smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNc1ccccc1C(=O)NCC[C@@H](C)N1CCN(C)CC1 ZINC000065495153 462782334 /nfs/dbraw/zinc/78/23/34/462782334.db2.gz ICMLWFMLADUZKK-MRXNPFEDSA-N 0 3 330.476 2.040 50 30 EEEAHN COc1cc(CN[C@H]2CCC[C@H]2Oc2cnn(C)c2)ccc1C#N ZINC000685941486 539989876 /nfs/dbraw/zinc/98/98/76/539989876.db2.gz XOABVLMKXXCETQ-DLBZAZTESA-N 0 3 326.400 2.390 50 30 EEEAHN CC(=O)Nc1cccc(-n2cc(O)c(-c3nc4ccccc4[nH]3)c2N)c1 ZINC000019820077 212072384 /nfs/dbraw/zinc/07/23/84/212072384.db2.gz DLDPVBZKGOIWRI-UHFFFAOYSA-N 0 3 347.378 2.238 50 30 EEEAHN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000000237404 462550305 /nfs/dbraw/zinc/55/03/05/462550305.db2.gz KMQYZWJNPAKLOK-NHYWBVRUSA-N 0 3 346.339 2.058 50 30 EEEAHN N#Cc1cccc(CN2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)c1 ZINC000082096990 463514032 /nfs/dbraw/zinc/51/40/32/463514032.db2.gz AERRRRCULQXBMJ-FQEVSTJZSA-N 0 3 341.455 2.145 50 30 EEEAHN CN(C)c1ccc(/C=N/[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004733000 522134440 /nfs/dbraw/zinc/13/44/40/522134440.db2.gz MQGSWEZTORQHAY-FCGSJESLSA-N 0 3 343.383 2.174 50 30 EEEAHN N#Cc1ccc(NC[C@H]2CCN(Cc3ccc4c(c3)OC(=O)C4)C2)nc1 ZINC000065502600 201155772 /nfs/dbraw/zinc/15/57/72/201155772.db2.gz SFYVOMPWTYNEMC-MRXNPFEDSA-N 0 3 348.406 2.349 50 30 EEEAHN CC1(C)Cc2c(C#N)c(N3CCNCC3)nc(-c3ccco3)c2CO1 ZINC000020100309 278394527 /nfs/dbraw/zinc/39/45/27/278394527.db2.gz OVRBNSYFEUAUAT-UHFFFAOYSA-N 0 3 338.411 2.474 50 30 EEEAHN C=CCN1CCN(C(=O)NC2CCN(Cc3cccs3)CC2)CC1 ZINC000584886543 468955618 /nfs/dbraw/zinc/95/56/18/468955618.db2.gz HDTSYIIKUJRVAI-UHFFFAOYSA-N 0 3 348.516 2.226 50 30 EEEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1ccc(-n2ccnc2)cc1 ZINC000101918684 463382745 /nfs/dbraw/zinc/38/27/45/463382745.db2.gz OMWNOKJYQHLARR-HNNXBMFYSA-N 0 3 331.335 2.228 50 30 EEEAHN C#CCOc1c(Br)cc(CN[C@H](CC)CO)cc1OC ZINC000002890545 462606861 /nfs/dbraw/zinc/60/68/61/462606861.db2.gz PJSBGIDOOWNTTL-GFCCVEGCSA-N 0 3 342.233 2.330 50 30 EEEAHN COC(=O)c1ccc(C=CC(=O)C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000102771135 463391192 /nfs/dbraw/zinc/39/11/92/463391192.db2.gz KHKUZNBXTPZGTO-YYRKOSNBSA-N 0 3 349.346 2.229 50 30 EEEAHN C=CCn1cc(CNC[C@@H](c2ccc(C)o2)N2CCOCC2)c(C)n1 ZINC000055369605 519280971 /nfs/dbraw/zinc/28/09/71/519280971.db2.gz GVXFSWVYGXMOTB-SFHVURJKSA-N 0 3 344.459 2.442 50 30 EEEAHN C=C(C)COc1ccc(C(=O)NC[C@@H]2CCN(CCOC)C2)cc1 ZINC000055108711 214274928 /nfs/dbraw/zinc/27/49/28/214274928.db2.gz XRCRIQHNFQPLPH-INIZCTEOSA-N 0 3 332.444 2.340 50 30 EEEAHN C[C@@H](C1CCN(C(=O)c2cccc(C#N)c2)CC1)N1CCOCC1 ZINC000072418263 203218980 /nfs/dbraw/zinc/21/89/80/203218980.db2.gz DYLCKIHRHZZKFF-HNNXBMFYSA-N 