smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NCc1cc(F)c(C#N)c(F)c1)[C@H]1CCCO1 ZINC000685943447 539306755 /nfs/dbraw/zinc/30/67/55/539306755.db2.gz PPCKEBYKUOSGNP-LKFCYVNXSA-N 0 3 266.291 2.494 50 30 CEEAHN O=CC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000054238931 343586822 /nfs/dbraw/zinc/58/68/22/343586822.db2.gz LLLXWPQJPJVDFV-UHFFFAOYSA-N 0 3 262.309 2.048 50 30 CEEAHN CCC[C@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])CCN1 ZINC000585139257 345007666 /nfs/dbraw/zinc/00/76/66/345007666.db2.gz HQNTWFAWJFVMRY-LBPRGKRZSA-N 0 3 274.324 2.045 50 30 CEEAHN N#Cc1cccc(NC(=O)N2CCCN(C3CC3)CC2)c1 ZINC000057988037 362603711 /nfs/dbraw/zinc/60/37/11/362603711.db2.gz ZYLQSVYEDQUNKJ-UHFFFAOYSA-N 0 3 284.363 2.260 50 30 CEEAHN COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1 ZINC000004223027 361306406 /nfs/dbraw/zinc/30/64/06/361306406.db2.gz ACOPSVRRGZARKA-UHFFFAOYSA-N 0 3 286.335 2.195 50 30 CEEAHN CC#CC(=O)N1CCC[C@H](N(C)Cc2ccccc2)C1 ZINC000012297768 361377015 /nfs/dbraw/zinc/37/70/15/361377015.db2.gz NFZKPDKLOYJVPP-INIZCTEOSA-N 0 3 270.376 2.133 50 30 CEEAHN CCN(Cc1ccc(C#N)cc1OC)C(C)(C)CO ZINC000097096414 364447794 /nfs/dbraw/zinc/44/77/94/364447794.db2.gz USBNWFGJTPVUTR-UHFFFAOYSA-N 0 3 262.353 2.160 50 30 CEEAHN C#CCN(CCc1nnc(N)s1)[C@H]1CCc2ccccc21 ZINC000097373522 364493838 /nfs/dbraw/zinc/49/38/38/364493838.db2.gz JBMKCKMADIPBMR-AWEZNQCLSA-N 0 3 298.415 2.286 50 30 CEEAHN C=CCNC(=O)CCN1CCC(C#N)(c2ccccc2)CC1 ZINC000252486673 371444225 /nfs/dbraw/zinc/44/42/25/371444225.db2.gz HOHYUVIBXFUCHV-UHFFFAOYSA-N 0 3 297.402 2.236 50 30 CEEAHN C(=NNC1=Cn2c3ccccc3nc2NN1)c1ccccc1 ZINC000252623071 371459385 /nfs/dbraw/zinc/45/93/85/371459385.db2.gz OJLWIYQXNBLKPI-UHFFFAOYSA-N 0 3 290.330 2.346 50 30 CEEAHN CC[C@H](C)C(=O)C(C#N)C(=O)NCCc1ccccc1 ZINC000102810494 400255806 /nfs/dbraw/zinc/25/58/06/400255806.db2.gz YNLDKCMSLIUWQU-GXTWGEPZSA-N 0 3 272.348 2.100 50 30 CEEAHN COCCCC(=O)C(C#N)c1nc2ccccc2o1 ZINC000054736240 523086604 /nfs/dbraw/zinc/08/66/04/523086604.db2.gz IPTQOGGYMJGSBO-JTQLQIEISA-N 0 3 258.277 2.431 50 30 CEEAHN CCOc1cc(/C=C2\C(=O)c3ncnn3C2C)ccc1O ZINC000864086036 646893323 /nfs/dbraw/zinc/89/33/23/646893323.db2.gz AHQZGWLMLXYYGH-NJQKBMNKSA-N 0 3 285.303 2.223 50 30 CEEAHN CN(C)CCNc1oc(-c2ccccc2)nc1C#N ZINC000032675041 361750551 /nfs/dbraw/zinc/75/05/51/361750551.db2.gz KZCGLIXKKICLID-UHFFFAOYSA-N 0 3 256.309 2.187 50 30 CEEAHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccc(F)c1 ZINC000008300009 343362390 /nfs/dbraw/zinc/36/23/90/343362390.db2.gz KNPFQVHPYVIOCE-HEHGZKQESA-N 0 3 288.366 2.452 50 30 biogenic,in-vitro CEEAHN C=C(C)CN1CCC(N[C@@H](C)c2ccnc(C)n2)CC1 ZINC000170615985 344486841 /nfs/dbraw/zinc/48/68/41/344486841.db2.gz SRSCTRMKUUNPQF-ZDUSSCGKSA-N 0 3 274.412 2.476 50 30 CEEAHN C=C(C)CN1CCC[C@H](C(=O)Nc2nccs2)C1 ZINC000058340942 362622984 /nfs/dbraw/zinc/62/29/84/362622984.db2.gz YLTIJUDTRKPNNM-NSHDSACASA-N 0 3 265.382 2.370 50 30 CEEAHN C=C(C)CN1CCN(C[C@H](O)c2ccccc2)[C@@H](C)C1 ZINC000069739248 362995965 /nfs/dbraw/zinc/99/59/65/362995965.db2.gz PWAWAEZYVHJJMG-RDJZCZTQSA-N 0 3 274.408 2.302 50 30 CEEAHN CN(CCN1CCCC1)C(=O)Nc1cccc(C#N)c1 ZINC000071185203 363108969 /nfs/dbraw/zinc/10/89/69/363108969.db2.gz CXFNDKBJELRPHP-UHFFFAOYSA-N 0 3 272.352 2.118 50 30 CEEAHN CS[C@H]1CN(c2nc(C)cc(C)c2C#N)C[C@H]1N(C)C ZINC000271669247 191269923 /nfs/dbraw/zinc/26/99/23/191269923.db2.gz WSGNBUGIDBHSRD-KGLIPLIRSA-N 0 3 290.436 2.052 50 30 CEEAHN CN1CCC(=NOC(=O)c2ccc(F)cc2)CC1 ZINC000000262167 361152887 /nfs/dbraw/zinc/15/28/87/361152887.db2.gz HOUCSVOBFRHKAZ-UHFFFAOYSA-N 0 3 250.273 2.064 50 30 CEEAHN CC(C)[C@H](NCC(=O)NCCC#N)c1ccc(F)cc1 ZINC000027369497 361653276 /nfs/dbraw/zinc/65/32/76/361653276.db2.gz QDOGRWUEPLQAKZ-HNNXBMFYSA-N 0 3 277.343 2.142 50 30 CEEAHN N#Cc1cccc(CN2CCCO[C@@H](CN3CCCC3)C2)c1 ZINC000216509238 370188692 /nfs/dbraw/zinc/18/86/92/370188692.db2.gz MNOOVTWLKMJGHM-SFHVURJKSA-N 0 3 299.418 2.245 50 30 CEEAHN C=CCOC[C@H](O)CN(Cc1ccc(C)o1)CC1CC1 ZINC000036098034 394494886 /nfs/dbraw/zinc/49/48/86/394494886.db2.gz IZHSFERCBXEBGC-OAHLLOKOSA-N 0 3 279.380 2.364 50 30 CEEAHN C=CCN(CC=C)C[C@H](O)COCc1ccc(OC)cc1 ZINC000065564843 394575342 /nfs/dbraw/zinc/57/53/42/394575342.db2.gz KVDRLUFEYNIJIP-INIZCTEOSA-N 0 3 291.391 2.247 50 30 CEEAHN Cc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)cc1C ZINC000072169437 394591312 /nfs/dbraw/zinc/59/13/12/394591312.db2.gz PCCIKTFOXMMAEM-UHFFFAOYSA-N 0 3 278.359 2.465 50 30 CEEAHN N#Cc1cccc(OCCN2CCC[C@@H]2Cn2cccn2)c1 ZINC000071875712 176285614 /nfs/dbraw/zinc/28/56/14/176285614.db2.gz VKIAVMKJVPUTLN-MRXNPFEDSA-N 0 3 296.374 2.298 50 30 CEEAHN N#Cc1cc(CN2CCC[C@@H]2CCCO)ccc1F ZINC000095965452 185045282 /nfs/dbraw/zinc/04/52/82/185045282.db2.gz FPYXMUPMIJCKAD-CQSZACIVSA-N 0 3 262.328 2.434 50 30 CEEAHN C=CCOC[C@H](O)CN(CCOC)Cc1cccc(C)c1 