smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NCC(C1CC1)C1CC1)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000095406721 185355985 /nfs/dbraw/zinc/35/59/85/185355985.db2.gz CSAIUYVEVURYQH-CYBMUJFWSA-N 2 0 304.482 2.072 50 30 DEEARP C[NH+]=C(NCC(C1CC1)C1CC1)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000095406720 185356025 /nfs/dbraw/zinc/35/60/25/185356025.db2.gz CSAIUYVEVURYQH-ZDUSSCGKSA-N 2 0 304.482 2.072 50 30 DEEARP CC[NH+](CC)CC#CCC(CC#CC[NH+](CC)CC)C(=O)OC ZINC000003669582 181044364 /nfs/dbraw/zinc/04/43/64/181044364.db2.gz WKRMXOVEWFMFGS-UHFFFAOYSA-N 2 0 320.477 2.246 50 30 DEEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(C#N)cc2F)CC1 ZINC000069973956 402253634 /nfs/dbraw/zinc/25/36/34/402253634.db2.gz UVTNZDBDXJMNCC-AWEZNQCLSA-N 2 0 319.424 2.222 50 30 DEEARP CCOCCCNC(=[NH2+])NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000071847208 402287601 /nfs/dbraw/zinc/28/76/01/402287601.db2.gz OUYYYNMSKDHYGF-QGZVFWFLSA-N 2 0 318.465 2.154 50 30 DEEARP C=CC[NH2+]Cc1ccc(OC[C@H](O)C[NH+](CC)CC)c(OC)c1 ZINC000015065170 518952211 /nfs/dbraw/zinc/95/22/11/518952211.db2.gz AMQGOYZBRLODEH-MRXNPFEDSA-N 2 0 322.449 2.052 50 30 DEEARP C[NH+]1CCN(C[C@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000216374172 402288633 /nfs/dbraw/zinc/28/86/33/402288633.db2.gz YDTJYBBGXFBDFI-LJQANCHMSA-N 2 0 312.461 2.018 50 30 DEEARP C[NH+]1CCC(C[NH+]2CCN([C@H](C#N)c3ccccc3)CC2)CC1 ZINC000788492152 643616137 /nfs/dbraw/zinc/61/61/37/643616137.db2.gz ASETYVHUMJVISE-LJQANCHMSA-N 2 0 312.461 2.211 50 30 DEEARP C=CC[N@@H+]1CCC[C@H]1C(=O)NCCCC[NH+]1CCCCCC1 ZINC000820478090 1090548152 /nfs/dbraw/zinc/54/81/52/1090548152.db2.gz XHGJEGMNFRHXOP-KRWDZBQOSA-N 2 0 307.482 2.409 50 30 DEEARP COC[C@@H]1C[N@H+](C)CC12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000169789832 355983682 /nfs/dbraw/zinc/98/36/82/355983682.db2.gz MWAQQPIPGDAELG-SFHVURJKSA-N 2 0 313.445 2.348 50 30 DEEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(C#N)cc2)CC1 ZINC000069658687 402237161 /nfs/dbraw/zinc/23/71/61/402237161.db2.gz FLBCONPXXMXMNI-OAHLLOKOSA-N 2 0 301.434 2.083 50 30 DEEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(C#N)cc2)CC1 ZINC000069658684 402237213 /nfs/dbraw/zinc/23/72/13/402237213.db2.gz FLBCONPXXMXMNI-HNNXBMFYSA-N 2 0 301.434 2.083 50 30 DEEARP C#CC[N@H+](C)CCCNC1CC[NH+](CCc2ccccc2)CC1 ZINC000295127370 403767957 /nfs/dbraw/zinc/76/79/57/403767957.db2.gz ZMYFEUOWINLUES-UHFFFAOYSA-N 2 0 313.489 2.238 50 30 DEEARP CN(C)C(=[NH+]CC1CC[NH+](Cc2ccccc2)CC1)N(C)C ZINC000170910636 224745557 /nfs/dbraw/zinc/74/55/57/224745557.db2.gz NXZYYLJDJABPRC-UHFFFAOYSA-N 