0 3 327.428 2.131 50 30 EEEAHN C=CCn1c(CN2CCC[C@@](CO)(CN(C)C)C2)nc2ccccc21 ZINC000215846661 534440768 /nfs/dbraw/zinc/44/07/68/534440768.db2.gz FCYZVONCECRFJC-HXUWFJFHSA-N 0 3 342.487 2.358 50 30 EEEAHN C=CCN(Cc1ccccc1OCC)C(=O)C[C@@H]1CN(C)CCN1C ZINC000055392839 518787394 /nfs/dbraw/zinc/78/73/94/518787394.db2.gz FNOROEFVXINHJC-GOSISDBHSA-N 0 3 345.487 2.236 50 30 EEEAHN CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F ZINC000020080702 202031533 /nfs/dbraw/zinc/03/15/33/202031533.db2.gz VLXONQXPWWLGHO-MRXNPFEDSA-N 0 3 334.391 2.452 50 30 EEEAHN N#Cc1c(NC[C@@H]2C[C@H](O)CN2Cc2ccccc2)nc2ccccn12 ZINC000108466300 204263186 /nfs/dbraw/zinc/26/31/86/204263186.db2.gz TYYXDPINLYCDQB-IRXDYDNUSA-N 0 3 347.422 2.253 50 30 EEEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc2c(c1)OCCO2 ZINC000006700583 462698555 /nfs/dbraw/zinc/69/85/55/462698555.db2.gz WAWRWPYZYFSQOO-UHFFFAOYSA-N 0 3 348.362 2.051 50 30 EEEAHN CCSc1nc(N2CCNCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000009048516 462797715 /nfs/dbraw/zinc/79/77/15/462797715.db2.gz ITWNFBJEIBOPEM-UHFFFAOYSA-N 0 3 332.473 2.326 50 30 EEEAHN C#CCOC[C@H](O)CN(Cc1ccc(C)cc1C)C[C@@H]1CCCO1 ZINC000104973646 463432184 /nfs/dbraw/zinc/43/21/84/463432184.db2.gz LDMUZHRTKAAVBX-UXHICEINSA-N 0 3 331.456 2.295 50 30 EEEAHN CC(=O)Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1cccc(O)c1 ZINC000103851966 219326491 /nfs/dbraw/zinc/32/64/91/219326491.db2.gz AUUYCBIJFKSTEL-UHFFFAOYSA-N 0 3 348.362 2.163 50 30 EEEAHN Cc1c(CN2CCCC[C@@H]2CCN2CCOCC2)cc(C#N)n1C ZINC000077505628 462996971 /nfs/dbraw/zinc/99/69/71/462996971.db2.gz MXXNYLGHJZXLDA-GOSISDBHSA-N 0 3 330.476 2.282 50 30 EEEAHN C[C@H](C1CC1)N(C)CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000110705403 463662801 /nfs/dbraw/zinc/66/28/01/463662801.db2.gz KBGXCZZEGKPGQH-VQIMIIECSA-N 0 3 340.471 2.126 50 30 EEEAHN CCN1CC[C@]2(CN(Cc3ccc(C#N)cc3)CCN2C)CCC1=O ZINC000091452734 218009165 /nfs/dbraw/zinc/00/91/65/218009165.db2.gz RMNCNFVPMMNAIA-FQEVSTJZSA-N 0 3 340.471 2.077 50 30 EEEAHN COCCN1C[C@@]2(CCCN(Cc3cccc(C#N)c3)C2)CCC1=O ZINC000077452815 462987016 /nfs/dbraw/zinc/98/70/16/462987016.db2.gz SRGKPPPHDLJYPF-FQEVSTJZSA-N 0 3 341.455 2.409 50 30 EEEAHN C#CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C ZINC000036097087 463433770 /nfs/dbraw/zinc/43/37/70/463433770.db2.gz HVMUIXXWIUNQHS-KRWDZBQOSA-N 0 3 335.444 2.173 50 30 EEEAHN Cc1ccc(NC(=O)N2CCC[C@](CO)(CN(C)C)C2)cc1C#N ZINC000299783075 258091407 /nfs/dbraw/zinc/09/14/07/258091407.db2.gz UAHSOGPCMDAZJR-SFHVURJKSA-N 0 3 330.432 2.035 50 30 EEEAHN N#Cc1cccc(CN2C(=O)[C@@H]3CN(Cc4ccccc4)C[C@H]3C2=O)c1 ZINC000102048566 463383784 /nfs/dbraw/zinc/38/37/84/463383784.db2.gz