095 431994842 /nfs/dbraw/zinc/99/48/42/431994842.db2.gz KCXWJCILEMCIIL-UHFFFAOYSA-N 1 2 317.433 3.456 50 30 DGEALO CC(=O)Nc1ccc(CCNC(=O)C(C)(C)c2c[nH]c[nH+]2)cc1 ZINC000328594436 434288827 /nfs/dbraw/zinc/28/88/27/434288827.db2.gz JUNDFXMVAWHADU-UHFFFAOYSA-N 1 2 314.389 3.494 50 30 DGEALO C=CCCC(=O)NC[C@H](c1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000408518076 434584340 /nfs/dbraw/zinc/58/43/40/434584340.db2.gz SVXIZQBORFICSP-OAHLLOKOSA-N 1 2 303.793 3.208 50 30 DGEALO C[N@H+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1cccs1 ZINC000082102088 192356047 /nfs/dbraw/zinc/35/60/47/192356047.db2.gz XZEWROQGAALBQB-UHFFFAOYSA-N 1 2 304.371 3.197 50 30 DGEALO C[N@@H+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1cccs1 ZINC000082102088 192356049 /nfs/dbraw/zinc/35/60/49/192356049.db2.gz XZEWROQGAALBQB-UHFFFAOYSA-N 1 2 304.371 3.197 50 30 DGEALO C[N@H+](CCC#N)Cc1cc(Br)cc2cccnc21 ZINC000095413939 185358257 /nfs/dbraw/zinc/35/82/57/185358257.db2.gz NYNVSIAKZQLRGK-UHFFFAOYSA-N 1 2 304.191 3.343 50 30 DGEALO C[N@@H+](CCC#N)Cc1cc(Br)cc2cccnc21 ZINC000095413939 185358258 /nfs/dbraw/zinc/35/82/58/185358258.db2.gz NYNVSIAKZQLRGK-UHFFFAOYSA-N 1 2 304.191 3.343 50 30 DGEALO C[C@@H](NC(=O)C[N@H+](CCC#N)[C@H](C)C1CC1)c1ccc(F)cc1 ZINC000106671052 432021035 /nfs/dbraw/zinc/02/10/35/432021035.db2.gz RVKOFZSZVBQTHW-ZIAGYGMSSA-N 1 2 317.408 3.017 50 30 DGEALO C[C@@H](NC(=O)C[N@@H+](CCC#N)[C@H](C)C1CC1)c1ccc(F)cc1 ZINC000106671052 432021036 /nfs/dbraw/zinc/02/10/36/432021036.db2.gz RVKOFZSZVBQTHW-ZIAGYGMSSA-N 1 2 317.408 3.017 50 30 DGEALO C#CC[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)cc1)c1ccccn1 ZINC000170591946 432073060 /nfs/dbraw/zinc/07/30/60/432073060.db2.gz DEIMFCLQHAWNKV-GOSISDBHSA-N 1 2 317.348 3.189 50 30 DGEALO C=CC[N@@H+](CC(=O)N(C(C)C)C(C)C)Cc1ccccc1F ZINC000056312413 184009845 /nfs/dbraw/zinc/00/98/45/184009845.db2.gz COLZZIZTWFYLGF-UHFFFAOYSA-N 1 2 306.425 3.459 50 30 DGEALO C=CC[N@H+](CC(=O)N(C(C)C)C(C)C)Cc1ccccc1F ZINC000056312413 184009846 /nfs/dbraw/zinc/00/98/46/184009846.db2.gz COLZZIZTWFYLGF-UHFFFAOYSA-N 1 2 306.425 3.459 50 30 DGEALO C[N@@H+]1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1 ZINC000019889376 277189009 /nfs/dbraw/zinc/18/90/09/277189009.db2.gz PGZJGEYCZICMSG-UHFFFAOYSA-N 1 2 320.421 3.405 50 30 DGEALO C[N@H+]1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1 ZINC000019889376 277189011 /nfs/dbraw/zinc/18/90/11/277189011.db2.gz PGZJGEYCZICMSG-UHFFFAOYSA-N 1 2 320.421 3.405 50 30 DGEALO COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)[nH+]c2N)cc1 ZINC000000240662 431151921 /nfs/dbraw/zinc/15/19/21/431151921.db2.gz GJHJPGBFQCLNNC-RGVLZGJSSA-N 1 2 322.368 3.032 50 30 DGEALO [NH2+]=C(NOC(=O)c1ccccc1-c1ccccc1)c1ccncc1 ZINC000005013721 431303401 /nfs/dbraw/zinc/30/34/01/431303401.db2.gz ISCRXEQYCZIFPR-UHFFFAOYSA-N 1 2 317.348 3.226 50 30 DGEALO C[C@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1cccc(C#N)c1 ZINC000009501018 431437154 /nfs/dbraw/zinc/43/71/54/431437154.db2.gz UECCQPMXEXGRTA-LBPRGKRZSA-N 1 2 311.410 3.178 50 30 DGEALO C[C@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1cccc(C#N)c1 ZINC000009501018 431437159 /nfs/dbraw/zinc/43/71/59/431437159.db2.gz UECCQPMXEXGRTA-LBPRGKRZSA-N 1 2 311.410 3.178 50 30 DGEALO O=C(CCn1cc[nH+]c1)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055035740 431974703 /nfs/dbraw/zinc/97/47/03/431974703.db2.gz CHZUAPJOECOQIZ-UHFFFAOYSA-N 1 2 321.424 3.096 50 30 DGEALO Cc1cc(NCc2ccc(C#N)cc2)nc(-c2ccncc2)[nH+]1 ZINC000057827251 431993949 /nfs/dbraw/zinc/99/39/49/431993949.db2.gz MHKCRZZQNWOXPU-UHFFFAOYSA-N 1 2 301.353 3.331 50 30 DGEALO Cc1csc([C@@H](C#N)C(=O)c2cccc(Cn3cc[nH+]c3)c2)n1 ZINC000241171032 432815593 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CC(C)c1ocnc1CO[NH+]=C(N)Cc1ccccc1Cl ZINC000092312643 662329544 /nfs/dbraw/zinc/32/95/44/662329544.db2.gz CZIBDQBXWCLEBE-UHFFFAOYSA-N 1 2 307.781 3.483 50 30 DGEALO C=CCn1c2ccccc2n(C[C@H](O)c2ccc(C)cc2)c1=[NH2+] ZINC000020058047 182184167 /nfs/dbraw/zinc/18/41/67/182184167.db2.gz UJLIPSKFFYIKKS-SFHVURJKSA-N 1 2 307.397 3.150 50 30 DGEALO [NH2+]=C(NOC(=O)c1ccccc1-c1ccccc1)c1cccnc1 ZINC000005013567 256518408 /nfs/dbraw/zinc/51/84/08/256518408.db2.gz JXVYVFVQFDJDAB-UHFFFAOYSA-N 1 2 317.348 3.226 50 30 DGEALO Cc1sc(NC(=O)Cc2cn3cccc(C)c3[nH+]2)c(C#N)c1C ZINC000069655398 431208227 /nfs/dbraw/zinc/20/82/27/431208227.db2.gz RPNMLVRRFLIEEB-UHFFFAOYSA-N 1 2 324.409 3.374 50 30 DGEALO Cc1nc(Cn2cc[nH+]c2-c2ccc(C#CCCO)cc2)cs1 ZINC000071552068 431283863 /nfs/dbraw/zinc/28/38/63/431283863.db2.gz WKTGNOYOZMMUHI-UHFFFAOYSA-N 1 2 323.421 3.097 50 30 DGEALO C[C@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1ccc(C#N)cc1 ZINC000007878458 431366693 /nfs/dbraw/zinc/36/66/93/431366693.db2.gz ZGPNRJYYBLTSOJ-LBPRGKRZSA-N 1 2 311.410 3.178 50 30 DGEALO C[C@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1ccc(C#N)cc1 ZINC000007878458 431366697 /nfs/dbraw/zinc/36/66/97/431366697.db2.gz ZGPNRJYYBLTSOJ-LBPRGKRZSA-N 1 2 311.410 3.178 50 30 DGEALO C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC(C)(C)[N@H+](C)C1 ZINC000020840828 431626338 /nfs/dbraw/zinc/62/63/38/431626338.db2.gz NDDUBLGQKFFMCH-UHFFFAOYSA-N 1 2 321.471 3.073 50 30 DGEALO C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC(C)(C)[N@@H+](C)C1 ZINC000020840828 431626347 /nfs/dbraw/zinc/62/63/47/431626347.db2.gz NDDUBLGQKFFMCH-UHFFFAOYSA-N 1 2 321.471 3.073 50 30 DGEALO C[N@H+](Cc1ccccc1C#N)[C@H]1CCCN(c2ccccc2)C1=O ZINC000078736500 431702297 /nfs/dbraw/zinc/70/22/97/431702297.db2.gz ASHKFAUYAFUWPD-IBGZPJMESA-N 1 2 319.408 3.186 50 30 DGEALO C[N@@H+](Cc1ccccc1C#N)[C@H]1CCCN(c2ccccc2)C1=O ZINC000078736500 431702301 /nfs/dbraw/zinc/70/23/01/431702301.db2.gz ASHKFAUYAFUWPD-IBGZPJMESA-N 1 2 319.408 3.186 50 30 DGEALO C=CCNC(=O)C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1 ZINC000029204111 431716348 /nfs/dbraw/zinc/71/63/48/431716348.db2.gz GJOCOSVYDPWTRL-AWEZNQCLSA-N 1 2 315.442 3.126 50 30 DGEALO C=CCNC(=O)C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1 ZINC000029204111 431716356 /nfs/dbraw/zinc/71/63/56/431716356.db2.gz GJOCOSVYDPWTRL-AWEZNQCLSA-N 1 2 315.442 3.126 50 30 DGEALO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)Cn1cc[nH+]c1 ZINC000055392956 431980902 /nfs/dbraw/zinc/98/09/02/431980902.db2.gz ZOOMVTBAJSMEDH-MSOLQXFVSA-N 1 2 307.397 3.358 50 30 DGEALO C[C@H]([NH2+]Cc1nnc(C2CC2)n1C1CC1)c1cccc(C#N)c1 ZINC000097084070 431960222 /nfs/dbraw/zinc/96/02/22/431960222.db2.gz XORHCEKRBPBCFV-LBPRGKRZSA-N 1 2 307.401 3.213 50 30 DGEALO C(=N/CC/[NH+]=C/c1ccc2c(c1)COC2)\c1ccc2c(c1)COC2 ZINC000100442256 431981956 /nfs/dbraw/zinc/98/19/56/431981956.db2.gz CCWUYJVWFWVYRF-VGENTYGXSA-N 1 2 320.392 3.285 50 30 DGEALO N#Cc1ccnc(NCc2[nH+]ccn2CCCc2ccccc2)c1 ZINC000330032583 432890117 /nfs/dbraw/zinc/89/01/17/432890117.db2.gz PJPADSSXZRCFOS-UHFFFAOYSA-N 1 2 317.396 3.395 50 30 DGEALO CCCCc1ccc(CC(=O)N[C@](C)(C#N)C[NH+](C)C)cc1 ZINC000328594803 434289061 /nfs/dbraw/zinc/28/90/61/434289061.db2.gz BZCODBHKMJQCBV-GOSISDBHSA-N 1 2 301.434 3.372 50 30 DGEALO C(=[NH+]/CC/N=C\c1ccc2c(c1)COC2)\c1ccc2c(c1)COC2 ZINC000004578953 518376468 /nfs/dbraw/zinc/37/64/68/518376468.db2.gz CCWUYJVWFWVYRF-CHQRTDLRSA-N 1 2 320.392 3.285 50 30 DGEALO C(=N/CC/[NH+]=C\c1ccc2c(c1)COC2)\c1ccc2c(c1)COC2 ZINC000004578953 518376474 /nfs/dbraw/zinc/37/64/74/518376474.db2.gz CCWUYJVWFWVYRF-CHQRTDLRSA-N 1 2 320.392 3.285 50 30 DGEALO Cc1ccc(-c2nc(CO[NH+]=C(N)Cc3ccccc3)no2)cc1 ZINC000058342536 525813835 /nfs/dbraw/zinc/81/38/35/525813835.db2.gz FVNJQDCCCFSQDA-UHFFFAOYSA-N 1 2 322.368 3.077 50 30 DGEALO N#Cc1cccc(OCC[N@@H+]2CCC[C@H]2c2noc(C3CC3)n2)c1 ZINC000084374567 545788996 /nfs/dbraw/zinc/78/89/96/545788996.db2.gz GHSVIODZGIXUBO-INIZCTEOSA-N 1 2 324.384 3.035 50 30 DGEALO N#Cc1cccc(OCC[N@H+]2CCC[C@H]2c2noc(C3CC3)n2)c1 ZINC000084374567 545788999 /nfs/dbraw/zinc/78/89/99/545788999.db2.gz GHSVIODZGIXUBO-INIZCTEOSA-N 1 2 324.384 3.035 50 30 DGEALO O=C(Cn1c2ccccc2[nH+]c1C1CCCCC1)Nc1nc[nH]n1 ZINC000090367658 185293036 /nfs/dbraw/zinc/29/30/36/185293036.db2.gz SJRWIRCMBZCLBF-UHFFFAOYSA-N 1 2 324.388 3.490 50 30 DGEALO COc1ccc([C@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)c(OC)c1 ZINC000106745240 432021138 /nfs/dbraw/zinc/02/11/38/432021138.db2.gz SGPLYMROVHBXTR-RHSMWYFYSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc([C@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)c(OC)c1 ZINC000106745240 432021140 /nfs/dbraw/zinc/02/11/40/432021140.db2.gz SGPLYMROVHBXTR-RHSMWYFYSA-N 1 2 313.401 3.284 50 30 DGEALO C=CCc1c(C)nc(C)nc1N[NH+]=Cc1ccc(N(C)C)cc1 ZINC000004117250 181075185 /nfs/dbraw/zinc/07/51/85/181075185.db2.gz ZNQJYLXCHYRDNX-XDHOZWIPSA-N 1 2 309.417 3.334 50 30 DGEALO CC[N@@H+](CC(=O)N(C1CC1)C1CCC(C)CC1)C[C@H](C)C#N ZINC000066424010 284381809 /nfs/dbraw/zinc/38/18/09/284381809.db2.gz VAYSBHHEIZTNAQ-HWOWSKLDSA-N 1 2 305.466 3.038 50 30 DGEALO CC[N@H+](CC(=O)N(C1CC1)C1CCC(C)CC1)C[C@H](C)C#N ZINC000066424010 284381811 /nfs/dbraw/zinc/38/18/11/284381811.db2.gz VAYSBHHEIZTNAQ-HWOWSKLDSA-N 1 2 305.466 3.038 50 30 DGEALO Cn1cc[nH+]c1[C@H](Nc1cccc(F)c1C#N)C1CCOCC1 ZINC000284594769 218093206 /nfs/dbraw/zinc/09/32/06/218093206.db2.gz PITIWTSYJPXHOZ-MRXNPFEDSA-N 1 2 314.364 3.011 50 30 DGEALO