2 0 302.466 2.378 50 30 DEEARP C[NH+]1CCC(C[NH+]2CCN([C@@H](C#N)c3ccccc3)CC2)CC1 ZINC000788492115 643616699 /nfs/dbraw/zinc/61/66/99/643616699.db2.gz ASETYVHUMJVISE-IBGZPJMESA-N 2 0 312.461 2.211 50 30 DEEARP C[NH+]=C(NCC1CC[NH+](Cc2ccccc2F)CC1)NC1CC1 ZINC000097212383 355702517 /nfs/dbraw/zinc/70/25/17/355702517.db2.gz LUJVEJMCARFQPO-UHFFFAOYSA-N 2 0 318.440 2.365 50 30 DEEARP CCOCCCNC(=[NH2+])NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000071847207 402287348 /nfs/dbraw/zinc/28/73/48/402287348.db2.gz OUYYYNMSKDHYGF-KRWDZBQOSA-N 2 0 318.465 2.154 50 30 DEEARP CC[NH+]=C(NCc1sccc1C)NC[C@@H]1CCC[N@H+](C)C1 ZINC000086932764 684013393 /nfs/dbraw/zinc/01/33/93/684013393.db2.gz BYBCSICNVYKHRV-AWEZNQCLSA-N 2 0 308.495 2.453 50 30 DEEARP C#CCNC(NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1)=[NH+]CC ZINC000081991416 401899220 /nfs/dbraw/zinc/89/92/20/401899220.db2.gz NVFMUUWRMIQZQH-HOCLYGCPSA-N 2 0 318.490 2.319 50 30 DEEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(F)cc2C#N)CC1 ZINC000069974051 402253681 /nfs/dbraw/zinc/25/36/81/402253681.db2.gz KGFIEXWOJOBOLL-AWEZNQCLSA-N 2 0 319.424 2.222 50 30 DEEARP COC[C@H]1C[N@H+](C)CC12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000169789829 355983748 /nfs/dbraw/zinc/98/37/48/355983748.db2.gz YYONLEWZPKOSKD-GOSISDBHSA-N 2 0 313.445 2.348 50 30 DEEARP CCNC(NC[C@H](c1ccccc1OC)N1CCCC1)=[NH+]C ZINC000073935202 636571811 /nfs/dbraw/zinc/57/18/11/636571811.db2.gz MNALAFSCWZMQIF-OAHLLOKOSA-N 2 0 304.438 2.017 50 30 DEEARP C[C@H]1C[C@@H](C[NH+]=C(N(C)C)N(C)C)C[N@@H+]1Cc1ccccc1 ZINC000097229345 355703106 /nfs/dbraw/zinc/70/31/06/355703106.db2.gz SKFBZMQGPWJUIW-RDJZCZTQSA-N 2 0 302.466 2.376 50 30 DEEARP CCNC(NC[C@@H](c1ccccc1OC)N1CCCC1)=[NH+]C ZINC000073935196 636571838 /nfs/dbraw/zinc/57/18/38/636571838.db2.gz MNALAFSCWZMQIF-HNNXBMFYSA-N 2 0 304.438 2.017 50 30 DEEARP CC[NH+]=C(NC[C@H]1CC[N@H+](C)C1)N(C)Cc1cccc(OC)c1 ZINC000073737159 636302508 /nfs/dbraw/zinc/30/25/08/636302508.db2.gz KSKYFJZOUREDTD-MRXNPFEDSA-N 2 0 318.465 2.044 50 30 DEEARP [NH2+]=C(NCC1CCC1)NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000097212330 1089490845 /nfs/dbraw/zinc/49/08/45/1089490845.db2.gz YJBMVQOSFIYWNH-GOSISDBHSA-N 2 0 314.477 2.255 50 30 DEEARP CC[NH+]=C(NCc1sc(C)nc1C)NCC(C)(C)[NH+](C)C ZINC000097014218 402099950 /nfs/dbraw/zinc/09/99/50/402099950.db2.gz IJBBUVKKGXOIMI-UHFFFAOYSA-N 2 0 311.499 2.155 50 30 DEEARP CC[NH+]=C(NCCC[N@@H+]1CCC[C@@H](C)C1)NCc1ccccn1 ZINC000095350516 684052968 /nfs/dbraw/zinc/05/29/68/684052968.db2.gz CVVWUWLZHLYGMT-MRXNPFEDSA-N 2 0 317.481 2.259 50 30 DEEARP