BVCRNYVOOFZERN-RTBURBONSA-N 0 3 345.402 2.175 50 30 EEEAHN CCOc1ncc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc1Cl ZINC000112484336 463702834 /nfs/dbraw/zinc/70/28/34/463702834.db2.gz AAHCNHWMRGWKQQ-NSHDSACASA-N 0 3 344.758 2.490 50 30 EEEAHN CC(C)C(=N)NOC(=O)c1ccc(I)cc1 ZINC000004576883 210225134 /nfs/dbraw/zinc/22/51/34/210225134.db2.gz OUYYTPNOWNXEGD-UHFFFAOYSA-N 0 3 332.141 2.376 50 30 EEEAHN C[C@@H](C(=O)C(C#N)C(=O)NC1CCCC1)N1CCc2ccccc2C1 ZINC000101831574 463382796 /nfs/dbraw/zinc/38/27/96/463382796.db2.gz ZBZQSMAWLHGNEC-KBXCAEBGSA-N 0 3 339.439 2.201 50 30 EEEAHN CN(C)[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)C1CCCCC1 ZINC000032927470 463403691 /nfs/dbraw/zinc/40/36/91/463403691.db2.gz BITOYBIUZHABMA-KRWDZBQOSA-N 0 3 335.473 2.347 50 30 EEEAHN N#CC(C(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccccn1 ZINC000104055738 463407721 /nfs/dbraw/zinc/40/77/21/463407721.db2.gz YTDZLQHSQOHDJE-ZDUSSCGKSA-N 0 3 337.335 2.090 50 30 EEEAHN C=CCC[C@@H](O)CN(CCN1CCOCC1)Cc1ccccc1C ZINC000036104392 463433820 /nfs/dbraw/zinc/43/38/20/463433820.db2.gz POABJMJOZYWXPF-HXUWFJFHSA-N 0 3 332.488 2.456 50 30 EEEAHN CCOc1ncc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc1Cl ZINC000112484334 463702851 /nfs/dbraw/zinc/70/28/51/463702851.db2.gz AAHCNHWMRGWKQQ-LLVKDONJSA-N 0 3 344.758 2.490 50 30 EEEAHN CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2sccc2C#N)C1 ZINC000021365094 212223338 /nfs/dbraw/zinc/22/33/38/212223338.db2.gz VSUVCBGJHFJQIJ-CYBMUJFWSA-N 0 3 335.429 2.223 50 30 EEEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc2c(c1)OCO2 ZINC000012546362 462855898 /nfs/dbraw/zinc/85/58/98/462855898.db2.gz YPBXBSGFHVGPEA-UHFFFAOYSA-N 0 3 334.335 2.008 50 30 EEEAHN C=C(C)CN1CCC(NC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)CC1 ZINC000121874019 463208918 /nfs/dbraw/zinc/20/89/18/463208918.db2.gz ZPMKGRLDKAMYCX-APWZRJJASA-N 0 3 335.492 2.364 50 30 EEEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1sccc1-n1cnnn1 ZINC000123042958 463312357 /nfs/dbraw/zinc/31/23/57/463312357.db2.gz MEZVRROXARKYSN-SNVBAGLBSA-N 0 3 349.379 2.101 50 30 EEEAHN CN(C)Cc1ccc(N2CCN(c3cccc(F)c3C#N)CC2)nc1 ZINC000105794078 463465355 /nfs/dbraw/zinc/46/53/55/463465355.db2.gz ULLHMOAARXSPEN-UHFFFAOYSA-N 0 3 339.418 2.481 50 30 EEEAHN N#Cc1ccc(OCCN2CCC(c3ccnn3CCO)CC2)cc1 ZINC000058305853 463574378 /nfs/dbraw/zinc/57/43/78/463574378.db2.gz MRWPZCMFFVGQQJ-UHFFFAOYSA-N 0 3 340.427 2.005 50 30 EEEAHN C=CCS(=O)(=O)N1CC[C@H](C2CCN(Cc3cccnc3)CC2)C1 ZINC000015075062 519073986 /nfs/dbraw/zinc/07/39/86/519073986.db2.gz HZUAUPMTOJCDRW-SFHVURJKSA-N 0 3 349.500 2.131 50 30 EEEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@]3(CNC(=O)O3)CC2)s1 