ZINC000036100474 361828273 /nfs/dbraw/zinc/82/82/73/361828273.db2.gz PCFXSKOIRYOQMP-QGZVFWFLSA-N 0 3 293.407 2.007 50 30 CEEAHN N#Cc1cccc(CN2CCC[C@H](C(=O)NCC3CC3)C2)c1 ZINC000047979991 362237142 /nfs/dbraw/zinc/23/71/42/362237142.db2.gz IWRWFMSSCZEUDG-KRWDZBQOSA-N 0 3 297.402 2.296 50 30 CEEAHN Cc1[nH]c(CN2C[C@H]3CCC[C@@H](C2)N(C)C3)cc1C#N ZINC000670470833 540428285 /nfs/dbraw/zinc/42/82/85/540428285.db2.gz PYXREVDHVPUXNF-BBRMVZONSA-N 0 3 272.396 2.111 50 30 CEEAHN CN(C)CCN(Cc1ccco1)c1ncccc1C#N ZINC000095413857 364365314 /nfs/dbraw/zinc/36/53/14/364365314.db2.gz ABUNAHBZBPDZCI-UHFFFAOYSA-N 0 3 270.336 2.114 50 30 CEEAHN CNC(=O)C(C#N)C(=O)C[C@@H](c1ccccc1)C(F)(F)F ZINC000102766100 364608048 /nfs/dbraw/zinc/60/80/48/364608048.db2.gz QOIBTGHHHBATPB-MNOVXSKESA-N 0 3 298.264 2.177 50 30 CEEAHN N#Cc1csc(CN2CCC[C@H]2Cn2ccnc2)c1 ZINC000188407809 369351687 /nfs/dbraw/zinc/35/16/87/369351687.db2.gz HZXMHPFWHJDTOG-ZDUSSCGKSA-N 0 3 272.377 2.481 50 30 CEEAHN CN(C)C=Nc1cc(Cl)ccc1N1CCOCC1 ZINC000254615483 371537538 /nfs/dbraw/zinc/53/75/38/371537538.db2.gz DGCQPSKYYRJSOO-UHFFFAOYSA-N 0 3 267.760 2.398 50 30 CEEAHN CS[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H]1N(C)C ZINC000270679726 372898298 /nfs/dbraw/zinc/89/82/98/372898298.db2.gz ULWFXFSQWAJGCS-LSDHHAIUSA-N 0 3 293.411 2.175 50 30 CEEAHN C=CCOC[C@@H](O)CN(CCC)Cc1ccc(C)o1 ZINC000036097900 394494527 /nfs/dbraw/zinc/49/45/27/394494527.db2.gz VTNYPZJSBTWHQM-AWEZNQCLSA-N 0 3 267.369 2.364 50 30 CEEAHN N#Cc1cccc(CN[C@@H]2CCCN(c3ncccn3)C2)c1 ZINC000042797483 394504561 /nfs/dbraw/zinc/50/45/61/394504561.db2.gz QOXNIXWXDPMYNZ-MRXNPFEDSA-N 0 3 293.374 2.107 50 30 CEEAHN C=CCN1CCC(NC(=O)Cc2ccc(F)cc2)CC1 ZINC000096182348 394676561 /nfs/dbraw/zinc/67/65/61/394676561.db2.gz LIGMCMRUYIKRFE-UHFFFAOYSA-N 0 3 276.355 2.135 50 30 CEEAHN C=C(C)C[C@@H](C)C(=O)N[C@]1(C)CN2CCC1CC2 ZINC000585126742 813691664 /nfs/dbraw/zinc/69/16/64/813691664.db2.gz HGTHBHFYNRQEQF-IUODEOHRSA-N 0 3 250.386 2.189 50 30 CEEAHN C[C@H](NCc1cc(F)c(C#N)c(F)c1)[C@@H]1CCCO1 ZINC000685943455 539306706 /nfs/dbraw/zinc/30/67/06/539306706.db2.gz PPCKEBYKUOSGNP-XPTSAGLGSA-N 0 3 266.291 2.494 50 30 CEEAHN CS[C@@H]1CCC[C@H]1N(C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000110642484 344269353 /nfs/dbraw/zinc/26/93/53/344269353.db2.gz MWNKWMVCJRBUBM-UMVBOHGHSA-N 0 3 295.452 2.011 50 30 CEEAHN CCN(CC)CC#CCOc1c(OC)cccc1OC ZINC000058159026 362609000 /nfs/dbraw/zinc/60/90/00/362609000.db2.gz BMMBZLMQYYOEAG-UHFFFAOYSA-N 0 3 277.364 2.428 50 30 CEEAHN CN(C)C[C@@H]1CCCCN1C(=O)c1cccc(C#N)c1 ZINC000066948648 362894827 /nfs/dbraw/zinc/89/48/27/362894827.db2.gz XSSYTITTWHJWCZ-HNNXBMFYSA-N 0 3 271.364 2.115 50 30 CEEAHN N#Cc1cccc(CNCCC(=O)NCc2ccccc2)c1 ZINC000069779596 363000736 /nfs/dbraw/zinc/00/07/36/363000736.db2.gz AYNJHKAVIDZBKH-UHFFFAOYSA-N 0 3 293.370 2.354 50 30 CEEAHN N#Cc1ccccc1CN1CCC[C@H](CN2CCOCC2)C1 ZINC000069856026 363008556 /nfs/dbraw/zinc/00/85/56/363008556.db2.gz PXQTWJCMFKARLY-MRXNPFEDSA-N 0 3 299.418 2.102 50 30 CEEAHN N#Cc1ccnc(N2CC[C@@H](N3CCCCC3)C2)c1 ZINC000110258953 283223501 /nfs/dbraw/zinc/22/35/01/283223501.db2.gz BSIZQOCENFZQHI-CQSZACIVSA-N 0 3 256.353 2.018 50 30 CEEAHN NC(=O)[C@@H]1CCCC[C@H]1NCC#Cc1ccc(Cl)cc1 ZINC000131121598 283317307 /nfs/dbraw/zinc/31/73/07/283317307.db2.gz UZLGFTDAZJKUTD-HUUCEWRRSA-N 0 3 290.794 2.325 50 30 CEEAHN CC(C)[C@@H](NCC(=O)NCCC#N)c1ccc(F)cc1 ZINC000027369493 361651589 /nfs/dbraw/zinc/65/15/89/361651589.db2.gz QDOGRWUEPLQAKZ-OAHLLOKOSA-N 0 3 277.343 2.142 50 30 CEEAHN C=CCN1CCC(NC(=O)c2sccc2C)CC1 ZINC000096182329 256794579 /nfs/dbraw/zinc/79/45/79/256794579.db2.gz MIRPHHMEOOTPCW-UHFFFAOYSA-N 0 3 264.394 2.437 50 30 CEEAHN C=CC[C@@H](NCCN1CCOCC1)c1ccccc1F ZINC000020130060 171018924 /nfs/dbraw/zinc/01/89/24/171018924.db2.gz PDLAZXVFHYCZQZ-MRXNPFEDSA-N 0 3 278.371 2.365 50 30 CEEAHN N#Cc1cccc(CN2CCC[C@@H]2Cn2cccn2)c1 ZINC000071875454 176284917 /nfs/dbraw/zinc/28/49/17/176284917.db2.gz QODMQIGEZMRFSF-MRXNPFEDSA-N 0 3 266.348 2.419 50 30 CEEAHN CCCc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)o1 ZINC000072164468 176331244 /nfs/dbraw/zinc/33/12/44/176331244.db2.gz KCJRRYVSXGYFST-UHFFFAOYSA-N 0 3 282.347 2.394 50 30 CEEAHN CC(C)OCCN1CCC(Nc2ccnc(C#N)c2)CC1 ZINC000283953681 263084928 /nfs/dbraw/zinc/08/49/28/263084928.db2.gz YKUMGZCMLWCMLT-UHFFFAOYSA-N 0 3 288.395 2.255 50 30 CEEAHN N#Cc1cccc(CN2CCC3(CC2)C[C@@H](O)CCO3)c1 ZINC000257195054 628144966 /nfs/dbraw/zinc/14/49/66/628144966.db2.gz VGZWKMRXWUCUHK-INIZCTEOSA-N 0 3 286.375 2.064 50 30 CEEAHN N#Cc1cccc(CN2CCC[C@H]2Cn2ccnc2)c1 ZINC000095964205 185044665 /nfs/dbraw/zinc/04/46/65/185044665.db2.gz PEDGPDQQZHBDDZ-INIZCTEOSA-N 0 3 266.348 2.419 50 30 CEEAHN N#Cc1cccc(CNC[C@H](O)c2ccccc2)c1 ZINC000035116796 361816033 /nfs/dbraw/zinc/81/60/33/361816033.db2.gz PUHGBITWVFKTNJ-INIZCTEOSA-N 0 3 252.317 2.381 50 30 CEEAHN