Cc1ccn2cc(CNc3ccc([N+](=O)[O-])cc3C#N)[nH+]c2c1 ZINC000058149684 184081611 /nfs/dbraw/zinc/08/16/11/184081611.db2.gz BKLFAQSRRKJFQI-UHFFFAOYSA-N 1 2 307.313 3.035 50 30 DGEALO COc1ccc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1O ZINC000071916326 400373391 /nfs/dbraw/zinc/37/33/91/400373391.db2.gz ZEWVSGNMCUMWMK-KRXBUXKQSA-N 1 2 320.348 3.483 50 30 DGEALO Cc1cc(C)c(C#N)c(N2CCC(CCCn3cc[nH+]c3)CC2)n1 ZINC000611932098 400465340 /nfs/dbraw/zinc/46/53/40/400465340.db2.gz JTGWEAJRXMDAGD-UHFFFAOYSA-N 1 2 323.444 3.463 50 30 DGEALO O=C1O[NH+]=C(c2ccccc2)C1=CNc1cnc2ccccc2c1 ZINC000075284224 400570350 /nfs/dbraw/zinc/57/03/50/400570350.db2.gz GCOBXAGUYPCALC-VBKFSLOCSA-N 1 2 315.332 3.492 50 30 DGEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cc[nH+]c1 ZINC000000045599 431114721 /nfs/dbraw/zinc/11/47/21/431114721.db2.gz AWYRBHYJLJBZST-UHFFFAOYSA-N 1 2 301.353 3.416 50 30 DGEALO Cc1cccc2[nH+]c(CNc3ccc([N+](=O)[O-])cc3C#N)cn21 ZINC000068772299 431142201 /nfs/dbraw/zinc/14/22/01/431142201.db2.gz YGQOOGFMCYIAJG-UHFFFAOYSA-N 1 2 307.313 3.035 50 30 DGEALO C=CCn1c(=S)n(C[NH+]2CCCC2)nc1-c1ccccc1 ZINC000001426063 431226743 /nfs/dbraw/zinc/22/67/43/431226743.db2.gz KSGRXRRJGJMUID-UHFFFAOYSA-N 1 2 300.431 3.320 50 30 DGEALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1 ZINC000008036903 431377619 /nfs/dbraw/zinc/37/76/19/431377619.db2.gz DUZYHRJEQIVLLZ-UHFFFAOYSA-N 1 2 313.788 3.282 50 30 DGEALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1 ZINC000008036903 431377625 /nfs/dbraw/zinc/37/76/25/431377625.db2.gz DUZYHRJEQIVLLZ-UHFFFAOYSA-N 1 2 313.788 3.282 50 30 DGEALO CC[C@@H]1c2ccsc2CC[N@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000009450441 431432630 /nfs/dbraw/zinc/43/26/30/431432630.db2.gz JTYQGZVLFACGBN-CQSZACIVSA-N 1 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COc1ccc(NC(=O)O/[NH+]=C/c2ccc(N(C)C)cc2)cc1 ZINC000000205620 431144295 /nfs/dbraw/zinc/14/42/95/431144295.db2.gz CKGPAOLBXWGICA-LDADJPATSA-N 1 2 313.357 3.344 50 30 DGEALO C=C(Cl)C[NH+]1CCC(c2nc(-c3ccccn3)no2)CC1 ZINC000069561791 431199582 /nfs/dbraw/zinc/19/95/82/431199582.db2.gz PZAFVYTUNSDZRI-UHFFFAOYSA-N 1 2 304.781 3.064 50 30 DGEALO N#Cc1ccc(N2CCC[C@@H](c3[nH]c4ccccc4[nH+]3)C2)nc1 ZINC000014309468 431591033 /nfs/dbraw/zinc/59/10/33/431591033.db2.gz MTRRLHQNTBMOGM-CQSZACIVSA-N 1 2 303.369 3.214 50 30 DGEALO C[C@@H](NC(=O)c1cccc(C#N)c1)c1cccc(-n2cc[nH+]c2)c1 ZINC000096432117 431948836 /nfs/dbraw/zinc/94/88/36/431948836.db2.gz LDYFTPNXLFBBKH-CQSZACIVSA-N 1 2 316.364 3.235 50 30 DGEALO COc1ccccc1-c1c(C#N)c(C)nc(/C=C/[NH+](C)C)c1C#N ZINC000052530301 431956730 /nfs/dbraw/zinc/95/67/30/431956730.db2.gz HHVZEFLPQPFJFG-MDZDMXLPSA-N 1 2 318.380 3.341 50 30 DGEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@@H]1c1ccccc1 ZINC000097199996 431964326 /nfs/dbraw/zinc/96/43/26/431964326.db2.gz 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CC1(C)CC(=O)C=C([NH2+]Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000252641288 432384706 /nfs/dbraw/zinc/38/47/06/432384706.db2.gz ZBARSXGPFDZVBP-UHFFFAOYSA-N 1 2 320.305 3.050 50 30 DGEALO C#CC[N@@H+](Cc1nccn1C(F)F)[C@@H]1CCc2ccccc21 ZINC000194384239 432546746 /nfs/dbraw/zinc/54/67/46/432546746.db2.gz IVJBLUGMHRHOGV-OAHLLOKOSA-N 1 2 301.340 3.401 50 30 DGEALO C#CC[N@H+](Cc1nccn1C(F)F)[C@@H]1CCc2ccccc21 ZINC000194384239 432546749 /nfs/dbraw/zinc/54/67/49/432546749.db2.gz IVJBLUGMHRHOGV-OAHLLOKOSA-N 1 2 301.340 3.401 50 30 DGEALO CC[C@H](CNc1[nH+]cnc2c1cnn2CCC#N)c1ccccc1 ZINC000097199667 332194165 /nfs/dbraw/zinc/19/41/65/332194165.db2.gz PUYDYOQJXZXJEL-CQSZACIVSA-N 1 2 320.400 3.346 50 30 DGEALO NC(COc1ccccc1)=[NH+]OCc1ccc(F)cc1Cl ZINC000058078703 526812071 /nfs/dbraw/zinc/81/20/71/526812071.db2.gz YGCLTBXNDJOXGD-UHFFFAOYSA-N 1 2 308.740 3.347 50 30 DGEALO C=C(Br)C[NH+]1CCC(C(=O)c2ccc(O)cc2)CC1 ZINC000095431533 185363147 /nfs/dbraw/zinc/36/31/47/185363147.db2.gz 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N#Cc1ccccc1-c1ccc(C[N@@H+]2CCc3n[nH]cc3C2)o1 ZINC000216519755 432651653 /nfs/dbraw/zinc/65/16/53/432651653.db2.gz CFPREXTYNUDWLZ-UHFFFAOYSA-N 1 2 304.353 3.100 50 30 DGEALO N#Cc1ccccc1-c1ccc(C[N@H+]2CCc3n[nH]cc3C2)o1 ZINC000216519755 432651657 /nfs/dbraw/zinc/65/16/57/432651657.db2.gz CFPREXTYNUDWLZ-UHFFFAOYSA-N 1 2 304.353 3.100 50 30 DGEALO CCc1cc(C#N)ccc1NC(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000299764311 546434532 /nfs/dbraw/zinc/43/45/32/546434532.db2.gz UELZCDIWEVYLSF-UHFFFAOYSA-N 1 2 323.400 3.051 50 30 DGEALO CC[C@@H]([NH2+]C[C@H](CCO)c1ccccc1)c1cccc(C#N)c1O ZINC000863983350 621724448 /nfs/dbraw/zinc/72/44/48/621724448.db2.gz GGDZIHVGTWTYLA-PKOBYXMFSA-N 1 2 324.424 3.471 50 30 DGEALO CCOC(=O)c1nnsc1NC=[NH+]c1cccc(Cl)c1C ZINC000004477827 181111917 /nfs/dbraw/zinc/11/19/17/181111917.db2.gz XRPJCQHXRVVDPU-UHFFFAOYSA-N 1 2 324.793 3.449 50 30 DGEALO C=CC[N@@H+](CCc1ccccn1)CP(=O)(OCC)OCC ZINC000020069203 182184638 /nfs/dbraw/zinc/18/46/38/182184638.db2.gz QNSYRWRISVCMSB-UHFFFAOYSA-N 1 2 312.350 3.336 50 30 DGEALO C=CC[N@H+](CCc1ccccn1)CP(=O)(OCC)OCC ZINC000020069203 182184641 /nfs/dbraw/zinc/18/46/41/182184641.db2.gz QNSYRWRISVCMSB-UHFFFAOYSA-N 1 2 312.350 3.336 50 30 DGEALO N#Cc1ccc(NCc2[nH+]ccn2CCCc2ccccc2)nc1 ZINC000081033278 401020795 /nfs/dbraw/zinc/02/07/95/401020795.db2.gz JRZXSVVHMHVDEV-UHFFFAOYSA-N 1 2 317.396 3.395 50 30 DGEALO C=CCNC(=O)c1ccc(OCc2cn3cccc(C)c3[nH+]2)cc1 ZINC000010356073 431459507 /nfs/dbraw/zinc/45/95/07/431459507.db2.gz WQZGFLHWSFSKIZ-UHFFFAOYSA-N 1 2 321.380 3.138 50 30 DGEALO C[N@H+](Cc1ccccc1C#N)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000078736496 431702057 /nfs/dbraw/zinc/70/20/57/431702057.db2.gz ASHKFAUYAFUWPD-LJQANCHMSA-N 1 2 319.408 3.186 50 30 DGEALO C[N@@H+](Cc1ccccc1C#N)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000078736496 431702062 /nfs/dbraw/zinc/70/20/62/431702062.db2.gz ASHKFAUYAFUWPD-LJQANCHMSA-N 1 2 319.408 3.186 50 30 DGEALO COc1ccc(/C=C\C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1O ZINC000096297563 431944181 /nfs/dbraw/zinc/94/41/81/431944181.db2.gz 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/nfs/dbraw/zinc/27/84/21/519278421.db2.gz VFRNHMYWIWFVMT-UHFFFAOYSA-N 1 2 305.425 3.394 50 30 DGEALO [NH2+]=C(NOC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000013153823 526807548 /nfs/dbraw/zinc/80/75/48/526807548.db2.gz TZZSRMGVRJRGPX-UHFFFAOYSA-N 1 2 319.361 3.119 50 30 DGEALO OCC#Cc1csc(C[N@@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000828644680 1091837676 /nfs/dbraw/zinc/83/76/76/1091837676.db2.gz YZDXXNFEKRDOQL-OAHLLOKOSA-N 1 2 318.467 3.276 50 30 DGEALO OCC#Cc1csc(C[N@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000828644680 1091837685 /nfs/dbraw/zinc/83/76/85/1091837685.db2.gz YZDXXNFEKRDOQL-OAHLLOKOSA-N 1 2 318.467 3.276 50 30 DGEALO N#Cc1cc(F)ccc1NC(=O)N1CCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000088393241 185248255 /nfs/dbraw/zinc/24/82/55/185248255.db2.gz ZKWPCGFTCZBBHC-CQSZACIVSA-N 1 2 313.336 3.180 50 30 DGEALO Cc1[nH+]c[nH]c1CSCCn1ccnc1-c1cccc(C#N)c1 ZINC000072409984 191153977 /nfs/dbraw/zinc/15/39/77/191153977.db2.gz NNYGFYVESXBWGU-UHFFFAOYSA-N 1 2 323.425 3.387 50 30 DGEALO Cc1nc(CO[NH+]=C(N)c2ccc(C(F)(F)F)cc2)cs1 ZINC000004323477 181097836 /nfs/dbraw/zinc/09/78/36/181097836.db2.gz QUGMKOVAGFOLNB-UHFFFAOYSA-N 1 2 315.320 3.307 50 30 DGEALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C#N)cc1 ZINC000015597603 182008859 /nfs/dbraw/zinc/00/88/59/182008859.db2.gz PTVKHUOXZZFDQB-UHFFFAOYSA-N 1 2 304.353 3.109 50 30 DGEALO CC(C)(C)OC(=O)[C@H]1[C@@H](C[N@H+](CC#N)C2CCCC2)C1(C)C ZINC000170616047 400766378 /nfs/dbraw/zinc/76/63/78/400766378.db2.gz NMFVTFFTTKYTFS-HUUCEWRRSA-N 1 2 306.450 3.368 50 30 DGEALO CC(C)(C)OC(=O)[C@H]1[C@@H](C[N@@H+](CC#N)C2CCCC2)C1(C)C ZINC000170616047 400766382 /nfs/dbraw/zinc/76/63/82/400766382.db2.gz NMFVTFFTTKYTFS-HUUCEWRRSA-N 1 2 306.450 3.368 50 30 DGEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCCC3)sc2C1 ZINC000000157461 431137551 /nfs/dbraw/zinc/13/75/51/431137551.db2.gz YDSZPPMFQBAXBJ-GFCCVEGCSA-N 1 2 317.458 3.169 50 30 DGEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[NH+](C)C)C1=O ZINC000002439684 431250920 /nfs/dbraw/zinc/25/09/20/431250920.db2.gz 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N#Cc1cccc(C[N@@H+]2CCCC[C@@H]2c2nncn2CC2CC2)c1 ZINC000097941503 545865543 /nfs/dbraw/zinc/86/55/43/545865543.db2.gz XZXQMAOSUNVILT-GOSISDBHSA-N 1 2 321.428 3.287 50 30 DGEALO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2c2nncn2CC2CC2)c1 ZINC000097941503 545865549 /nfs/dbraw/zinc/86/55/49/545865549.db2.gz XZXQMAOSUNVILT-GOSISDBHSA-N 1 2 321.428 3.287 50 30 DGEALO CC(=O)Nc1cccc(C(=O)/C=C/c2c[nH+]c3cc(C)ccn23)c1 ZINC000078876705 655529673 /nfs/dbraw/zinc/52/96/73/655529673.db2.gz ATSMJWVXJDOKKU-VOTSOKGWSA-N 1 2 319.364 3.497 50 30 DGEALO O=C1c2ccc(O)cc2O/C1=C\c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000096991248 185395378 /nfs/dbraw/zinc/39/53/78/185395378.db2.gz DHTQWSBHSVOASL-IUXPMGMMSA-N 1 2 322.295 3.333 50 30 DGEALO Cc1[nH]c(-c2cccc(NC(=O)c3ccc(C#N)cn3)c2)[nH+]c1C ZINC000095393247 185352259 /nfs/dbraw/zinc/35/22/59/185352259.db2.gz HCTYQQQZNCJBEA-UHFFFAOYSA-N 1 2 317.352 3.213 50 30 DGEALO CSCC[C@@H]1c2[nH]c[nH+]c2CCN1Cc1ccccc1C#N