ZINC000828305618 800672177 /nfs/dbraw/zinc/67/21/77/800672177.db2.gz YSSWZGZCNIVVDM-GOSISDBHSA-N 0 3 348.468 2.335 50 30 EEEAHN COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000001280591 295277689 /nfs/dbraw/zinc/27/76/89/295277689.db2.gz INYYVPJSBIVGPH-QHRIQVFBSA-N 0 3 329.396 2.018 50 30 biogenic,in-vitro EEEAHN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000000237374 462550235 /nfs/dbraw/zinc/55/02/35/462550235.db2.gz KMQYZWJNPAKLOK-ABAIWWIYSA-N 0 3 346.339 2.058 50 30 EEEAHN CNC(=O)C(C#N)C(=O)CCNc1ncc(C(F)(F)F)cc1Cl ZINC000102708175 219223834 /nfs/dbraw/zinc/22/38/34/219223834.db2.gz HZVGNPFGBUPFGN-MRVPVSSYSA-N 0 3 348.712 2.011 50 30 EEEAHN N#Cc1cc2c(ccn([C@H]3CCN(Cc4ccccc4)C3)c2=O)nc1O ZINC000067743666 215202103 /nfs/dbraw/zinc/20/21/03/215202103.db2.gz ISYTULJVOQHETL-INIZCTEOSA-N 0 3 346.390 2.421 50 30 EEEAHN CCn1cc(CN2CCC([C@@H](C)N3CCOCC3)CC2)cc1C#N ZINC000072438221 216232853 /nfs/dbraw/zinc/23/28/53/216232853.db2.gz KXPYPGHXNUZYEN-MRXNPFEDSA-N 0 3 330.476 2.312 50 30 EEEAHN C[C@@H](C(=O)C(C#N)C(=O)NC1CCCC1)N1CCc2ccccc2C1 ZINC000101831585 463383230 /nfs/dbraw/zinc/38/32/30/463383230.db2.gz ZBZQSMAWLHGNEC-KSSFIOAISA-N 0 3 339.439 2.201 50 30 EEEAHN N#Cc1c(N)nc2c(c1-c1cccc3c1OC(F)(F)O3)CNCC2 ZINC000072174017 283078016 /nfs/dbraw/zinc/07/80/16/283078016.db2.gz RTBQCQFBRATXNY-UHFFFAOYSA-N 0 3 330.294 2.170 50 30 EEEAHN C=CCN1CCC=C(CN2CCC[C@H](NC(=O)c3ccco3)C2)C1 ZINC000067921550 463068257 /nfs/dbraw/zinc/06/82/57/463068257.db2.gz YOVHOARPUWWEDJ-KRWDZBQOSA-N 0 3 329.444 2.292 50 30 EEEAHN COC(=O)c1ccc(C=CC(=O)C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000102771142 463391377 /nfs/dbraw/zinc/39/13/77/463391377.db2.gz KHKUZNBXTPZGTO-XMELGKRDSA-N 0 3 349.346 2.229 50 30 EEEAHN CN1CCCC[C@@H]1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000609491460 469934031 /nfs/dbraw/zinc/93/40/31/469934031.db2.gz ZDEHPIZLMNEPPX-LJQANCHMSA-N 0 3 340.471 2.077 50 30 EEEAHN C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCC)N(C(C)C)C1 ZINC000023363275 212370767 /nfs/dbraw/zinc/37/07/67/212370767.db2.gz ZXKOHBDRLOVDEY-ROUUACIJSA-N 0 3 345.487 2.328 50 30 EEEAHN CN1CCc2nc(SCC(N)=O)c(C#N)c(-c3cccs3)c2C1 ZINC000019889286 212079749 /nfs/dbraw/zinc/07/97/49/212079749.db2.gz FOXINZYQONVFTK-UHFFFAOYSA-N 0 3 344.465 2.247 50 30 EEEAHN CN1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000095381040 218313899 /nfs/dbraw/zinc/31/38/99/218313899.db2.gz RKXOZHCBTUHPQI-SFHVURJKSA-N 0 3 326.444 2.081 50 30 EEEAHN CN1CCC(Cc2noc(-c3ccc(C#CC(C)(C)O)o3)n2)CC1 ZINC000067818264 215219294 /nfs/dbraw/zinc/21/92/94/215219294.db2.gz FNSVGOMPFLOBBS-UHFFFAOYSA-N 0 3 329.400 2.336 50 30 EEEAHN CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO ZINC000019837816 212074159 /nfs/dbraw/zinc/07/41/59/212074159.db2.gz YRTRVVOUPZVYFC-FQEVSTJZSA-N 0 3 344.499 2.086 50 30 EEEAHN [NH2+]=C(Nc1ccccc1C(F)(F)F)Nc1nc2c(c(=O)[n-]1)CCC2 ZINC000013110649 462884499 /nfs/dbraw/zinc/88/44/99/462884499.db2.gz XFKHVPWQAXWFGS-UHFFFAOYSA-N 0 3 337.305 2.336 50 30 EEEAHN CC(C)(O)C#Cc1ccc(C(=O)NC(C)(C)CN2CCCC2)cc1 ZINC000584890573 468956932 /nfs/dbraw/zinc/95/69/32/468956932.db2.gz YTKKZRROLCGYOE-UHFFFAOYSA-N 0 3 328.456 2.413 50 30 EEEAHN N#CC1(C(=O)NCCN2CCC(c3ccccc3)CC2)CCOCC1 ZINC000299801583 258104963 /nfs/dbraw/zinc/10/49/63/258104963.db2.gz PUTZRVFASQOPAS-UHFFFAOYSA-N 0 3 341.455 2.303 50 30 EEEAHN C#CCOc1cc(F)ccc1NC(=O)N1CC[C@H](N2CC=CC2)C1 ZINC000101356004 463377160 /nfs/dbraw/zinc/37/71/60/463377160.db2.gz CLJLQLWOMBOQIG-HNNXBMFYSA-N 0 3 329.375 2.316 50 30 EEEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc(OC)c1C ZINC000104055644 463408052 /nfs/dbraw/zinc/40/80/52/463408052.db2.gz AMJQDIDRMPTTPL-ZDUSSCGKSA-N 0 3 339.351 2.368 50 30 EEEAHN C=C(C)COc1ccc(C(=O)NC[C@H]2CCN(CCOC)C2)cc1 ZINC000055108714 214274870 /nfs/dbraw/zinc/27/48/70/214274870.db2.gz XRCRIQHNFQPLPH-MRXNPFEDSA-N 0 3 332.444 2.340 50 30 EEEAHN N#Cc1cnc(NCC2CCN(C[C@@H](O)c3ccccc3)CC2)cn1 ZINC000123934724 222354513 /nfs/dbraw/zinc/35/45/13/222354513.db2.gz ZSWGHBFJYUHXBE-GOSISDBHSA-N 0 3 337.427 2.206 50 30 EEEAHN N#Cc1ccc(OC[C@H](O)CN2CCCC[C@@H]2Cn2cccn2)cc1 ZINC000106843248 463541491 /nfs/dbraw/zinc/54/14/91/463541491.db2.gz SIJJJVFNOBBWPR-QZTJIDSGSA-N 0 3 340.427 2.049 50 30 EEEAHN C=CCc1ccc(OCCOCCN2CCN(CC)CC2)c(OC)c1 ZINC000020406412 519137397 /nfs/dbraw/zinc/13/73/97/519137397.db2.gz ZVRBBVYJVAVGSM-UHFFFAOYSA-N 0 3 348.487 2.457 50 30 EEEAHN N#Cc1ccccc1C(=O)N1CCN(C2CCCCC2)C[C@@H](O)C1 ZINC000097759495 219055481 /nfs/dbraw/zinc/05/54/81/219055481.db2.gz MOXPCHRVSHBCBW-QGZVFWFLSA-N 0 3 327.428 2.010 50 30 EEEAHN Cc1cc(O)ccc1-n1cc(O)c(-c2nc3ccccc3n2C)c1N ZINC000005182970 462648288 /nfs/dbraw/zinc/64/82/88/462648288.db2.gz ILGJXELDKKNWNI-UHFFFAOYSA-N 0 3 334.379 2.304 50 30 EEEAHN C=CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC ZINC000019549936 463019905 /nfs/dbraw/zinc/01/99/05/463019905.db2.gz XDAXZOJNYJHBQK-UHFFFAOYSA-N 0 3 340.851 2.335 50 30 EEEAHN C[C@H](Cc1ccc2c(c1)OCO2)c1c(C#N)c(N)nc2c1CNCC2 ZINC000072153877 216041684 /nfs/dbraw/zinc/04/16/84/216041684.db2.gz BFEQPVAMOJEVGO-LLVKDONJSA-N 0 3 336.395 2.256 50 30 EEEAHN CCSc1ncc(-c2c(C#N)c(N)nc3c2CN(CC)CC3)cn1 ZINC000072161172 258064520 /nfs/dbraw/zinc/06/45/20/258064520.db2.gz RBCSAIWGUUYYAM-UHFFFAOYSA-N 0 3 340.456 2.482 50 30 EEEAHN N#Cc1ccc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)cc1 ZINC000092036929 218107733 /nfs/dbraw/zinc/10/77/33/218107733.db2.gz