NC(=[NH2+])NC(=[NH2+])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000019616424 182133557 /nfs/dbraw/zinc/13/35/57/182133557.db2.gz ZVDJMZRPCBCFRP-UHFFFAOYSA-N 2 0 313.205 2.153 50 30 DEEARP OCC#Cc1csc(C[N@@H+]2CCCC3(CC[NH2+]CC3)CC2)c1 ZINC000067771796 402172246 /nfs/dbraw/zinc/17/22/46/402172246.db2.gz LXCJPTDMWHGADK-UHFFFAOYSA-N 2 0 318.486 2.448 50 30 DEEARP C#CCNC(NC[C@@H]1CCC[N@H+](C)[C@H]1c1cccs1)=[NH+]CC ZINC000241466165 402443329 /nfs/dbraw/zinc/44/33/29/402443329.db2.gz NVFMUUWRMIQZQH-GOEBONIOSA-N 2 0 318.490 2.319 50 30 DEEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cccc(C#N)c2)CC1 ZINC000069947454 402252304 /nfs/dbraw/zinc/25/23/04/402252304.db2.gz LIEPPUJCHCFALL-OAHLLOKOSA-N 2 0 301.434 2.083 50 30 DEEARP CC[NH+]=C(NCC[N@@H+]1CCCC[C@H]1C)NCc1ccccn1 ZINC000095350514 684052884 /nfs/dbraw/zinc/05/28/84/684052884.db2.gz QOKASJILNDQWNG-OAHLLOKOSA-N 2 0 303.454 2.011 50 30 DEEARP CC[NH+]=C(NCC[N@@H+]1CCCC[C@@H]1C)NCc1ccccn1 ZINC000095350513 641149477 /nfs/dbraw/zinc/14/94/77/641149477.db2.gz QOKASJILNDQWNG-HNNXBMFYSA-N 2 0 303.454 2.011 50 30 DEEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccccc2C#N)CC1 ZINC000069981741 278395444 /nfs/dbraw/zinc/39/54/44/278395444.db2.gz AMLLOKGQWUAEHJ-OAHLLOKOSA-N 2 0 301.434 2.083 50 30 DEEARP C[C@@H]1C[C@H](C[NH+]=C(N(C)C)N(C)C)C[N@@H+]1Cc1ccccc1 ZINC000097229340 355703030 /nfs/dbraw/zinc/70/30/30/355703030.db2.gz SKFBZMQGPWJUIW-NVXWUHKLSA-N 2 0 302.466 2.376 50 30 DEEARP Cc1c(C[NH2+]CCCC[NH+]2C[C@@H](C)O[C@H](C)C2)cc(C#N)n1C ZINC000126820125 401709894 /nfs/dbraw/zinc/70/98/94/401709894.db2.gz GLCBAAOAXUHOSM-HUUCEWRRSA-N 2 0 318.465 2.184 50 30 DEEARP CC[NH+]=C(NCc1sccc1C)NC[C@H]1CCC[N@H+](C)C1 ZINC000086932767 684013516 /nfs/dbraw/zinc/01/35/16/684013516.db2.gz BYBCSICNVYKHRV-CQSZACIVSA-N 2 0 308.495 2.453 50 30 DEEARP CNC(NCC1CC[NH+](Cc2ccccc2Cl)CC1)=[NH+]C ZINC000078612463 401858688 /nfs/dbraw/zinc/85/86/88/401858688.db2.gz DGJSUDPQQOIKGU-UHFFFAOYSA-N 2 0 308.857 2.347 50 30 DEEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccccc2C#N)CC1 ZINC000069981739 402254256 /nfs/dbraw/zinc/25/42/56/402254256.db2.gz AMLLOKGQWUAEHJ-HNNXBMFYSA-N 2 0 301.434 2.083 50 30 DEEARP C[NH+]=C(NCc1ccccc1)N[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000083512679 192371893 /nfs/dbraw/zinc/37/18/93/192371893.db2.gz NPKULKGVMRXTKB-INIZCTEOSA-N 2 0 300.450 2.369 50 30 DEEARP C[NH+]=C(NCc1ccccn1)NCC(C)(C)[NH+]1CCCCC1 ZINC000084325924 684002731 /nfs/dbraw/zinc/00/27/31/684002731.db2.gz CGCIZKRYGVUMMJ-UHFFFAOYSA-N 2 0 303.454 2.011 50 30 DEEARP C=C(C)C[NH+]1CCC(NC(=O)NCC[N@H+]2CCCC[C@H]2C)CC1 ZINC000069569399 