ZINC000067771791 432039246 /nfs/dbraw/zinc/03/92/46/432039246.db2.gz 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CC(=O)c1ccc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023814210 134659044 /nfs/dbraw/zinc/65/90/44/134659044.db2.gz ORTMJVVIOIMIKM-UHFFFAOYSA-N 1 2 319.408 3.083 50 30 DGEALO C=C[C@H]1C[C@H]2CC[N@H+]1[C@H](C(=O)c1ccnc3ccc(OC)cc31)C2 ZINC000013464154 400151629 /nfs/dbraw/zinc/15/16/29/400151629.db2.gz GQLDAWDEYRXEKU-TYILLQQXSA-N 1 2 322.408 3.465 50 30 DGEALO C=C[C@H]1C[C@H]2CC[N@@H+]1[C@H](C(=O)c1ccnc3ccc(OC)cc31)C2 ZINC000013464154 400151633 /nfs/dbraw/zinc/15/16/33/400151633.db2.gz GQLDAWDEYRXEKU-TYILLQQXSA-N 1 2 322.408 3.465 50 30 DGEALO C(#Cc1ccccc1)C[N@@H+]1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000170090523 400762352 /nfs/dbraw/zinc/76/23/52/400762352.db2.gz QNAXCZPHKKRHND-SFHVURJKSA-N 1 2 320.440 3.193 50 30 DGEALO C(#Cc1ccccc1)C[N@H+]1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000170090523 400762357 /nfs/dbraw/zinc/76/23/57/400762357.db2.gz QNAXCZPHKKRHND-SFHVURJKSA-N 1 2 320.440 3.193 50 30 DGEALO [NH2+]=C(CSc1cccs1)NOC(=O)Nc1ccccc1 ZINC000004344880 431300206 /nfs/dbraw/zinc/30/02/06/431300206.db2.gz 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ZINC000002438269 285015972 /nfs/dbraw/zinc/01/59/72/285015972.db2.gz YYSLIRNXIUWMBX-YBEGLDIGSA-N 1 2 311.337 3.197 50 30 DGEALO N#Cc1cc(Cl)ccc1NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000069534108 431194426 /nfs/dbraw/zinc/19/44/26/431194426.db2.gz LKHAVIMHNBIBEC-UHFFFAOYSA-N 1 2 309.760 3.404 50 30 DGEALO Cc1ccc(NC(=S)NN(C)c2cc(C)[nH+]c(C)n2)cc1 ZINC000008685070 431406188 /nfs/dbraw/zinc/40/61/88/431406188.db2.gz PQFGGEHQHNZZBH-UHFFFAOYSA-N 1 2 301.419 3.151 50 30 DGEALO N#Cc1ccc(NCCc2[nH]cc(-c3ccc(F)cc3)[nH+]2)nc1 ZINC000075147105 431458511 /nfs/dbraw/zinc/45/85/11/431458511.db2.gz IKSHDHRXSLFASG-UHFFFAOYSA-N 1 2 307.332 3.137 50 30 DGEALO CCOc1ccc(NC(=S)NCCCn2cc[nH+]c2)cc1 ZINC000012393585 431506873 /nfs/dbraw/zinc/50/68/73/431506873.db2.gz NWNREZFTOBJNEO-UHFFFAOYSA-N 1 2 304.419 3.070 50 30 DGEALO Cc1cc(NCc2ccc3c(c2)OCCCO3)c(C#N)c(C)[nH+]1 ZINC000084076913 431814307 /nfs/dbraw/zinc/81/43/07/431814307.db2.gz ICOBSYKYWFIJHY-UHFFFAOYSA-N 1 2 309.369 3.344 50 30 DGEALO CC[N@H+](CC(=O)Nc1nncs1)Cc1ccccc1Cl ZINC000048367862 431924563 /nfs/dbraw/zinc/92/45/63/431924563.db2.gz XSYCTSDFJGNCDQ-UHFFFAOYSA-N 1 2 310.810 3.302 50 30 DGEALO CC[N@@H+](CC(=O)Nc1nncs1)Cc1ccccc1Cl ZINC000048367862 431924564 /nfs/dbraw/zinc/92/45/64/431924564.db2.gz XSYCTSDFJGNCDQ-UHFFFAOYSA-N 1 2 310.810 3.302 50 30 DGEALO CC(=O)Nc1cccc(C(=O)/C=C\c2c[nH+]c3cc(C)ccn23)c1 ZINC000098055998 431976993 /nfs/dbraw/zinc/97/69/93/431976993.db2.gz ATSMJWVXJDOKKU-SREVYHEPSA-N 1 2 319.364 3.497 50 30 DGEALO CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc([NH+](C)C)cc1 ZINC000100193774 431981045 /nfs/dbraw/zinc/98/10/45/431981045.db2.gz LDAOWEAZZSWVFD-JZQBQCRLSA-N 1 2 320.396 3.494 50 30 DGEALO CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc(C)cc[nH+]1 ZINC000102926063 432000344 /nfs/dbraw/zinc/00/03/44/432000344.db2.gz OCSVGRYYDCLAOV-MBTVCVBTSA-N 1 2 306.369 3.440 50 30 DGEALO C=CC[NH+]1CCN(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000534672965 334321073 /nfs/dbraw/zinc/32/10/73/334321073.db2.gz SMHMVAFSYRODSR-MRXNPFEDSA-N 1 2 315.461 3.384 50 30 DGEALO C#CC[N@@H+](CC(=O)Nc1cccc(F)c1)[C@H]1CCc2ccccc21 ZINC000032935655 518255023 /nfs/dbraw/zinc/25/50/23/518255023.db2.gz WILAOFACEONCPS-IBGZPJMESA-N 1 2 322.383 3.387 50 30 DGEALO C#CC[N@H+](CC(=O)Nc1cccc(F)c1)[C@H]1CCc2ccccc21 ZINC000032935655 518255028 /nfs/dbraw/zinc/25/50/28/518255028.db2.gz WILAOFACEONCPS-IBGZPJMESA-N 1 2 322.383 3.387 50 30 DGEALO C=CC[NH+]1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1 ZINC000055060379 526455919 /nfs/dbraw/zinc/45/59/19/526455919.db2.gz RVSKWUBUMIAEJX-UHFFFAOYSA-N 1 2 322.408 3.423 50 30 DGEALO CC(C)n1cc[nH+]c1C1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000091547990 193071541 /nfs/dbraw/zinc/07/15/41/193071541.db2.gz XJXSDBQGPFHEQP-UHFFFAOYSA-N 1 2 322.412 3.355 50 30 DGEALO O=C(C[NH+]1CCCCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000019853507 182157157 /nfs/dbraw/zinc/15/71/57/182157157.db2.gz ZUCQCWBXCDXQDY-UHFFFAOYSA-N 1 2 320.374 3.278 50 30 DGEALO C=CC[NH+]1CCN(C(=O)c2cc3c(s2)CC[C@H](CC)C3)CC1 ZINC000020581402 182234901 /nfs/dbraw/zinc/23/49/01/182234901.db2.gz DCAZMIOQKYPICU-AWEZNQCLSA-N 1 2 318.486 3.207 50 30 DGEALO C=CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000040162234 183042260 /nfs/dbraw/zinc/04/22/60/183042260.db2.gz YCIUHAWNUZOHSP-UHFFFAOYSA-N 1 2 305.731 3.062 50 30 DGEALO C=CCN(CCSc1ccccc1)C(=O)[C@H](C)n1cc[nH+]c1 ZINC000065396582 184335411 /nfs/dbraw/zinc/33/54/11/184335411.db2.gz UHZSUJRZURLWNX-HNNXBMFYSA-N 1 2 315.442 3.251 50 30 DGEALO COc1ccc(C(N)=[NH+]OCC#Cc2ccc(Cl)cc2)cc1 ZINC000075105141 400559638 /nfs/dbraw/zinc/55/96/38/400559638.db2.gz YHABNQZNDDVXFK-UHFFFAOYSA-N 1 2 314.772 3.037 50 30 DGEALO N#CCc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCO3)[nH+]c1 ZINC000170087374 400762468 /nfs/dbraw/zinc/76/24/68/400762468.db2.gz LZLRODOQHVGPSI-HNNXBMFYSA-N 1 2 307.353 3.218 50 30 DGEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(SC(F)F)cc2)n1 ZINC000013686775 431564163 /nfs/dbraw/zinc/56/41/63/431564163.db2.gz KGZHVZIZJVEIKU-UHFFFAOYSA-N 1 2 323.372 3.466 50 30 DGEALO Cc1ccsc1C[N@H+](C)CC(=O)Nc1oc(C)c(C)c1C#N 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Cc1cc(NCc2cccc(C#N)c2)nc(-c2ccncc2)[nH+]1 ZINC000057826681 431993918 /nfs/dbraw/zinc/99/39/18/431993918.db2.gz BWHDTYQEYYVHBA-UHFFFAOYSA-N 1 2 301.353 3.331 50 30 DGEALO CCCCCCCn1c2ccccc2n(CC(=O)OC)c1=[NH2+] ZINC000102452496 431994578 /nfs/dbraw/zinc/99/45/78/431994578.db2.gz JAIBFBGVWBZXOU-UHFFFAOYSA-N 1 2 303.406 3.066 50 30 DGEALO Clc1nc(Nc2ccccc2)sc1C=[NH+]N1CCOCC1 ZINC000254439277 432403146 /nfs/dbraw/zinc/40/31/46/432403146.db2.gz PAPIQGMPCFCSHA-UHFFFAOYSA-N 1 2 322.821 3.206 50 30 DGEALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000229253782 432721137 /nfs/dbraw/zinc/72/11/37/432721137.db2.gz OQMFPLIINGQLBW-PBHICJAKSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000229253782 432721141 /nfs/dbraw/zinc/72/11/41/432721141.db2.gz OQMFPLIINGQLBW-PBHICJAKSA-N 1 2 313.401 3.284 50 30 DGEALO CN(C)c1cccc(C[N@@H+]2CCC[C@](C#N)(c3ccccn3)C2)c1 ZINC000852328478 632588722 /nfs/dbraw/zinc/58/87/22/632588722.db2.gz 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C[N@@H+]1CCc2c(C#N)c(Cl)nc(NCc3ccccc3)c2C1 ZINC000019118165 182105310 /nfs/dbraw/zinc/10/53/10/182105310.db2.gz IXRIAJCAPAOBAY-UHFFFAOYSA-N 1 2 312.804 3.207 50 30 DGEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(NCc3ccccc3)c2C1 ZINC000019118165 182105311 /nfs/dbraw/zinc/10/53/11/182105311.db2.gz IXRIAJCAPAOBAY-UHFFFAOYSA-N 1 2 312.804 3.207 50 30 DGEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020533164 182228122 /nfs/dbraw/zinc/22/81/22/182228122.db2.gz ORIMWLHTIVHARG-BOPFTXTBSA-N 1 2 324.380 3.245 50 30 DGEALO O=c1[nH]c2ccc(/[NH+]=C/C=C/c3ccc([N+](=O)[O-])cc3)cc2[nH]1 ZINC000003001687 431278813 /nfs/dbraw/zinc/27/88/13/431278813.db2.gz MOCFWVQRFKWXTG-UIZJRPAISA-N 1 2 308.297 3.180 50 30 DGEALO C[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccsc1 ZINC000007926864 431370583 /nfs/dbraw/zinc/37/05/83/431370583.db2.gz PLNHKPPGPRDCEA-UHFFFAOYSA-N 1 2 319.817 3.344 50 30 DGEALO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccsc1 ZINC000007926864 431370587 /nfs/dbraw/zinc/37/05/87/431370587.db2.gz PLNHKPPGPRDCEA-UHFFFAOYSA-N 1 2 319.817 3.344 50 30 DGEALO Cc1cc(O)c(C[NH+](C)C)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000020573066 280634882 /nfs/dbraw/zinc/63/48/82/280634882.db2.gz UGLOWBYPGUWQOP-ZSOIEALJSA-N 1 2 315.394 3.440 50 30 DGEALO C=CCNc1ccccc1C(=O)N(CCC)Cc1[nH+]ccn1C ZINC000055326322 431980446 /nfs/dbraw/zinc/98/04/46/431980446.db2.gz GMWBYOSJEAXXCQ-UHFFFAOYSA-N 1 2 312.417 3.070 50 30 DGEALO C=CCn1cc(C[N@H+](C)Cc2cc(C(C)(C)C)n[nH]2)c(C)n1 ZINC000055413218 519276007 /nfs/dbraw/zinc/27/60/07/519276007.db2.gz ZHZMYSDSTIVGME-UHFFFAOYSA-N 1 2 301.438 3.030 50 30 DGEALO C=CCn1cc(C[N@@H+](C)Cc2cc(C(C)(C)C)n[nH]2)c(C)n1 ZINC000055413218 519276017 /nfs/dbraw/zinc/27/60/17/519276017.db2.gz ZHZMYSDSTIVGME-UHFFFAOYSA-N 1 2 301.438 3.030 50 30 DGEALO C=CCc1cc(-c2[nH+]ccn2-c2ccc(C(N)=O)cc2)ccc1O ZINC000082086889 192354124 /nfs/dbraw/zinc/35/41/24/192354124.db2.gz CGYQUOXUCPVFDE-UHFFFAOYSA-N 1 2 319.364 3.072 50 30 DGEALO COc1ccc(/C=[NH+]/C[C@H]2OCCc3ccccc32)cc1OC ZINC000018066511 182091277 /nfs/dbraw/zinc/09/12/77/182091277.db2.gz NQFDLBLJCDHSGR-FUNKKEAFSA-N 1 2 311.381 3.437 50 30 DGEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000020624773 182240161 /nfs/dbraw/zinc/24/01/61/182240161.db2.gz MZHZRYHDVWMOQT-SXGWCWSVSA-N 1 2 313.328 3.209 50 30 DGEALO N#Cc1cccnc1NCc1ccc(N2CCCCCC2)[nH+]c1 ZINC000052334207 183858494 /nfs/dbraw/zinc/85/84/94/183858494.db2.gz OTWUYTFUVAWYHX-UHFFFAOYSA-N 1 2 307.401 3.341 50 30 DGEALO C(#Cc1ccccc1)C[N@H+](Cc1nc(-c2ccco2)no1)C1CC1 ZINC000065404380 184338111 /nfs/dbraw/zinc/33/81/11/184338111.db2.gz IBWGBTYWZSMLMU-UHFFFAOYSA-N 1 2 319.364 3.346 50 30 DGEALO C(#Cc1ccccc1)C[N@@H+](Cc1nc(-c2ccco2)no1)C1CC1 ZINC000065404380 184338112 /nfs/dbraw/zinc/33/81/12/184338112.db2.gz IBWGBTYWZSMLMU-UHFFFAOYSA-N 1 2 319.364 3.346 50 30 DGEALO C(#Cc1ccccc1)C[N@@H+]1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000170090520 400762674 /nfs/dbraw/zinc/76/26/74/400762674.db2.gz QNAXCZPHKKRHND-GOSISDBHSA-N 1 2 320.440 3.193 50 30 DGEALO C(#Cc1ccccc1)C[N@H+]1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000170090520 400762680 /nfs/dbraw/zinc/76/26/80/400762680.db2.gz QNAXCZPHKKRHND-GOSISDBHSA-N 1 2 320.440 3.193 50 30 DGEALO N#Cc1cccc(C(=O)c2ccccc2C[NH+]2CCSCC2)c1 ZINC000085651636 431841949 /nfs/dbraw/zinc/84/19/49/431841949.db2.gz FZZKVFZATKWJRR-UHFFFAOYSA-N 1 2 322.433 3.338 50 30 DGEALO N#Cc1c(Cl)nsc1NCCCCNc1cccc[nH+]1 ZINC000084613271 431831036 /nfs/dbraw/zinc/83/10/36/431831036.db2.gz YYVNSAPJOREDNK-UHFFFAOYSA-N 1 2 307.810 3.367 50 30 DGEALO CCOc1ccccc1C[N@H+](C)Cc1cnc2ccc(C#N)cn12 ZINC000095982490 431932023 /nfs/dbraw/zinc/93/20/23/431932023.db2.gz CMMMQMNYKFYBNI-UHFFFAOYSA-N 1 2 320.396 3.237 50 30 DGEALO CCOc1ccccc1C[N@@H+](C)Cc1cnc2ccc(C#N)cn12 ZINC000095982490 431932025 /nfs/dbraw/zinc/93/20/25/431932025.db2.gz CMMMQMNYKFYBNI-UHFFFAOYSA-N 1 2 320.396 3.237 50 30 DGEALO C[C@@H](NC(=O)C1(C#N)CCCC1)c1cccc(-n2cc[nH+]c2)c1 ZINC000096432081 431948778 /nfs/dbraw/zinc/94/87/78/431948778.db2.gz IPPUQHRTDADJND-CQSZACIVSA-N 1 2 308.385 3.133 50 30 DGEALO COc1ccc(C(N)=[NH+]OCc2cc(-c3ccccc3)no2)cc1 ZINC000054230329 431968569 /nfs/dbraw/zinc/96/85/69/431968569.db2.gz MLUIPMANSBXGSB-UHFFFAOYSA-N 1 2 323.352 3.187 50 30 DGEALO C#CC[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000058013845 431994525 /nfs/dbraw/zinc/99/45/25/431994525.db2.gz AFOOEZWWAWQFFP-SFHVURJKSA-N 1 2 313.422 3.346 50 30 DGEALO C#CC[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000058013845 431994527 /nfs/dbraw/zinc/99/45/27/431994527.db2.gz AFOOEZWWAWQFFP-SFHVURJKSA-N 1 2 313.422 3.346 50 30 DGEALO CCC1N=NC(=S)N1[NH+]=Cc1ccc(N2CCCCC2)cc1 ZINC000254572240 432403411 /nfs/dbraw/zinc/40/34/11/432403411.db2.gz AKGRRCAUHMBZRP-UHFFFAOYSA-N 1 2 315.446 3.002 50 30 DGEALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)c1 ZINC000025233037 524915252 /nfs/dbraw/zinc/91/52/52/524915252.db2.gz OQMFPLIINGQLBW-WMLDXEAASA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc(OC)c([C@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)c1 ZINC000025233037 524915262 /nfs/dbraw/zinc/91/52/62/524915262.db2.gz OQMFPLIINGQLBW-WMLDXEAASA-N 1 2 313.401 3.284 50 30 DGEALO C[C@H](NC(=O)C[N@H+](CCC#N)[C@@H](C)C1CC1)c1ccc(F)cc1 ZINC000069595361 524946193 /nfs/dbraw/zinc/94/61/93/524946193.db2.gz RVKOFZSZVBQTHW-KBPBESRZSA-N 1 2 317.408 3.017 50 30 DGEALO C[C@H](NC(=O)C[N@@H+](CCC#N)[C@@H](C)C1CC1)c1ccc(F)cc1 ZINC000069595361 524946205 /nfs/dbraw/zinc/94/62/05/524946205.db2.gz RVKOFZSZVBQTHW-KBPBESRZSA-N 1 2 317.408 3.017 50 30 DGEALO [NH2+]=C(NOC(=O)c1ccc(-c2ccccc2)cc1)c1cccnc1 ZINC000004690032 526811203 /nfs/dbraw/zinc/81/12/03/526811203.db2.gz SAWOVLUCTJZNFG-UHFFFAOYSA-N 1 2 317.348 3.226 50 30 DGEALO C=CCn1cc(C[N@@H+]2CCc3[nH]c4c(cccc4C)c3C2)cn1 ZINC000670460110 547757810 /nfs/dbraw/zinc/75/78/10/547757810.db2.gz PIQGJLRVCXTPMI-UHFFFAOYSA-N 1 2 306.413 3.417 50 30 DGEALO C=CCn1cc(C[N@H+]2CCc3[nH]c4c(cccc4C)c3C2)cn1 ZINC000670460110 547757814 /nfs/dbraw/zinc/75/78/14/547757814.db2.gz PIQGJLRVCXTPMI-UHFFFAOYSA-N 1 2 306.413 3.417 50 30 DGEALO C=C[C@@H]1C[C@H]2CC[N@H+]1[C@@H](C(=O)c1ccnc3ccc(OC)cc31)C2 ZINC000004300825 626776714 /nfs/dbraw/zinc/77/67/14/626776714.db2.gz GQLDAWDEYRXEKU-PJIJBLCYSA-N 1 2 322.408 3.465 50 30 DGEALO C=C[C@@H]1C[C@H]2CC[N@@H+]1[C@@H](C(=O)c1ccnc3ccc(OC)cc31)C2 ZINC000004300825 626776717 /nfs/dbraw/zinc/77/67/17/626776717.db2.gz GQLDAWDEYRXEKU-PJIJBLCYSA-N 1 2 322.408 3.465 50 30 DGEALO CC[N@@H+](Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@@H](C)C#N ZINC000066424460 432016231 /nfs/dbraw/zinc/01/62/31/432016231.db2.gz HKAVBZDHWMVNER-ZDUSSCGKSA-N 1 2 310.397 3.263 50 30 DGEALO CC[N@H+](Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@@H](C)C#N ZINC000066424460 432016233 /nfs/dbraw/zinc/01/62/33/432016233.db2.gz HKAVBZDHWMVNER-ZDUSSCGKSA-N 1 2 310.397 3.263 50 30 DGEALO C=CC[NH+]1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1 ZINC000020160959 182193879 /nfs/dbraw/zinc/19/38/79/182193879.db2.gz INMZQPSWFTVWDO-UHFFFAOYSA-N 1 2 318.486 3.351 50 30 DGEALO C=CC[NH+]1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 ZINC000020160948 182194179 /nfs/dbraw/zinc/19/41/79/182194179.db2.gz KQRHYCQBHSHQAN-UHFFFAOYSA-N 1 2 320.845 3.499 50 30 DGEALO Cc1cc(O)c(C[NH+](C)C)c2c1C(=O)/C(=C/c1ccccc1)O2 ZINC000020573510 182234158 /nfs/dbraw/zinc/23/41/58/182234158.db2.gz QDXUHNUSENKIPU-YBEGLDIGSA-N 1 2 309.365 3.378 50 30 DGEALO C[C@@H]1c2ccsc2CC[N@H+]1CC(=O)Nc1ccc(C#N)cc1 ZINC000007878456 431368883 /nfs/dbraw/zinc/36/88/83/431368883.db2.gz ZGPNRJYYBLTSOJ-GFCCVEGCSA-N 1 2 311.410 3.178 50 30 DGEALO C[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)Nc1ccc(C#N)cc1 ZINC000007878456 431368888 /nfs/dbraw/zinc/36/88/88/431368888.db2.gz ZGPNRJYYBLTSOJ-GFCCVEGCSA-N 1 2 311.410 3.178 50 30 DGEALO Cn1cc[nH+]c1[C@H](Nc1ccc(C#N)cn1)c1cccc(F)c1 ZINC000009317649 431430719 /nfs/dbraw/zinc/43/07/19/431430719.db2.gz VNKKUJZOSDMFAA-MRXNPFEDSA-N 1 2 307.332 3.027 50 30 DGEALO Cc1cccc(C)c1NC(=O)C[N@@H+](C)Cc1cccc(C#N)c1 ZINC000009451573 431433553 /nfs/dbraw/zinc/43/35/53/431433553.db2.gz RQILVAOCHGYUPF-UHFFFAOYSA-N 1 2 307.397 3.246 50 30 DGEALO Cc1cccc(C)c1NC(=O)C[N@H+](C)Cc1cccc(C#N)c1 ZINC000009451573 431433556 /nfs/dbraw/zinc/43/35/56/431433556.db2.gz RQILVAOCHGYUPF-UHFFFAOYSA-N 1 2 307.397 3.246 50 30 DGEALO COc1c2c(cc3c1[C@H](C#Cc1ccccc1)[N@H+](C)CC3)OCO2 ZINC000020113255 431622849 /nfs/dbraw/zinc/62/28/49/431622849.db2.gz RWIGMLXJVLJQAY-INIZCTEOSA-N 1 2 321.376 3.005 50 30 biogenic DGEALO COc1c2c(cc3c1[C@H](C#Cc1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000020113255 431622856 /nfs/dbraw/zinc/62/28/56/431622856.db2.gz RWIGMLXJVLJQAY-INIZCTEOSA-N 1 2 321.376 3.005 50 30 biogenic DGEALO C=CCNC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000035325932 431831290 /nfs/dbraw/zinc/83/12/90/431831290.db2.gz BVLHQIHAMVZQGH-MRXNPFEDSA-N 1 2 318.467 3.059 50 30 DGEALO C=CCNC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000035325932 431831293 /nfs/dbraw/zinc/83/12/93/431831293.db2.gz BVLHQIHAMVZQGH-MRXNPFEDSA-N 1 2 318.467 3.059 50 30 DGEALO C=CCN(Cc1ccc(C)s1)Cc1[nH+]ccn1CCOC ZINC000055341418 431980290 /nfs/dbraw/zinc/98/02/90/431980290.db2.gz GDOKYQANRAVKGY-UHFFFAOYSA-N 1 2 305.447 3.088 50 30 DGEALO C=CC[N@H+](Cc1ccc(C)s1)Cc1nccn1CCOC ZINC000055341418 431980293 /nfs/dbraw/zinc/98/02/93/431980293.db2.gz GDOKYQANRAVKGY-UHFFFAOYSA-N 1 2 305.447 3.088 50 30 DGEALO C=CC[N@@H+](Cc1ccc(C)s1)Cc1nccn1CCOC ZINC000055341418 431980295 /nfs/dbraw/zinc/98/02/95/431980295.db2.gz GDOKYQANRAVKGY-UHFFFAOYSA-N 1 2 305.447 3.088 50 30 DGEALO NC(Cc1ccccc1)=[NH+]OCc1ccc(F)c2cccnc12 ZINC000060453836 431998928 /nfs/dbraw/zinc/99/89/28/431998928.db2.gz YIFOXSVNNTUKNQ-UHFFFAOYSA-N 1 2 309.344 3.405 50 30 DGEALO Cc1nc(C[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)cs1 ZINC000215234898 432643637 /nfs/dbraw/zinc/64/36/37/432643637.db2.gz QDVLHVMLGWHBEF-UHFFFAOYSA-N 1 2 320.483 3.267 50 30 DGEALO Cc1nc(C[N@@H+](C)Cc2ccc(C#CC(C)(C)O)s2)cs1 ZINC000215234898 432643641 /nfs/dbraw/zinc/64/36/41/432643641.db2.gz QDVLHVMLGWHBEF-UHFFFAOYSA-N 1 2 320.483 3.267 50 30 DGEALO COc1ccc([C@@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)c(OC)c1 ZINC000229254049 432720678 /nfs/dbraw/zinc/72/06/78/432720678.db2.gz SGPLYMROVHBXTR-PBHICJAKSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc([C@@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)c(OC)c1 ZINC000229254049 432720682 /nfs/dbraw/zinc/72/06/82/432720682.db2.gz SGPLYMROVHBXTR-PBHICJAKSA-N 1 2 313.401 3.284 50 30 DGEALO C#CCCCCC(=O)N1CC[NH+]([C@@H](C)c2ccsc2)CC1 ZINC000097379132 337382796 /nfs/dbraw/zinc/38/27/96/337382796.db2.gz RZUDXHMGVAAOGP-HNNXBMFYSA-N 1 2 304.459 3.147 50 30 DGEALO COc1ccc([C@@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)c(OC)c1 ZINC000025301335 525250622 /nfs/dbraw/zinc/25/06/22/525250622.db2.gz SGPLYMROVHBXTR-YOEHRIQHSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc([C@@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)c(OC)c1 ZINC000025301335 525250626 /nfs/dbraw/zinc/25/06/26/525250626.db2.gz SGPLYMROVHBXTR-YOEHRIQHSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc([C@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)c(OC)c1 ZINC000025301338 525416122 /nfs/dbraw/zinc/41/61/22/525416122.db2.gz SGPLYMROVHBXTR-WMLDXEAASA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc([C@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)c(OC)c1 ZINC000025301338 525416128 /nfs/dbraw/zinc/41/61/28/525416128.db2.gz SGPLYMROVHBXTR-WMLDXEAASA-N 1 2 313.401 3.284 50 30 DGEALO N#CCC[C@@H](C#N)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000040475815 526463969 /nfs/dbraw/zinc/46/39/69/526463969.db2.gz LZXNZORQDNAHDU-HOCLYGCPSA-N 1 2 311.385 3.038 50 30 DGEALO N#CCC[C@@H](C#N)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000040475815 526463973 /nfs/dbraw/zinc/46/39/73/526463973.db2.gz LZXNZORQDNAHDU-HOCLYGCPSA-N 1 2 311.385 3.038 50 30 DGEALO