ANNDUWFZMBGOOC-UHFFFAOYSA-N 0 3 341.455 2.145 50 30 EEEAHN Cc1ccc(-n2cc(O)c(-c3nc4ccccc4n3C)c2N)cc1O ZINC000005182972 462648038 /nfs/dbraw/zinc/64/80/38/462648038.db2.gz CQCTYPUVMPWCEJ-UHFFFAOYSA-N 0 3 334.379 2.304 50 30 EEEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cccc2c1OCC(=O)N2 ZINC000103796101 463405851 /nfs/dbraw/zinc/40/58/51/463405851.db2.gz GOPRDVWBWMOQHP-GFCCVEGCSA-N 0 3 346.346 2.394 50 30 EEEAHN CN(C(=O)CN1CCC(c2ccn[nH]2)CC1)C1(C#N)CCCCC1 ZINC000058227073 463556637 /nfs/dbraw/zinc/55/66/37/463556637.db2.gz GYYVFFDSBGDPDX-UHFFFAOYSA-N 0 3 329.448 2.274 50 30 EEEAHN CCN1CC[C@@]2(CN(Cc3ccc(C#N)cc3)CCN2C)CCC1=O ZINC000091452735 218009012 /nfs/dbraw/zinc/00/90/12/218009012.db2.gz RMNCNFVPMMNAIA-HXUWFJFHSA-N 0 3 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C=C(C)CN(C)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012003277 211280394 /nfs/dbraw/zinc/28/03/94/211280394.db2.gz AEEHVLDWDUDUFK-SFHVURJKSA-N 0 3 338.398 2.326 50 30 EEEAHN Cc1ccc(NC(=O)N2CCC[C@@](CO)(CN(C)C)C2)cc1C#N ZINC000299783058 258091420 /nfs/dbraw/zinc/09/14/20/258091420.db2.gz UAHSOGPCMDAZJR-GOSISDBHSA-N 0 3 330.432 2.035 50 30 EEEAHN C=CCN1CC[C@H](N2CCN(Cc3ccccc3)CC2)CCC1=O ZINC000020780988 1229613506 /nfs/dbraw/zinc/61/35/06/1229613506.db2.gz IAKFLKTVDAVTQZ-LJQANCHMSA-N 0 3 327.472 2.371 50 30 EEEAHN C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000003869271 462625431 /nfs/dbraw/zinc/62/54/31/462625431.db2.gz BSRUJCFCZKMFMB-LGWHJFRWSA-N 0 3 340.423 2.288 50 30 in-vitro EEEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1ccn(-c2cccc(F)c2)n1 ZINC000103717383 463405875 /nfs/dbraw/zinc/40/58/75/463405875.db2.gz LHMUNEAAOUIBGO-AWEZNQCLSA-N 0 3 349.325 2.368 50 30 EEEAHN CN(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426370266 535976173 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COCCN1C[C@]2(CCCN(Cc3ccc(C#N)cc3)C2)CCC1=O ZINC000077553686 463005573 /nfs/dbraw/zinc/00/55/73/463005573.db2.gz ZMSQHINTTKEKFG-HXUWFJFHSA-N 0 3 341.455 2.409 50 30 EEEAHN N#Cc1ccc(N2CCN(CC3CCCCC3)[C@@H](CCO)C2)nc1 ZINC000106945393 463554462 /nfs/dbraw/zinc/55/44/62/463554462.db2.gz HOZMHWXOUWYMBJ-SFHVURJKSA-N 0 3 328.460 2.407 50 30 EEEAHN COCCN1C[C@H](CN2CCC(C#N)(c3ccccc3)CC2)CC1=O ZINC000299780937 465885509 /nfs/dbraw/zinc/88/55/09/465885509.db2.gz BHKWILSKNCMCNF-KRWDZBQOSA-N 0 3 341.455 2.039 50 30 EEEAHN CN(C)Cc1nnc([C@H]2CCCN(Cc3ccc(C#N)cc3)C2)n1C ZINC000072462936 216245951 /nfs/dbraw/zinc/24/59/51/216245951.db2.gz ZGHDYAAUPHXDSR-KRWDZBQOSA-N 0 3 338.459 2.128 50 30 EEEAHN C=CCN1C[C@@H](C(=O)Nc2ccccc2CN2CCCC2)CC1=O ZINC000952961031 796077081 /nfs/dbraw/zinc/07/70/81/796077081.db2.gz AKIJICYHHJNUTO-INIZCTEOSA-N 0 3 327.428 2.255 50 30 