CN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCCCO1 ZINC000049613692 362372501 /nfs/dbraw/zinc/37/25/01/362372501.db2.gz CBCSVFULXJVKOV-GOSISDBHSA-N 0 3 287.403 2.421 50 30 CEEAHN CC(C)(C)[C@H](NC/C=C/c1ccc(C#N)cc1)C(N)=O ZINC000170603138 344485667 /nfs/dbraw/zinc/48/56/67/344485667.db2.gz ZGSUEGQNTKXCMH-ISZGNANSSA-N 0 3 271.364 2.061 50 30 CEEAHN CN1C[C@H]2CC[C@H](CN2C(=O)Nc2cccc(C#N)c2)C1 ZINC000091907265 180283838 /nfs/dbraw/zinc/28/38/38/180283838.db2.gz OHKCIVJKAYLLGB-DZGCQCFKSA-N 0 3 284.363 2.116 50 30 CEEAHN Cc1nc(C)n(C[C@H]2CCCCN2CCCC#N)n1 ZINC000070020960 363021926 /nfs/dbraw/zinc/02/19/26/363021926.db2.gz RHUFWOGHZXQZHD-CQSZACIVSA-N 0 3 261.373 2.053 50 30 CEEAHN CC#CCOc1ccc(CNC[C@@H]2CCCO2)cc1OC ZINC000299764760 200863309 /nfs/dbraw/zinc/86/33/09/200863309.db2.gz KYROCHQTTGDZAY-HNNXBMFYSA-N 0 3 289.375 2.366 50 30 CEEAHN COC(=O)C(C#N)C[C@@H]1NC(C)=Cc2ccccc21 ZINC000005485340 361333192 /nfs/dbraw/zinc/33/31/92/361333192.db2.gz WUTAGBNFYFJZOB-OCCSQVGLSA-N 0 3 256.305 2.395 50 30 CEEAHN CC(C)n1ncnc1CNC(=O)[C@H](C1CC1)N1CCCC1 ZINC000328795285 376899331 /nfs/dbraw/zinc/89/93/31/376899331.db2.gz TYQUUOOXPUIZBP-AWEZNQCLSA-N 0 3 291.399 2.190 50 30 CEEAHN COc1ccccc1[C@H](O)CNCc1ccc(C#N)cc1 ZINC000058264077 175614567 /nfs/dbraw/zinc/61/45/67/175614567.db2.gz RPGQMIDXSOFWTK-MRXNPFEDSA-N 0 3 282.343 2.390 50 30 CEEAHN N#Cc1ccc(CNCc2cccc(CO)c2)cc1 ZINC000078553963 177353798 /nfs/dbraw/zinc/35/37/98/177353798.db2.gz ZQJGJSZHBGQDFG-UHFFFAOYSA-N 0 3 252.317 2.340 50 30 CEEAHN C#CCOC1CCN(C[C@H](O)c2cc(C)ccc2C)CC1 ZINC000096441421 527061292 /nfs/dbraw/zinc/06/12/92/527061292.db2.gz CUQKLRVGJGVNFM-SFHVURJKSA-N 0 3 287.403 2.451 50 30 CEEAHN C=C(C)CN1CCC(N[C@H](C)c2ccnc(C)n2)CC1 ZINC000170615984 344487033 /nfs/dbraw/zinc/48/70/33/344487033.db2.gz SRSCTRMKUUNPQF-CYBMUJFWSA-N 0 3 274.412 2.476 50 30 CEEAHN CN(C)[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000057881356 362600707 /nfs/dbraw/zinc/60/07/07/362600707.db2.gz UGPDBXHSDMHTKG-AWEZNQCLSA-N 0 3 272.352 2.116 50 30 CEEAHN CS[C@H]1CN(Cc2ccc(C)c(C#N)c2)C[C@@H]1N(C)C ZINC000599337724 346501765 /nfs/dbraw/zinc/50/17/65/346501765.db2.gz GWWBHWVHTVMCRA-HOTGVXAUSA-N 0 3 289.448 2.344 50 30 CEEAHN C[C@@H](NCc1cccc(C#N)c1)[C@H](C)n1cccn1 ZINC000069372101 362962710 /nfs/dbraw/zinc/96/27/10/362962710.db2.gz KZZSZILPBQBAAQ-OLZOCXBDSA-N 0 3 254.337 2.494 50 30 CEEAHN 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