CCN1C(=O)CSC1=[NH+]c1ccc(N2CCCCC2)cc1 ZINC000254398349 658092228 /nfs/dbraw/zinc/09/22/28/658092228.db2.gz NNCNLIOTGDOHPA-UHFFFAOYSA-N 1 2 303.431 3.260 50 30 DGEALO O=C1c2ccc(O)cc2O/C1=C\c1ccc(-n2cc[nH+]c2)cc1 ZINC000096930467 185392520 /nfs/dbraw/zinc/39/25/20/185392520.db2.gz YATFMVDZWBNPCC-MFOYZWKCSA-N 1 2 304.305 3.194 50 30 DGEALO Cc1[nH]cc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)[nH+]1 ZINC000071764097 191027234 /nfs/dbraw/zinc/02/72/34/191027234.db2.gz 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/nfs/dbraw/zinc/29/83/52/431298352.db2.gz VSTAGXCHCITGIZ-DJKKODMXSA-N 1 2 311.410 3.372 50 30 DGEALO Cc1ccc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)c(O)c1 ZINC000004150643 431298362 /nfs/dbraw/zinc/29/83/62/431298362.db2.gz VSTAGXCHCITGIZ-DJKKODMXSA-N 1 2 311.410 3.372 50 30 DGEALO C#CC(CC)(CC)NC(=O)C[N@H+](Cc1ccccc1F)C1CC1 ZINC000014247592 431587302 /nfs/dbraw/zinc/58/73/02/431587302.db2.gz WHXVMEKTRNTTDK-UHFFFAOYSA-N 1 2 316.420 3.098 50 30 DGEALO C#CC(CC)(CC)NC(=O)C[N@@H+](Cc1ccccc1F)C1CC1 ZINC000014247592 431587306 /nfs/dbraw/zinc/58/73/06/431587306.db2.gz WHXVMEKTRNTTDK-UHFFFAOYSA-N 1 2 316.420 3.098 50 30 DGEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCc2ccccc2C1 ZINC000036389907 431838810 /nfs/dbraw/zinc/83/88/10/431838810.db2.gz UJCYICFURZACTK-LBPRGKRZSA-N 1 2 311.410 3.005 50 30 DGEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@H+]1CCc2ccccc2C1 ZINC000036389907 431838811 /nfs/dbraw/zinc/83/88/11/431838811.db2.gz UJCYICFURZACTK-LBPRGKRZSA-N 1 2 311.410 3.005 50 30 DGEALO C#CCOc1ccccc1C[N@@H+](C)Cc1nc2ccccc2n1C ZINC000097001570 431956635 /nfs/dbraw/zinc/95/66/35/431956635.db2.gz NCJWGCTYEMNVEC-UHFFFAOYSA-N 1 2 319.408 3.217 50 30 DGEALO C#CCOc1ccccc1C[N@H+](C)Cc1nc2ccccc2n1C ZINC000097001570 431956636 /nfs/dbraw/zinc/95/66/36/431956636.db2.gz NCJWGCTYEMNVEC-UHFFFAOYSA-N 1 2 319.408 3.217 50 30 DGEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc(Cl)nn2)cc1 ZINC000252605132 432384510 /nfs/dbraw/zinc/38/45/10/432384510.db2.gz GGEUKRDLHLJGKX-UHFFFAOYSA-N 1 2 303.797 3.422 50 30 DGEALO C=CCc1cc(C)cc(C)c1OCC[NH+]1CCN(CC)CC1 ZINC000020390378 519129726 /nfs/dbraw/zinc/12/97/26/519129726.db2.gz QTFBHXUUPDPEDB-UHFFFAOYSA-N 1 2 302.462 3.048 50 30 DGEALO CC[N@H+](CC(=O)Nc1nncs1)Cc1cccc(Cl)c1 ZINC000048576609 520291901 /nfs/dbraw/zinc/29/19/01/520291901.db2.gz SZDSXTQTCOJMQO-UHFFFAOYSA-N 1 2 310.810 3.302 50 30 DGEALO CC[N@@H+](CC(=O)Nc1nncs1)Cc1cccc(Cl)c1 ZINC000048576609 520291909 /nfs/dbraw/zinc/29/19/09/520291909.db2.gz SZDSXTQTCOJMQO-UHFFFAOYSA-N 1 2 310.810 3.302 50 30 DGEALO C[C@@H](CC#N)Sc1ccccc1NC(=O)[C@H](C)n1cc[nH+]c1 ZINC000066855921 524341361 /nfs/dbraw/zinc/34/13/61/524341361.db2.gz FYPOFGASOFIDHQ-STQMWFEESA-N 1 2 314.414 3.477 50 30 DGEALO O=C1c2ccc(O)cc2O/C1=C/c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000025061164 527123308 /nfs/dbraw/zinc/12/33/08/527123308.db2.gz DHTQWSBHSVOASL-CAOOACKPSA-N 1 2 322.295 3.333 50 30 DGEALO C=C(C)C[NH+]1CCN(C(=O)[C@]2(c3cccs3)CC2(C)C)CC1 ZINC000952961519 1096788915 /nfs/dbraw/zinc/78/89/15/1096788915.db2.gz ZIPQENKWIOVCME-GOSISDBHSA-N 1 2 318.486 3.136 50 30 DGEALO C=CCc1cc(-c2[nH+]ccn2Cc2cccnc2)cc(OC)c1O ZINC000067642006 432034073 /nfs/dbraw/zinc/03/40/73/432034073.db2.gz MDUYQKDCIXLJEW-UHFFFAOYSA-N 1 2 321.380 3.436 50 30 DGEALO N#Cc1c(NC(=O)C[NH+]2CCCCC2)sc2c1CCCCC2 ZINC000003582673 181037035 /nfs/dbraw/zinc/03/70/35/181037035.db2.gz PRJPOUQGLQPCCK-UHFFFAOYSA-N 1 2 317.458 3.313 50 30 DGEALO CCc1ccc(-c2cc(-c3c[nH]c(C)[nH+]3)c(C#N)c(N)n2)cc1 ZINC000067908162 432045878 /nfs/dbraw/zinc/04/58/78/432045878.db2.gz JIIDEOLURNCKCV-UHFFFAOYSA-N 1 2 303.369 3.463 50 30 DGEALO N#Cc1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000033322805 283260410 /nfs/dbraw/zinc/26/04/10/283260410.db2.gz QEHRDECUCAIXPF-UHFFFAOYSA-N 1 2 320.421 3.308 50 30 DGEALO N#Cc1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000033322805 283260413 /nfs/dbraw/zinc/26/04/13/283260413.db2.gz QEHRDECUCAIXPF-UHFFFAOYSA-N 1 2 320.421 3.308 50 30 DGEALO Cc1ccc(-c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000006199518 181318151 /nfs/dbraw/zinc/31/81/51/181318151.db2.gz BJYOLTAEKKDDFU-UHFFFAOYSA-N 1 2 307.357 3.220 50 30 DGEALO CC1(C)CC(=O)C=C([NH2+]Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000017282356 182080986 /nfs/dbraw/zinc/08/09/86/182080986.db2.gz ZBARSXGPFDZVBP-DHDCSXOGSA-N 1 2 320.305 3.050 50 30 DGEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCCC3)sc2C1 ZINC000000157456 431135739 /nfs/dbraw/zinc/13/57/39/431135739.db2.gz YDSZPPMFQBAXBJ-LBPRGKRZSA-N 1 2 317.458 3.169 50 30 DGEALO COc1c(C)c[nH+]c(CSc2nc(C)nc(C)c2C#N)c1C ZINC000071905490 431313405 /nfs/dbraw/zinc/31/34/05/431313405.db2.gz HXJQBNKUTYSHDC-UHFFFAOYSA-N 1 2 314.414 3.278 50 30 DGEALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1sccc1C#N ZINC000025125581 431648591 /nfs/dbraw/zinc/64/85/91/431648591.db2.gz KXTWDRJJAYFGSM-UHFFFAOYSA-N 1 2 310.382 3.171 50 30 DGEALO C[C@H](NC(=O)c1cccc(C#N)c1)c1cccc(-n2cc[nH+]c2)c1 ZINC000096432116 431948690 /nfs/dbraw/zinc/94/86/90/431948690.db2.gz LDYFTPNXLFBBKH-AWEZNQCLSA-N 1 2 316.364 3.235 50 30 DGEALO Cc1ccc([C@@H](C)[NH2+]Cc2nnc(-c3ccc(C#N)cc3)o2)o1 ZINC000097111282 431962048 /nfs/dbraw/zinc/96/20/48/431962048.db2.gz YYUFMYLBYNPGDK-GFCCVEGCSA-N 1 2 308.341 3.361 50 30 DGEALO Cc1ncc(CNC(=O)c2cccc(Cn3cc[nH+]c3)c2)s1 ZINC000330032590 432889600 /nfs/dbraw/zinc/88/96/00/432889600.db2.gz PMVXZTIKAXYWSG-UHFFFAOYSA-N 1 2 312.398 3.201 50 30 DGEALO CC(C)(C)C(=O)ONC(=[NH2+])COc1ccc(Cl)cc1Cl ZINC000004391732 518592552 /nfs/dbraw/zinc/59/25/52/518592552.db2.gz WKSOYPMSPWBLOQ-UHFFFAOYSA-N 1 2 319.188 3.234 50 30 DGEALO C[C@H](C(=O)Nc1ccccc1S[C@@H](C)CC#N)n1cc[nH+]c1 ZINC000066855919 526168304 /nfs/dbraw/zinc/16/83/04/526168304.db2.gz FYPOFGASOFIDHQ-QWHCGFSZSA-N 1 2 314.414 3.477 50 30 DGEALO CN(CCO)c1ccc(C=[NH+]Nc2ccc3ccccc3n2)cc1 ZINC000254839051 658206561 /nfs/dbraw/zinc/20/65/61/658206561.db2.gz XJLOUVRQVSMTOU-UHFFFAOYSA-N 1 2 320.396 3.109 50 30 DGEALO C(#CC[NH+]1CCOCC1)COC(c1ccccc1)c1ccccc1 ZINC000019369555 182119737 /nfs/dbraw/zinc/11/97/37/182119737.db2.gz NCQXQTFNCIQXSK-UHFFFAOYSA-N 1 2 321.420 3.128 50 30 DGEALO C=CCn1cc(C[N@H+](C)Cc2nnc(-c3ccccc3)o2)c(C)n1 ZINC000019552267 182129147 /nfs/dbraw/zinc/12/91/47/182129147.db2.gz NPYPEOXVVDHFGV-UHFFFAOYSA-N 1 2 323.400 3.060 50 30 DGEALO C=CCn1cc(C[N@@H+](C)Cc2nnc(-c3ccccc3)o2)c(C)n1 ZINC000019552267 182129149 /nfs/dbraw/zinc/12/91/49/182129149.db2.gz NPYPEOXVVDHFGV-UHFFFAOYSA-N 1 2 323.400 3.060 50 30 DGEALO Cn1c[nH+]cc1CNc1cccc(OCc2cccc(C#N)c2)c1 ZINC000347753854 257237369 /nfs/dbraw/zinc/23/73/69/257237369.db2.gz NDUWSKMKLPSNGH-UHFFFAOYSA-N 1 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/nfs/dbraw/zinc/37/64/18/431376418.db2.gz NWXXELTYLVGQDO-UHFFFAOYSA-N 1 2 313.788 3.282 50 30 DGEALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc(C#N)cc1 ZINC000008036912 431376424 /nfs/dbraw/zinc/37/64/24/431376424.db2.gz NWXXELTYLVGQDO-UHFFFAOYSA-N 1 2 313.788 3.282 50 30 DGEALO N#CCCCSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000008728818 431409287 /nfs/dbraw/zinc/40/92/87/431409287.db2.gz WNGJCGPOWHSUSW-UHFFFAOYSA-N 1 2 313.361 3.350 50 30 DGEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2CC[C@@H]2CCOC2)cc1 ZINC000077319393 431582727 /nfs/dbraw/zinc/58/27/27/431582727.db2.gz YXUQOXIUTRTYAS-QGZVFWFLSA-N 1 2 324.424 3.099 50 30 DGEALO Cc1cc(C)c(C#N)c(NCc2ccc(Cn3cc[nH+]c3)cc2)n1 ZINC000089599254 431871854 /nfs/dbraw/zinc/87/18/54/431871854.db2.gz FVXIYCIHONLBLV-UHFFFAOYSA-N 1 2 317.396 3.427 50 30 DGEALO N#C[C@H]1CCC[N@H+](Cc2ccc(OCc3ccccn3)cc2)C1 ZINC000097785544 431974881 /nfs/dbraw/zinc/97/48/81/431974881.db2.gz RNSOVEFKNRZMJJ-QGZVFWFLSA-N 1 2 307.397 3.396 50 30 DGEALO N#C[C@H]1CCC[N@@H+](Cc2ccc(OCc3ccccn3)cc2)C1 ZINC000097785544 431974883 /nfs/dbraw/zinc/97/48/83/431974883.db2.gz RNSOVEFKNRZMJJ-QGZVFWFLSA-N 1 2 307.397 3.396 50 30 DGEALO Cc1cc(C(F)(F)F)c(C#N)c(SCCn2cc[nH+]c2)n1 ZINC000095973605 431930077 /nfs/dbraw/zinc/93/00/77/431930077.db2.gz GYTNSVUPMSBZLK-UHFFFAOYSA-N 1 2 312.320 3.269 50 30 DGEALO C=CCNC(=O)c1ccccc1OCc1cn2cccc(C)c2[nH+]1 ZINC000010367428 518943452 /nfs/dbraw/zinc/94/34/52/518943452.db2.gz CEAFAULGTAUFDG-UHFFFAOYSA-N 1 2 321.380 3.138 50 30 DGEALO C=CCSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000058186176 519084940 /nfs/dbraw/zinc/08/49/40/519084940.db2.gz BKEIYPQDCCLKFG-UHFFFAOYSA-N 1 2 314.458 3.200 50 30 DGEALO N#Cc1cc(F)ccc1NC(=O)N1CCCC[C@H]1c1[nH]cc[nH+]1 ZINC000088393242 185248163 /nfs/dbraw/zinc/24/81/63/185248163.db2.gz ZKWPCGFTCZBBHC-AWEZNQCLSA-N 1 2 313.336 3.180 50 30 DGEALO C=CCn1c(C[NH+]2CC(c3cccnc3)C2)nc2ccccc21 ZINC000072128088 191042811 /nfs/dbraw/zinc/04/28/11/191042811.db2.gz WZXLQCXXPPZXOO-UHFFFAOYSA-N 1 2 304.397 3.217 50 30 DGEALO CC(C)(C)C(=O)ONC(=[NH2+])COc1ccc(C(C)(C)C)cc1 ZINC000004392921 181106614 /nfs/dbraw/zinc/10/66/14/181106614.db2.gz DFLMLCPJNMPWNU-UHFFFAOYSA-N 1 2 306.406 3.224 50 30 DGEALO CSCC[C@H]1c2[nH]c[nH+]c2CCN1Cc1ccccc1C#N ZINC000067771792 432039289 /nfs/dbraw/zinc/03/92/89/432039289.db2.gz FTEHHIAAYWUWRV-INIZCTEOSA-N 1 2 312.442 3.134 50 30 DGEALO Cc1nnc(SCc2ccc(-n3cc[nH+]c3)cc2)c(C#N)c1C ZINC000187859606 200167753 /nfs/dbraw/zinc/16/77/53/200167753.db2.gz