EEEAHN CC(C)N1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC001506406118 1114597814 /nfs/dbraw/zinc/59/78/14/1114597814.db2.gz ZFJLETLCGDAOAK-UHFFFAOYSA-N 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Cc1ccc(CN2CCC(CNC(=O)c3cc(C#N)c[nH]3)CC2)o1 ZINC000299797198 258100954 /nfs/dbraw/zinc/10/09/54/258100954.db2.gz PUIVYEFXUUBQKH-UHFFFAOYSA-N 0 3 326.400 2.430 50 30 EEEAHN COc1ccc(CN(C)C[C@H](O)COc2ccc(C#N)cc2)cc1 ZINC000007015363 462715961 /nfs/dbraw/zinc/71/59/61/462715961.db2.gz FUQIRSQYQJKZCS-KRWDZBQOSA-N 0 3 326.396 2.439 50 30 EEEAHN CN1CCCCC[C@@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000095381039 218313711 /nfs/dbraw/zinc/31/37/11/218313711.db2.gz RKXOZHCBTUHPQI-GOSISDBHSA-N 0 3 326.444 2.081 50 30 EEEAHN COc1ccc(OC)c(CNCCCCCc2[nH]nc(N)c2C#N)c1 ZINC000008725298 210992667 /nfs/dbraw/zinc/99/26/67/210992667.db2.gz IPKVAWAXDRCRAE-UHFFFAOYSA-N 0 3 343.431 2.383 50 30 EEEAHN CC(C)Cc1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000004769663 277513461 /nfs/dbraw/zinc/51/34/61/277513461.db2.gz IDLYNSHPKMAMNG-UHFFFAOYSA-N 0 3 328.460 2.413 50 30 EEEAHN CS(=O)(=O)O[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000066323534 278115117 /nfs/dbraw/zinc/11/51/17/278115117.db2.gz NDPXFTKKMLHXBB-INIZCTEOSA-N 0 3 339.457 2.176 50 30 EEEAHN N#Cc1cccc(CN2CC[C@H](CNC(=O)c3ccc(C#N)nc3)C2)c1 ZINC000067641664 463030306 /nfs/dbraw/zinc/03/03/06/463030306.db2.gz UTOVIRLFOKLOSN-QGZVFWFLSA-N 0 3 345.406 2.077 50 30 EEEAHN N#CC(C(=O)Nc1ccccn1)C(=O)C1=NO[C@H](c2ccccc2)C1 ZINC000104055537 463407993 /nfs/dbraw/zinc/40/79/93/463407993.db2.gz CEQIFSRTPJYEOJ-HIFRSBDPSA-N 0 3 334.335 2.247 50 30 EEEAHN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cn(CCN2CCCCC2)nn1 ZINC000011842601 519107337 /nfs/dbraw/zinc/10/73/37/519107337.db2.gz WNDMYARIUOBJRH-IAGOWNOFSA-N 0 3 343.475 2.499 50 30 EEEAHN COc1cc2c(cc1OC)[C@@]13C[C@H](OC)C=C[C@@]14O[C@H]4CN3CCC2 ZINC000015217671 560229402 /nfs/dbraw/zinc/22/94/02/560229402.db2.gz JCKPCZAYDZJZIL-DPZWOIPNSA-N 0 3 343.423 2.273 50 30 biogenic,in-vitro EEEAHN Cc1ccc(O)c(-n2cc(O)c(-c3nc4ccccc4n3C)c2N)c1 ZINC000049609751 214022948 /nfs/dbraw/zinc/02/29/48/214022948.db2.gz HYEODOBOQLFOCS-UHFFFAOYSA-N 0 3 334.379 2.304 50 30 EEEAHN CCOCCN1CCC=C([C@@H](C)NC(=O)c2cccc(C#N)c2)C1 ZINC000067851008 215231930 /nfs/dbraw/zinc/23/19/30/215231930.db2.gz UXPAFKOBKMMDRV-OAHLLOKOSA-N 0 3 327.428 2.345 50 30 EEEAHN C=C(C)CN(C)C[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000012204524 211319812 /nfs/dbraw/zinc/31/98/12/211319812.db2.gz GPDBXXSTSCKSBX-SFHVURJKSA-N 0 3 338.398 2.326 50 30 EEEAHN CC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1 ZINC000097551483 219035069 /nfs/dbraw/zinc/03/50/69/219035069.db2.gz