JCJMYSJOZRJBHW-UHFFFAOYSA-N 1 2 321.409 3.443 50 30 DGEALO COc1ccccc1C[N@H+](C)[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000016563744 182049210 /nfs/dbraw/zinc/04/92/10/182049210.db2.gz MWEGJTCUANUAPP-CQSZACIVSA-N 1 2 323.396 3.026 50 30 DGEALO COc1ccccc1C[N@@H+](C)[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000016563744 182049211 /nfs/dbraw/zinc/04/92/11/182049211.db2.gz MWEGJTCUANUAPP-CQSZACIVSA-N 1 2 323.396 3.026 50 30 DGEALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1cccc(C#N)c1 ZINC000022558427 182326834 /nfs/dbraw/zinc/32/68/34/182326834.db2.gz SUYGJOOCIQAUDH-UHFFFAOYSA-N 1 2 304.353 3.109 50 30 DGEALO C#CC[N@@H+](CC(=O)N(C)c1ccccc1)[C@H]1CCc2ccccc21 ZINC000059403834 184138417 /nfs/dbraw/zinc/13/84/17/184138417.db2.gz AWSYVOREFVGTQL-FQEVSTJZSA-N 1 2 318.420 3.272 50 30 DGEALO C#CC[N@H+](CC(=O)N(C)c1ccccc1)[C@H]1CCc2ccccc21 ZINC000059403834 184138418 /nfs/dbraw/zinc/13/84/18/184138418.db2.gz AWSYVOREFVGTQL-FQEVSTJZSA-N 1 2 318.420 3.272 50 30 DGEALO CCCCCCCCn1nnn(CCc2ccccc2)c1=[NH2+] ZINC000102188956 400295753 /nfs/dbraw/zinc/29/57/53/400295753.db2.gz ZIYFGGYQNAZGIQ-UHFFFAOYSA-N 1 2 301.438 3.162 50 30 DGEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2CC[C@H]2CCOC2)cc1 ZINC000077319395 431581159 /nfs/dbraw/zinc/58/11/59/431581159.db2.gz YXUQOXIUTRTYAS-KRWDZBQOSA-N 1 2 324.424 3.099 50 30 DGEALO O=C1C=C(NCCc2c[nH]c[nH+]2)C[C@H](c2ccccc2Cl)C1 ZINC000100233679 431980959 /nfs/dbraw/zinc/98/09/59/431980959.db2.gz ZAGAVSCPMWXEAJ-LBPRGKRZSA-N 1 2 315.804 3.226 50 30 DGEALO O=C1C=C(NCCc2c[nH+]c[nH]2)C[C@H](c2ccccc2Cl)C1 ZINC000100233679 431980960 /nfs/dbraw/zinc/98/09/60/431980960.db2.gz ZAGAVSCPMWXEAJ-LBPRGKRZSA-N 1 2 315.804 3.226 50 30 DGEALO COc1ccc(/C=[NH+]/c2c(C)n(-c3ccccc3)c(=O)n2C)cc1 ZINC000100810671 431983123 /nfs/dbraw/zinc/98/31/23/431983123.db2.gz VRNGKLRCMBNKNK-DEDYPNTBSA-N 1 2 321.380 3.244 50 30 DGEALO CC(C)N1CC(C)(C)[NH+]=C1[C@H](C#N)c1cnnc2ccccc21 ZINC000252568987 432383449 /nfs/dbraw/zinc/38/34/49/432383449.db2.gz VSRSEEBAEOQGAW-CQSZACIVSA-N 1 2 307.401 3.138 50 30 DGEALO Cc1cc(Br)cc(C)c1NCc1[nH+]ccn1CC#N ZINC000408514012 434581784 /nfs/dbraw/zinc/58/17/84/434581784.db2.gz JHGLQEFRKWVGSO-UHFFFAOYSA-N 1 2 319.206 3.398 50 30 DGEALO N#CCCn1ncc2c1nc[nH+]c2N[C@@H]1CCCc2ccccc21 ZINC000065542879 526468143 /nfs/dbraw/zinc/46/81/43/526468143.db2.gz PVNFFUORYBBPFO-MRXNPFEDSA-N 1 2 318.384 3.229 50 30 DGEALO N#CCCn1ncc2c1nc[nH+]c2N[C@H]1CCCc2ccccc21 ZINC000065542876 526469401 /nfs/dbraw/zinc/46/94/01/526469401.db2.gz PVNFFUORYBBPFO-INIZCTEOSA-N 1 2 318.384 3.229 50 30 DGEALO Cc1[nH+]c2ccccc2n1CCSc1nnc(C)c(C)c1C#N ZINC000170072821 546100302 /nfs/dbraw/zinc/10/03/02/546100302.db2.gz JVQXAXYYTZOSFJ-UHFFFAOYSA-N 1 2 323.425 3.416 50 30 DGEALO N#Cc1c(N)nc(-c2cc3ccccc3o2)cc1-c1c[nH]c[nH+]1 ZINC000067588812 432032805 /nfs/dbraw/zinc/03/28/05/432032805.db2.gz MNQOASKGCCTLCL-UHFFFAOYSA-N 1 2 301.309 3.339 50 30 DGEALO CCc1nnc(NC(=O)[C@H](C)[N@@H+]2CCc3ccccc3C2)s1 ZINC000019855068 182157394 /nfs/dbraw/zinc/15/73/94/182157394.db2.gz QDDBNXDPVCPORV-NSHDSACASA-N 1 2 316.430 3.135 50 30 DGEALO CCc1nnc(NC(=O)[C@H](C)[N@H+]2CCc3ccccc3C2)s1 ZINC000019855068 182157396 /nfs/dbraw/zinc/15/73/96/182157396.db2.gz QDDBNXDPVCPORV-NSHDSACASA-N 1 2 316.430 3.135 50 30 DGEALO C=CCn1c2ccccc2n(CCOc2ccc(C)cc2)c1=[NH2+] ZINC000019940002 182168230 /nfs/dbraw/zinc/16/82/30/182168230.db2.gz XGACPIVEPOSNDV-UHFFFAOYSA-N 1 2 307.397 3.496 50 30 DGEALO N#Cc1c(Nc2ccc(Cl)cc2)cc[nH+]c1N1CCOCC1 ZINC000075260986 400566942 /nfs/dbraw/zinc/56/69/42/400566942.db2.gz PNKADOIZGUSDPR-UHFFFAOYSA-N 1 2 314.776 3.187 50 30 DGEALO N#Cc1ccsc1NC(=O)C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000007651402 431359927 /nfs/dbraw/zinc/35/99/27/431359927.db2.gz NGTNXYREOVTHRD-UHFFFAOYSA-N 1 2 323.421 3.348 50 30 DGEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000007651402 431359933 /nfs/dbraw/zinc/35/99/33/431359933.db2.gz NGTNXYREOVTHRD-UHFFFAOYSA-N 1 2 323.421 3.348 50 30 DGEALO N#Cc1ccc(N2CCC[C@H](c3[nH]c4ccccc4[nH+]3)C2)nc1 ZINC000014309469 431590389 /nfs/dbraw/zinc/59/03/89/431590389.db2.gz MTRRLHQNTBMOGM-AWEZNQCLSA-N 1 2 303.369 3.214 50 30 DGEALO N#Cc1ccc(NCc2ccc(N3CCCCCC3)[nH+]c2)nc1 ZINC000048374106 431924973 /nfs/dbraw/zinc/92/49/73/431924973.db2.gz VSCKHGNQWCAIKI-UHFFFAOYSA-N 1 2 307.401 3.341 50 30 DGEALO C=CCn1ncc(C[N@H+](C)Cc2nc3cc(F)ccc3[nH]2)c1C ZINC000215940769 432644806 /nfs/dbraw/zinc/64/48/06/432644806.db2.gz MNNSRQJCTDRHPW-UHFFFAOYSA-N 1 2 313.380 3.025 50 30 DGEALO C=CCn1ncc(C[N@@H+](C)Cc2nc3cc(F)ccc3[nH]2)c1C ZINC000215940769 432644809 /nfs/dbraw/zinc/64/48/09/432644809.db2.gz MNNSRQJCTDRHPW-UHFFFAOYSA-N 1 2 313.380 3.025 50 30 DGEALO Cc1csc([C@H](C#N)C(=O)c2cccc(Cn3cc[nH+]c3)c2)n1 ZINC000241171033 432815814 /nfs/dbraw/zinc/81/58/14/432815814.db2.gz KDSSSXOYTCDUHS-OAHLLOKOSA-N 1 2 322.393 3.186 50 30 DGEALO C=CCSc1ccc(Cl)cc1C(=O)N1CC[NH+](C)CC1 ZINC000025557581 519078302 /nfs/dbraw/zinc/07/83/02/519078302.db2.gz LCQSIZFPHDYBJU-UHFFFAOYSA-N 1 2 310.850 3.006 50 30 DGEALO C[C@H](CC#N)Sc1ccccc1NC(=O)[C@H](C)n1cc[nH+]c1 ZINC000066855922 526218715 /nfs/dbraw/zinc/21/87/15/526218715.db2.gz FYPOFGASOFIDHQ-OLZOCXBDSA-N 1 2 314.414 3.477 50 30 DGEALO CC(C)N1CC(C)(C)[NH+]=C1[C@@H](C#N)c1cnnc2ccccc21 ZINC000252568986 528982197 /nfs/dbraw/zinc/98/21/97/528982197.db2.gz VSRSEEBAEOQGAW-AWEZNQCLSA-N 1 2 307.401 3.138 50 30 DGEALO C=CCc1cc(Cl)ccc1OCCOCCn1cc[nH+]c1 ZINC000012343952 660540193 /nfs/dbraw/zinc/54/01/93/660540193.db2.gz SXWLKANDFIKZPC-UHFFFAOYSA-N 1 2 306.793 3.361 50 30 DGEALO C[C@H](C1CC1)[N@@H+](CCC#N)CC(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000106671049 432020968 /nfs/dbraw/zinc/02/09/68/432020968.db2.gz RVKOFZSZVBQTHW-UONOGXRCSA-N 1 2 317.408 3.017 50 30 DGEALO C[C@H](C1CC1)[N@H+](CCC#N)CC(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000106671049 432020970 /nfs/dbraw/zinc/02/09/70/432020970.db2.gz RVKOFZSZVBQTHW-UONOGXRCSA-N 1 2 317.408 3.017 50 30 DGEALO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(Cn2cc[nH+]c2)o1 ZINC000071746560 191020225 /nfs/dbraw/zinc/02/02/25/191020225.db2.gz BFOOXJPEBDYYLM-HUUCEWRRSA-N 1 2 311.385 3.260 50 30 DGEALO NC(COc1cccc(Cl)c1)=[NH+]Nc1cccc(Cl)n1 ZINC000004039310 181066039 /nfs/dbraw/zinc/06/60/39/181066039.db2.gz NJGFHXPAGZHABZ-UHFFFAOYSA-N 1 2 311.172 3.152 50 30 DGEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccccc2C(F)(F)F)n1 ZINC000004075403 181069408 /nfs/dbraw/zinc/06/94/08/181069408.db2.gz BEZGMANANMSUSQ-UHFFFAOYSA-N 1 2 309.295 3.171 50 30 DGEALO Cc1ccc(C(=O)NCC/[NH+]=C/c2c[nH]c3ccccc23)cc1 ZINC000004681900 181136569 /nfs/dbraw/zinc/13/65/69/181136569.db2.gz OKUHFSZLUYOOPH-UDWIEESQSA-N 1 2 305.381 3.325 50 30 DGEALO Cc1cc(C)nc(NC(=[NH2+])Nc2cccc(C(F)(F)F)c2)n1 ZINC000006266355 181324281 /nfs/dbraw/zinc/32/42/81/181324281.db2.gz XSCWWXRTVRDOFC-UHFFFAOYSA-N 1 2 309.295 3.171 50 30 DGEALO CC(C)n1cc[nH+]c1C1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000091907276 193124986 /nfs/dbraw/zinc/12/49/86/193124986.db2.gz ICKSFWFFRBBZTQ-UHFFFAOYSA-N 1 2 322.412 3.355 50 30 DGEALO C(#CC[NH+]1CCOCC1)Cn1c2ccccc2c2ccccc21 ZINC000019774489 182145798 /nfs/dbraw/zinc/14/57/98/182145798.db2.gz SWZWQRQOHGSIJL-UHFFFAOYSA-N 1 2 304.393 3.130 50 30 DGEALO N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1 ZINC000020265518 182201322 /nfs/dbraw/zinc/20/13/22/182201322.db2.gz DPKWJKWZGPRUPI-UHFFFAOYSA-N 1 2 306.409 3.219 50 30 DGEALO N#CCc1cccc(C(=O)Nc2cccc(-c3[nH]cc[nH+]3)c2)c1 ZINC000076017885 400627804 /nfs/dbraw/zinc/62/78/04/400627804.db2.gz HPNINUIZKUVYII-UHFFFAOYSA-N 1 2 302.337 3.395 50 30 DGEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020533441 276810054 /nfs/dbraw/zinc/81/00/54/276810054.db2.gz YVHOBXVKWCUWAD-ZSOIEALJSA-N 1 2 301.367 3.132 50 30 DGEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccco1 ZINC000016136721 431610632 /nfs/dbraw/zinc/61/06/32/431610632.db2.gz OECAPMBILXVXAI-XMHGGMMESA-N 1 2 317.820 3.475 50 30 DGEALO Cc1ccc(OCCO[NH+]=C(N)c2ccc(Cl)cc2)cc1 ZINC000029465414 431721614 /nfs/dbraw/zinc/72/16/14/431721614.db2.gz WHFGNDFMHDORRZ-UHFFFAOYSA-N 1 2 304.777 3.364 50 30 DGEALO C=CCCC(=O)NC[C@@H](c1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000408518075 434583340 /nfs/dbraw/zinc/58/33/40/434583340.db2.gz SVXIZQBORFICSP-HNNXBMFYSA-N 1 2 303.793 3.208 50 30 DGEALO C[C@@H]1CN=C(Nc2ccc(NC3=[NH+]C[C@@H](C)S3)cc2)S1 ZINC000016609631 333206792 /nfs/dbraw/zinc/20/67/92/333206792.db2.gz ZREQRVRTOGQDSB-NXEZZACHSA-N 1 2 306.460 3.111 50 30 DGEALO C=CCn1c(SCc2cn3ccccc3[nH+]2)nnc1C1CC1 ZINC000007738164 519245443 /nfs/dbraw/zinc/24/54/43/519245443.db2.gz DSQYENAXJBINII-UHFFFAOYSA-N 1 2 311.414 3.282 50 30 DGEALO CCc1cccc(OC2C[NH+](Cc3cc(C#N)n(C)c3C)C2)c1 ZINC000072137373 191047203 /nfs/dbraw/zinc/04/72/03/191047203.db2.gz AVMVGWMQDAFWKX-UHFFFAOYSA-N 1 2 309.413 3.031 50 30 DGEALO CCn1cc[nH+]c1[C@@H]1CCCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000281300531 216224099 /nfs/dbraw/zinc/22/40/99/216224099.db2.gz ASYPYGKMFNQGRK-KRWDZBQOSA-N 1 2 322.412 3.071 50 30 DGEALO N#CC1C(=O)NC(N2CCc3ccccc3C2)=[NH+]C12CCCCC2 ZINC000017028434 182068496 /nfs/dbraw/zinc/06/84/96/182068496.db2.gz RGDTVFJAHXWFTK-MRXNPFEDSA-N 1 2 322.412 3.213 50 30 DGEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020504074 182225331 /nfs/dbraw/zinc/22/53/31/182225331.db2.gz IENZHOIPKYAEPJ-YVLHZVERSA-N 1 2 324.380 3.245 50 30 DGEALO C#CC[N@@H+](CC(=O)Nc1ccc(F)cc1)[C@@H]1CCc2ccccc21 ZINC000059017964 184133937 /nfs/dbraw/zinc/13/39/37/184133937.db2.gz BFJUQKGWJBCQGU-LJQANCHMSA-N 1 2 322.383 3.387 50 30 DGEALO C#CC[N@H+](CC(=O)Nc1ccc(F)cc1)[C@@H]1CCc2ccccc21 ZINC000059017964 184133938 /nfs/dbraw/zinc/13/39/38/184133938.db2.gz BFJUQKGWJBCQGU-LJQANCHMSA-N 1 2 322.383 3.387 50 30 DGEALO CC(C)(C)OC(=O)[C@@H]1[C@@H](C[N@H+](CC#N)C2CCCC2)C1(C)C ZINC000170616049 400765925 /nfs/dbraw/zinc/76/59/25/400765925.db2.gz NMFVTFFTTKYTFS-CABCVRRESA-N 1 2 306.450 3.368 50 30 DGEALO CC(C)(C)OC(=O)[C@@H]1[C@@H](C[N@@H+](CC#N)C2CCCC2)C1(C)C ZINC000170616049 400765927 /nfs/dbraw/zinc/76/59/27/400765927.db2.gz NMFVTFFTTKYTFS-CABCVRRESA-N 1 2 306.450 3.368 50 30 DGEALO N#Cc1c(NC(=O)CCn2cc[nH+]c2)sc2c1CCCCC2 ZINC000009415048 431434129 /nfs/dbraw/zinc/43/41/29/431434129.db2.gz QJLIIACLJSHBOR-UHFFFAOYSA-N 1 2 314.414 3.114 50 30 DGEALO N#Cc1cccnc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000012506980 431511416 /nfs/dbraw/zinc/51/14/16/431511416.db2.gz BFZZSLICPSGCPU-AWEZNQCLSA-N 1 2 303.369 3.214 50 30 DGEALO C=CC[N@H+](Cc1cccs1)Cc1nc2ccccc2[nH]c1=O ZINC000097201174 335089944 /nfs/dbraw/zinc/08/99/44/335089944.db2.gz QTNLSJBZQGTLTP-UHFFFAOYSA-N 1 2 311.410 3.173 50 30 DGEALO C=CC[N@@H+](Cc1cccs1)Cc1nc2ccccc2[nH]c1=O ZINC000097201174 335089945 /nfs/dbraw/zinc/08/99/45/335089945.db2.gz QTNLSJBZQGTLTP-UHFFFAOYSA-N 1 2 311.410 3.173 50 30 DGEALO Cc1[nH+]c2ccccc2n1CCNc1ccc(C#N)cc1[N+](=O)[O-] ZINC000026760483 431677551 /nfs/dbraw/zinc/67/75/51/431677551.db2.gz UQCAOHAIFULLJQ-UHFFFAOYSA-N 1 2 321.340 3.237 50 30 DGEALO C=CC[NH+]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000055069828 431976351 /nfs/dbraw/zinc/97/63/51/431976351.db2.gz KGVIOCBKSCUNMK-UHFFFAOYSA-N 1 2 306.409 3.297 50 30 DGEALO C=C(C)COc1cccc(C(=O)N(CC)Cc2[nH+]ccn2C)c1 ZINC000055575672 431984399 /nfs/dbraw/zinc/98/43/99/431984399.db2.gz WLCBKSWYLXYUEP-UHFFFAOYSA-N 1 2 313.401 3.037 50 30 DGEALO COc1ccccc1NC(=O)O[NH+]=Cc1ccc(N(C)C)cc1 ZINC000254873261 432404326 /nfs/dbraw/zinc/40/43/26/432404326.db2.gz LQHWHORRGNIKNH-UHFFFAOYSA-N 1 2 313.357 3.344 50 30 DGEALO CCn1cc[nH+]c1[C@H]1CCCCN1C(=O)c1cc(C#N)oc1C ZINC000280884272 433209221 /nfs/dbraw/zinc/20/92/21/433209221.db2.gz BBDGGEDHOSSLBQ-OAHLLOKOSA-N 1 2 312.373 3.044 50 30 DGEALO CCCCc1ccc(CC(=O)N[C@@](C)(C#N)C[NH+](C)C)cc1 ZINC000328594804 434289249 /nfs/dbraw/zinc/28/92/49/434289249.db2.gz BZCODBHKMJQCBV-SFHVURJKSA-N 1 2 301.434 3.372 50 30 DGEALO CSc1ncc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)cn1 ZINC000215951835 333387525 /nfs/dbraw/zinc/38/75/25/333387525.db2.gz PXCGGDQXFAVQCX-UHFFFAOYSA-N 1 2 324.453 3.256 50 30 DGEALO C=CCn1cc(C[N@H+](C)Cc2cc(-c3ccccc3)n[nH]2)c(C)n1 ZINC000055385031 519275827 /nfs/dbraw/zinc/27/58/27/519275827.db2.gz MSLCIBMRZXFOCK-UHFFFAOYSA-N 1 2 321.428 3.400 50 30 DGEALO C=CCn1cc(C[N@@H+](C)Cc2cc(-c3ccccc3)n[nH]2)c(C)n1 ZINC000055385031 519275831 /nfs/dbraw/zinc/27/58/31/519275831.db2.gz MSLCIBMRZXFOCK-UHFFFAOYSA-N 1 2 321.428 3.400 50 30 DGEALO CC[C@@H]([NH2+]C[C@@H](CCO)c1ccccc1)c1cccc(C#N)c1O ZINC000863983348 621724355 /nfs/dbraw/zinc/72/43/55/621724355.db2.gz GGDZIHVGTWTYLA-IEBWSBKVSA-N 1 2 324.424 3.471 50 30 DGEALO OCC#Cc1csc(C[N@@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000828644679 1091839009 /nfs/dbraw/zinc/83/90/09/1091839009.db2.gz YZDXXNFEKRDOQL-HNNXBMFYSA-N 1 2 318.467 3.276 50 30 DGEALO OCC#Cc1csc(C[N@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000828644679 1091839018 /nfs/dbraw/zinc/83/90/18/1091839018.db2.gz YZDXXNFEKRDOQL-HNNXBMFYSA-N 1 2 318.467 3.276 50 30 DGEALO NC(=[NH+]OCCCOc1ccccc1)c1ccc(F)c(F)c1 ZINC000065205476 432010886 /nfs/dbraw/zinc/01/08/86/432010886.db2.gz WTPGVVZBGBAUEZ-UHFFFAOYSA-N 1 2 306.312 3.071 50 30 DGEALO N#CC1C(=O)NC(N2CCc3ccccc3C2)=[NH+]C12CCCCC2 ZINC000018222770 182099640 /nfs/dbraw/zinc/09/96/40/182099640.db2.gz RGDTVFJAHXWFTK-INIZCTEOSA-N 1 2 322.412 3.213 50 30 DGEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccco3)CC2)cc1 ZINC000019879721 182159938 /nfs/dbraw/zinc/15/99/38/182159938.db2.gz RXWGSSPLWHKDPQ-LDADJPATSA-N 1 2 303.793 3.085 50 30 DGEALO C=CCn1c2ccccc2n(CCOc2cccc(C)c2)c1=[NH2+] ZINC000019954125 182169344 /nfs/dbraw/zinc/16/93/44/182169344.db2.gz XQGUUSMYDBKQMC-UHFFFAOYSA-N 1 2 307.397 3.496 50 30 DGEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020624399 182240222 /nfs/dbraw/zinc/24/02/22/182240222.db2.gz PELLYWQDQTXWEE-SXGWCWSVSA-N 1 2 313.328 3.209 50 30 DGEALO Cc1nnc(NCCNc2ccc3ccccc3[nH+]2)c(C#N)c1C ZINC000058440681 184118921 /nfs/dbraw/zinc/11/89/21/184118921.db2.gz OLKMYPGAHNLBIG-UHFFFAOYSA-N 1 2 318.384 3.037 50 30 DGEALO C=CC[N@H+](Cc1cccnc1)Cc1coc2ccccc2c1=O ZINC000065455769 184347524 /nfs/dbraw/zinc/34/75/24/184347524.db2.gz CXTVFUBZIACZCB-UHFFFAOYSA-N 1 2 306.365 3.376 50 30 DGEALO C=CC[N@@H+](Cc1cccnc1)Cc1coc2ccccc2c1=O ZINC000065455769 184347525 /nfs/dbraw/zinc/34/75/25/184347525.db2.gz CXTVFUBZIACZCB-UHFFFAOYSA-N 1 2 306.365 3.376 50 30 DGEALO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)cc2)nc1 ZINC000004779946 275035896 /nfs/dbraw/zinc/03/58/96/275035896.db2.gz BLXOUVMAPOOTRC-WOJGMQOQSA-N 1 2 311.345 3.036 50 30 DGEALO CC1(C)Cc2ccccc2C(=[NH+]Nc2ccc([N+](=O)[O-])cc2)N1 ZINC000004860421 431302873 /nfs/dbraw/zinc/30/28/73/431302873.db2.gz HEJLKOQAQRXIKE-UHFFFAOYSA-N 1 2 310.357 3.293 50 30 DGEALO CC(C)(C)c1oncc1C(=O)ONC(=[NH2+])c1cccc(Cl)c1 ZINC000012369138 431504277 /nfs/dbraw/zinc/50/42/77/431504277.db2.gz LVAUKWKLUAOWLE-UHFFFAOYSA-N 1 2 321.764 3.103 50 30 DGEALO N#Cc1cccnc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000012506979 431511017 /nfs/dbraw/zinc/51/10/17/431511017.db2.gz BFZZSLICPSGCPU-CQSZACIVSA-N 1 2 303.369 3.214 50 30 DGEALO C#CC[N@H+](Cc1nc(Cc2ccccc2)no1)C1CCCCC1 ZINC000020991965 431627831 /nfs/dbraw/zinc/62/78/31/431627831.db2.gz SFAFYLGLNZIYHG-UHFFFAOYSA-N 1 2 309.413 3.428 50 30 DGEALO C#CC[N@@H+](Cc1nc(Cc2ccccc2)no1)C1CCCCC1 ZINC000020991965 431627837 /nfs/dbraw/zinc/62/78/37/431627837.db2.gz SFAFYLGLNZIYHG-UHFFFAOYSA-N 1 2 309.413 3.428 50 30 DGEALO N#Cc1cccnc1N1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000022097546 431631538 /nfs/dbraw/zinc/63/15/38/431631538.db2.gz PCDCJXIMXWGVBM-UHFFFAOYSA-N 1 2 303.369 3.214 50 30 DGEALO N#Cc1ccccc1C[N@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000028170651 431700114 /nfs/dbraw/zinc/70/01/14/431700114.db2.gz ZCGQARZHQUMASS-UHFFFAOYSA-N 1 2 323.415 3.405 50 30 DGEALO N#Cc1ccccc1C[N@@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000028170651 431700121 /nfs/dbraw/zinc/70/01/21/431700121.db2.gz ZCGQARZHQUMASS-UHFFFAOYSA-N 1 2 323.415 3.405 50 30 DGEALO Cn1ccnc1[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccccc1 ZINC000030642912 431742103 /nfs/dbraw/zinc/74/21/03/431742103.db2.gz FMFBORGGDQZWIT-GOSISDBHSA-N 1 2 302.381 3.171 50 30 DGEALO N#Cc1c(Cl)nsc1N1CC[NH+](Cc2ccsc2)CC1 ZINC000047405282 431910356 /nfs/dbraw/zinc/91/03/56/431910356.db2.gz JFKZGCUGQNUBLD-UHFFFAOYSA-N 1 2 324.862 3.052 50 30 DGEALO O=C1C=C(NCCc2c[nH]c[nH+]2)C[C@@H](c2ccccc2Cl)C1 ZINC000100233677 431981001 /nfs/dbraw/zinc/98/10/01/431981001.db2.gz ZAGAVSCPMWXEAJ-GFCCVEGCSA-N 1 2 315.804 3.226 50 30 DGEALO O=C1C=C(NCCc2c[nH+]c[nH]2)C[C@@H](c2ccccc2Cl)C1 ZINC000100233677 431981004 /nfs/dbraw/zinc/98/10/04/431981004.db2.gz ZAGAVSCPMWXEAJ-GFCCVEGCSA-N 1 2 315.804 3.226 50 30 DGEALO C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cc[nH+]c(C)c1 ZINC000119884543 337382928 /nfs/dbraw/zinc/38/29/28/337382928.db2.gz XTGHRBNMJLBYPB-UHFFFAOYSA-N 1 2 306.369 3.482 50 30 DGEALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)c1 ZINC000025233032 524896201 /nfs/dbraw/zinc/89/62/01/524896201.db2.gz OQMFPLIINGQLBW-YOEHRIQHSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)c1 ZINC000025233032 524896211 /nfs/dbraw/zinc/89/62/11/524896211.db2.gz OQMFPLIINGQLBW-YOEHRIQHSA-N 1 2 313.401 3.284 50 30 DGEALO N#Cc1cccc(C[N@@H+]2CCCC[C@H]2c2nncn2CC2CC2)c1 ZINC000097941504 545865598 /nfs/dbraw/zinc/86/55/98/545865598.db2.gz XZXQMAOSUNVILT-SFHVURJKSA-N 1 2 321.428 3.287 50 30 DGEALO N#Cc1cccc(C[N@H+]2CCCC[C@H]2c2nncn2CC2CC2)c1 ZINC000097941504 545865602 /nfs/dbraw/zinc/86/56/02/545865602.db2.gz XZXQMAOSUNVILT-SFHVURJKSA-N 1 2 321.428 3.287 50 30 DGEALO Cc1c[nH]c(CN(C)Cc2ccc(-c3ccccc3C#N)o2)[nH+]1 ZINC000215142612 546261619 /nfs/dbraw/zinc/26/16/19/546261619.db2.gz NCXXIDAZCSIGOV-UHFFFAOYSA-N 1 2 306.369 3.482 50 30 DGEALO CC(=CC(=O)c1ccc(Cl)cc1)NCCCn1cc[nH+]c1 ZINC000105309992 627513108 /nfs/dbraw/zinc/51/31/08/627513108.db2.gz UQSAUONRUZKUED-QBFSEMIESA-N 1 2 303.793 3.303 50 30 DGEALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000106745228 432021153 /nfs/dbraw/zinc/02/11/53/432021153.db2.gz OQMFPLIINGQLBW-RHSMWYFYSA-N 1 2 313.401 3.284 50 30 DGEALO COc1ccc(OC)c([C@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000106745228 432021156 /nfs/dbraw/zinc/02/11/56/432021156.db2.gz OQMFPLIINGQLBW-RHSMWYFYSA-N 1 2 313.401 3.284 50 30 DGEALO CCCCc1[nH]cc(-c2cc(-c3cc[nH]c3)nc(N)c2C#N)[nH+]1 ZINC000071751534 191022761 /nfs/dbraw/zinc/02/27/61/191022761.db2.gz YRCKQOUAXHQADC-UHFFFAOYSA-N 