SGLLHKAHFPWYNN-LJQANCHMSA-N 0 3 341.455 2.001 50 30 EEEAHN Cc1cccc(NC[C@@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)n1 ZINC000065590134 462804169 /nfs/dbraw/zinc/80/41/69/462804169.db2.gz VNGHGFPNFZUZBI-INIZCTEOSA-N 0 3 341.459 2.076 50 30 EEEAHN C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000014684856 462930420 /nfs/dbraw/zinc/93/04/20/462930420.db2.gz BSRUJCFCZKMFMB-XVVDYKMHSA-N 0 3 340.423 2.288 50 30 in-vitro EEEAHN CCOc1cc(C#N)ccc1OCC(=O)Nc1cnccc1N(C)C ZINC000032936678 463403161 /nfs/dbraw/zinc/40/31/61/463403161.db2.gz BTEHASTVSYQOEU-UHFFFAOYSA-N 0 3 340.383 2.435 50 30 EEEAHN CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1CCO ZINC000106898745 463547107 /nfs/dbraw/zinc/54/71/07/463547107.db2.gz YRTRVVOUPZVYFC-HXUWFJFHSA-N 0 3 344.499 2.086 50 30 EEEAHN CCc1ccc([C@@H](CNC(=O)C2(C#N)CCOCC2)N(C)C)cc1 ZINC000109138725 529707931 /nfs/dbraw/zinc/70/79/31/529707931.db2.gz GNNXDHTVDVVONF-QGZVFWFLSA-N 0 3 329.444 2.288 50 30 EEEAHN C[C@@H]1CC[C@H](C)N1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000108376143 463601459 /nfs/dbraw/zinc/60/14/59/463601459.db2.gz VTLLHTXVLHZVGK-OWCLPIDISA-N 0 3 346.500 2.330 50 30 EEEAHN CCOCCN1CCC=C([C@H](C)NC(=O)c2cccc(C#N)c2)C1 ZINC000067851010 215232183 /nfs/dbraw/zinc/23/21/83/215232183.db2.gz UXPAFKOBKMMDRV-HNNXBMFYSA-N 0 3 327.428 2.345 50 30 EEEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc(OC)c1C ZINC000104055639 463408202 /nfs/dbraw/zinc/40/82/02/463408202.db2.gz AMJQDIDRMPTTPL-CYBMUJFWSA-N 0 3 339.351 2.368 50 30 EEEAHN C=CCN1CC[C@@H](N2CCN(Cc3ccccc3)CC2)CCC1=O ZINC000020780986 1229613079 /nfs/dbraw/zinc/61/30/79/1229613079.db2.gz IAKFLKTVDAVTQZ-IBGZPJMESA-N 0 3 327.472 2.371 50 30 EEEAHN COC(=O)c1ccc(C(=O)NCC#CCN2CCCCCC2)cc1 ZINC000085470567 462550512 /nfs/dbraw/zinc/55/05/12/462550512.db2.gz YEJGDRXHVHCKQI-UHFFFAOYSA-N 0 3 328.412 2.082 50 30 EEEAHN C=CCn1c(SCCNCCO)nnc1-c1ccc(Cl)cc1 ZINC000002638946 462597722 /nfs/dbraw/zinc/59/77/22/462597722.db2.gz TYSMCJUXNYPNOV-UHFFFAOYSA-N 0 3 338.864 2.459 50 30 EEEAHN C=CCN1CC[C@]2(CN(Cc3ccc(C)o3)CCN2C)CCC1=O ZINC000091288948 462870419 /nfs/dbraw/zinc/87/04/19/462870419.db2.gz ZEXBHEBLZFWKPD-IBGZPJMESA-N 0 3 331.460 2.273 50 30 EEEAHN N#CC(C(=O)Nc1ccccn1)C(=O)C1=NO[C@H](c2ccccc2)C1 ZINC000104055547 463408586 /nfs/dbraw/zinc/40/85/86/463408586.db2.gz CEQIFSRTPJYEOJ-ZFWWWQNUSA-N 0 3 334.335 2.247 50 30 EEEAHN CN(C)C[C@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1 ZINC000095500229 463095191 /nfs/dbraw/zinc/09/51/91/463095191.db2.gz RAQXDQQUTQSBLA-KRWDZBQOSA-N 0 3 331.460 2.114 50 30 EEEAHN CNC(=O)C(C#N)C(=O)CCCc1ccc(Br)s1 ZINC000102700102 463390159 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