1 2 306.373 3.263 50 30 DGEALO CCCCc1[nH]cc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)[nH+]1 ZINC000071771253 191030468 /nfs/dbraw/zinc/03/04/68/191030468.db2.gz UGOWXNZQWUIPNV-UHFFFAOYSA-N 1 2 320.400 3.274 50 30 DGEALO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000247713793 432248071 /nfs/dbraw/zinc/24/80/71/432248071.db2.gz LZXNZORQDNAHDU-ZBFHGGJFSA-N 1 2 311.385 3.038 50 30 DGEALO N#CCC[C@H](C#N)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000247713793 432248073 /nfs/dbraw/zinc/24/80/73/432248073.db2.gz LZXNZORQDNAHDU-ZBFHGGJFSA-N 1 2 311.385 3.038 50 30 DGEALO N#Cc1nc(/C=C/c2ccccc2)oc1NCCCn1cc[nH+]c1 ZINC000006448639 431314318 /nfs/dbraw/zinc/31/43/18/431314318.db2.gz HGKWMLXJZAZEGB-BQYQJAHWSA-N 1 2 319.368 3.415 50 30 DGEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccccc1F ZINC000007421646 431346692 /nfs/dbraw/zinc/34/66/92/431346692.db2.gz GKBXYWHCPSWGLO-ZDUSSCGKSA-N 1 2 311.360 3.156 50 30 DGEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccccc1F ZINC000007421646 431346700 /nfs/dbraw/zinc/34/67/00/431346700.db2.gz GKBXYWHCPSWGLO-ZDUSSCGKSA-N 1 2 311.360 3.156 50 30 DGEALO C[N@H+](CCCC#N)CC(=O)Nc1c(Cl)cccc1Cl ZINC000009048245 431420855 /nfs/dbraw/zinc/42/08/55/431420855.db2.gz VULACQCYCSPSGN-UHFFFAOYSA-N 1 2 300.189 3.167 50 30 DGEALO C[N@@H+](CCCC#N)CC(=O)Nc1c(Cl)cccc1Cl ZINC000009048245 431420865 /nfs/dbraw/zinc/42/08/65/431420865.db2.gz VULACQCYCSPSGN-UHFFFAOYSA-N 1 2 300.189 3.167 50 30 DGEALO Cn1ccnc1[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccccc1 ZINC000030642910 431740435 /nfs/dbraw/zinc/74/04/35/431740435.db2.gz FMFBORGGDQZWIT-SFHVURJKSA-N 1 2 302.381 3.171 50 30 DGEALO C[C@H](NC(=O)C1(C#N)CCCC1)c1cccc(-n2cc[nH+]c2)c1 ZINC000096432080 431948378 /nfs/dbraw/zinc/94/83/78/431948378.db2.gz IPPUQHRTDADJND-AWEZNQCLSA-N 1 2 308.385 3.133 50 30 DGEALO CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc([NH+](C)C)cc1 ZINC000100193777 431981232 /nfs/dbraw/zinc/98/12/32/431981232.db2.gz LDAOWEAZZSWVFD-ACRNLXFHSA-N 1 2 320.396 3.494 50 30 DGEALO COc1ccc(C=[NH+]c2c(C)c(=O)n(-c3ccccc3)n2C)cc1 ZINC000252611376 432384913 /nfs/dbraw/zinc/38/49/13/432384913.db2.gz IJMPJTDAZMZZKH-UHFFFAOYSA-N 1 2 321.380 3.244 50 30 DGEALO Cc1cscc1CNC(=O)N1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000328588677 434286547 /nfs/dbraw/zinc/28/65/47/434286547.db2.gz VEIQGNHPUYCMJI-WFASDCNBSA-N 1 2 318.446 3.250 50 30 DGEALO Cc1cscc1C[NH+]=C([O-])N1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000328588677 434286556 /nfs/dbraw/zinc/28/65/56/434286556.db2.gz VEIQGNHPUYCMJI-WFASDCNBSA-N 1 2 318.446 3.250 50 30 DGEALO [NH2+]=C(NOC(=O)CCc1ccccc1)c1ccccc1Cl ZINC000013497514 526808053 /nfs/dbraw/zinc/80/80/53/526808053.db2.gz PWAGQTMZHGQQKN-UHFFFAOYSA-N 1 2 302.761 3.136 50 30 DGEALO Cc1[nH+]c2ccc(Cl)cn2c1CN1CCC[C@@](C)(C#N)C1 ZINC000670459255 547756612 /nfs/dbraw/zinc/75/66/12/547756612.db2.gz HPMFIAZISXIQPS-INIZCTEOSA-N 1 2 302.809 3.422 50 30 DGEALO CCn1nc(C)c(C(=O)/C=C/c2c[nH+]c3cccc(C)n23)c1C ZINC000079014628 655553864 /nfs/dbraw/zinc/55/38/64/655553864.db2.gz NBMTUJWNLDWFRV-MDZDMXLPSA-N 1 2 308.385 3.372 50 30 DGEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc(C)cc2)C1=N ZINC000019853002 182157279 /nfs/dbraw/zinc/15/72/79/182157279.db2.gz PXIVHRITLLMQPC-UHFFFAOYSA-N 1 2 305.381 3.300 50 30 DGEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(C)cc2)C1=N ZINC000019853002 182157282 /nfs/dbraw/zinc/15/72/82/182157282.db2.gz PXIVHRITLLMQPC-UHFFFAOYSA-N 1 2 305.381 3.300 50 30 DGEALO C=CC[NH+]1CCN(C(=O)c2cc3c(s2)CC[C@@H](CC)C3)CC1 ZINC000020581398 182234759 /nfs/dbraw/zinc/23/47/59/182234759.db2.gz DCAZMIOQKYPICU-CQSZACIVSA-N 1 2 318.486 3.207 50 30 DGEALO O=C1O[NH+]=C(c2ccccc2)C1=CNc1cnc2ccccc2c1 ZINC000135714546 400588047 /nfs/dbraw/zinc/58/80/47/400588047.db2.gz GCOBXAGUYPCALC-FOWTUZBSSA-N 1 2 315.332 3.492 50 30 DGEALO N#CC(=NNc1ccc(Cl)cc1)C(=[NH2+])N1CCCCCC1 ZINC000000067821 431119179 /nfs/dbraw/zinc/11/91/79/431119179.db2.gz HIZSAVZDDKUQKB-SXXHWBMRSA-N 1 2 303.797 3.485 50 30 DGEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccc(Br)cc1 ZINC000000177302 431139535 /nfs/dbraw/zinc/13/95/35/431139535.db2.gz UYVHMKYZWQPRQA-RQZCQDPDSA-N 1 2 315.174 3.263 50 30 DGEALO N#Cc1ccccc1C(=O)c1ccccc1C[NH+]1CCSCC1 ZINC000085651634 431841647 /nfs/dbraw/zinc/84/16/47/431841647.db2.gz OIKXSZIHOOSWDY-UHFFFAOYSA-N 1 2 322.433 3.338 50 30 DGEALO Cc1cc(N2CCC(c3nncn3C(C)C)CC2)c(C#N)c(C)[nH+]1 ZINC000095994773 431933834 /nfs/dbraw/zinc/93/38/34/431933834.db2.gz CKLPKNCLFNSOOX-UHFFFAOYSA-N 1 2 324.432 3.127 50 30 DGEALO CN(Cc1[nH+]ccn1CC(F)(F)F)c1ccc(C#N)cc1F ZINC000096458991 431951486 /nfs/dbraw/zinc/95/14/86/431951486.db2.gz RMQCIXOEVMGVML-UHFFFAOYSA-N 1 2 312.270 3.093 50 30 DGEALO C#CC[N@@H+](CC(=O)N(C)c1ccccc1)[C@@H]1CCc2ccccc21 ZINC000059403833 431998731 /nfs/dbraw/zinc/99/87/31/431998731.db2.gz AWSYVOREFVGTQL-HXUWFJFHSA-N 1 2 318.420 3.272 50 30 DGEALO C#CC[N@H+](CC(=O)N(C)c1ccccc1)[C@@H]1CCc2ccccc21 ZINC000059403833 431998735 /nfs/dbraw/zinc/99/87/35/431998735.db2.gz AWSYVOREFVGTQL-HXUWFJFHSA-N 1 2 318.420 3.272 50 30 DGEALO CCn1cc[nH+]c1[C@@H]1CCCCN1C(=O)c1cc(C#N)oc1C ZINC000280884268 433209399 /nfs/dbraw/zinc/20/93/99/433209399.db2.gz BBDGGEDHOSSLBQ-HNNXBMFYSA-N 1 2 312.373 3.044 50 30 DGEALO Cc1cscc1CNC(=O)N1CC[C@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000328588676 434289568 /nfs/dbraw/zinc/28/95/68/434289568.db2.gz VEIQGNHPUYCMJI-SWLSCSKDSA-N 1 2 318.446 3.250 50 30 DGEALO Cc1cscc1C[NH+]=C([O-])N1CC[C@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000328588676 434289576 /nfs/dbraw/zinc/28/95/76/434289576.db2.gz VEIQGNHPUYCMJI-SWLSCSKDSA-N 1 2 318.446 3.250 50 30 DGEALO COc1ccc(C(N)=[NH+]OCCOc2c(C)cccc2C)cc1 ZINC000032936831 523371639 /nfs/dbraw/zinc/37/16/39/523371639.db2.gz NVLRFESEKJNTHJ-UHFFFAOYSA-N 1 2 314.385 3.028 50 30 DGEALO O=C(CN1CCS/C1=[NH+]/Cc1ccccc1)c1ccccc1 ZINC000013496550 526796968 /nfs/dbraw/zinc/79/69/68/526796968.db2.gz NCUODXILFTXELX-VHEBQXMUSA-N 1 2 310.422 3.474 50 30 DGEALO CCN1C(=O)CS/C1=[NH+]\c1ccc(N2CCCCC2)cc1 ZINC000012364242 535432895 /nfs/dbraw/zinc/43/28/95/535432895.db2.gz NNCNLIOTGDOHPA-MSUUIHNZSA-N 1 2 303.431 3.260 50 30 DGEALO CN(C)c1cccc(C[N@@H+]2CCC[C@@](C#N)(c3ccccn3)C2)c1 ZINC000852328477 632588975 /nfs/dbraw/zinc/58/89/75/632588975.db2.gz GBJGFIFTIVPHJC-FQEVSTJZSA-N 1 2 320.440 3.205 50 30 DGEALO CN(C)c1cccc(C[N@H+]2CCC[C@@](C#N)(c3ccccn3)C2)c1 ZINC000852328477 632588981 /nfs/dbraw/zinc/58/89/81/632588981.db2.gz GBJGFIFTIVPHJC-FQEVSTJZSA-N 1 2 320.440 3.205 50 30 DGEALO C=C(Cl)C[N@@H+]1CCC[C@@H](c2ncc(Br)cn2)C1 ZINC000952994250 662210962 /nfs/dbraw/zinc/21/09/62/662210962.db2.gz NNJFEXPQWBGNOJ-SNVBAGLBSA-N 1 2 316.630 3.171 50 30 DGEALO C=C(Cl)C[N@H+]1CCC[C@@H](c2ncc(Br)cn2)C1 ZINC000952994250 662210964 /nfs/dbraw/zinc/21/09/64/662210964.db2.gz NNJFEXPQWBGNOJ-SNVBAGLBSA-N 1 2 316.630 3.171 50 30 DGEALO C=C(C)C[NH+]1CCN(C(=O)[C@@]2(c3cccs3)CC2(C)C)CC1 ZINC000952961520 1096789616 /nfs/dbraw/zinc/78/96/16/1096789616.db2.gz ZIPQENKWIOVCME-SFHVURJKSA-N 1 2 318.486 3.136 50 30 DGEALO CC[N@@H+](Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@H](C)C#N ZINC000064248849 432008238 /nfs/dbraw/zinc/00/82/38/432008238.db2.gz HKAVBZDHWMVNER-CYBMUJFWSA-N 1 2 310.397 3.263 50 30 DGEALO CC[N@H+](Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@H](C)C#N ZINC000064248849 432008240 /nfs/dbraw/zinc/00/82/40/432008240.db2.gz HKAVBZDHWMVNER-CYBMUJFWSA-N 1 2 310.397 3.263 50 30 DGEALO COc1ccc(-c2nc(N)c(C#N)c(-c3c[nH]c(C)[nH+]3)c2C)cc1 ZINC000071749409 191022231 /nfs/dbraw/zinc/02/22/31/191022231.db2.gz GYNMQEHVZZXJPA-UHFFFAOYSA-N 1 2 319.368 3.218 50 30 DGEALO C#CC[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)cc1)c1ccccn1 ZINC000170591945 432073030 /nfs/dbraw/zinc/07/30/30/432073030.db2.gz DEIMFCLQHAWNKV-SFHVURJKSA-N 1 2 317.348 3.189 50 30 DGEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020503160 182225321 /nfs/dbraw/zinc/22/53/21/182225321.db2.gz OQKGKGGGCNKVKJ-YBEGLDIGSA-N 1 2 313.353 3.443 50 30 DGEALO C#CC[N@H+](Cc1ccco1)Cc1cn(C)nc1-c1ccccc1F ZINC000020906763 182253189 /nfs/dbraw/zinc/25/31/89/182253189.db2.gz TVWQATJSGZZTJQ-UHFFFAOYSA-N 1 2 323.371 3.455 50 30 DGEALO C#CC[N@@H+](Cc1ccco1)Cc1cn(C)nc1-c1ccccc1F ZINC000020906763 182253192 /nfs/dbraw/zinc/25/31/92/182253192.db2.gz TVWQATJSGZZTJQ-UHFFFAOYSA-N 1 2 323.371 3.455 50 30 DGEALO N#Cc1ccc(CSC2=[NH+]CN(Cc3ccccc3)CN2)cc1 ZINC000000145048 431133071 /nfs/dbraw/zinc/13/30/71/431133071.db2.gz FUXZAXXBOYAPRN-UHFFFAOYSA-N 1 2 322.437 3.168 50 30 DGEALO COc1ccc(CC/[NH+]=C/c2ccc3c(c2)OCO3)cc1OC ZINC000002163407 431245747 /nfs/dbraw/zinc/24/57/47/431245747.db2.gz OWMHWZRUJSXTMF-YBFXNURJSA-N 1 2 313.353 3.094 50 30 DGEALO N#CC(=NNc1ccc(Cl)cc1)C(=[NH2+])N1CCCCCC1 ZINC000002904351 431274654 /nfs/dbraw/zinc/27/46/54/431274654.db2.gz HIZSAVZDDKUQKB-KBDCMUJGSA-N 1 2 303.797 3.485 50 30 DGEALO N#Cc1cccc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000030690773 431745416 /nfs/dbraw/zinc/74/54/16/431745416.db2.gz PWGDQSVLTNEACN-UHFFFAOYSA-N 1 2 302.337 3.055 50 30 DGEALO Cn1c[nH+]cc1CCC(=O)Nc1nc(-c2cccs2)ns1 ZINC000330032510 432890306 /nfs/dbraw/zinc/89/03/06/432890306.db2.gz OOVOCECWQMOTMI-UHFFFAOYSA-N 1 2 319.415 3.221 50 30 DGEALO