402231693 /nfs/dbraw/zinc/23/16/93/402231693.db2.gz LCRONDZBOZEILN-MRXNPFEDSA-N 2 0 322.497 2.201 50 30 DEEARP C[NH+]=C(NCCC[N@@H+]1CCCC[C@@H]1C)NCc1cccc(C)n1 ZINC000078813569 683967670 /nfs/dbraw/zinc/96/76/70/683967670.db2.gz BJLUXVIPDRZHFH-INIZCTEOSA-N 2 0 317.481 2.320 50 30 DEEARP CC[NH+]=C(NCCC[N@@H+]1CCC[C@H](C)C1)NCc1ccccn1 ZINC000095350515 684052905 /nfs/dbraw/zinc/05/29/05/684052905.db2.gz CVVWUWLZHLYGMT-INIZCTEOSA-N 2 0 317.481 2.259 50 30 DEEARP COC[C@@H]1C[N@H+](C)CC12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000169789828 355983417 /nfs/dbraw/zinc/98/34/17/355983417.db2.gz YYONLEWZPKOSKD-SFHVURJKSA-N 2 0 313.445 2.348 50 30 DEEARP CN(C(=[NH2+])NCC1([NH+]2CCSCC2)CCCCC1)C1CC1 ZINC000195559368 402850923 /nfs/dbraw/zinc/85/09/23/402850923.db2.gz RTBIZDXLWPDVME-UHFFFAOYSA-N 2 0 310.511 2.147 50 30 DEEARP CC[NH+]=C(NCc1sccc1C)NC[C@@H]1CC[N@H+](CC)C1 ZINC000097012534 641615572 /nfs/dbraw/zinc/61/55/72/641615572.db2.gz VBBMHUFEOHNNOQ-AWEZNQCLSA-N 2 0 308.495 2.453 50 30 DEEARP C#CC[NH+]1CCC(NCC2([NH+]3CCCCC3)CCCC2)CC1 ZINC000820365047 1090546134 /nfs/dbraw/zinc/54/61/34/1090546134.db2.gz AKYABVMPLCBWQD-UHFFFAOYSA-N 2 0 303.494 2.472 50 30 DEEARP COC[C@H]1C[N@H+](C)CC12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000169789833 355984019 /nfs/dbraw/zinc/98/40/19/355984019.db2.gz MWAQQPIPGDAELG-GOSISDBHSA-N 2 0 313.445 2.348 50 30 DEEARP CN(C)c1ccc(C(N)=[NH+]OCCC[NH+]2CCCCC2)cc1 ZINC000170619702 355990191 /nfs/dbraw/zinc/99/01/91/355990191.db2.gz LCNDQWUYUQKYQY-UHFFFAOYSA-N 2 0 304.438 2.266 50 30 DEEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(C#N)cc2F)CC1 ZINC000069973960 402253748 /nfs/dbraw/zinc/25/37/48/402253748.db2.gz UVTNZDBDXJMNCC-CQSZACIVSA-N 2 0 319.424 2.222 50 30 DEEARP CC[NH+]=C(NCc1nc(C)cs1)NC[C@@H]1CC[N@@H+](C(C)C)C1 ZINC000075583544 355095154 /nfs/dbraw/zinc/09/51/54/355095154.db2.gz BCBWDTYEBMSAAD-AWEZNQCLSA-N 2 0 323.510 2.237 50 30 DEEARP N#CCc1ccc(OCC[NH+]2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000089783461 401963391 /nfs/dbraw/zinc/96/33/91/401963391.db2.gz GNNJDDQSFZRTSR-UHFFFAOYSA-N 2 0 322.412 2.349 50 30 DEEARP CCC[NH+]1CCC(NC(NCCc2ccccc2)=[NH+]C)CC1 ZINC000075583523 683937409 /nfs/dbraw/zinc/93/74/09/683937409.db2.gz UDUZDEXFEDAWSE-UHFFFAOYSA-N 2 0 302.466 2.269 50 30 DEEARP CC[NH+](CC)CCOc1ccc(CNC(=[NH2+])NC(C)C)cc1 ZINC000069809905 402244634 /nfs/dbraw/zinc/24/46/34/402244634.db2.gz JXTSITADYMYBMZ-UHFFFAOYSA-N 2 0 306.454 2.220 50 30 DEEARP CCc1cccc(NC(=[NH2+])NC[C@@H](C)N2CC[NH+](CC)CC2)c1 ZINC000069809611 524071004 /nfs/dbraw/zinc/07/10/04/524071004.db2.gz HBOLBCRFNBHROZ-OAHLLOKOSA-N 2 0 317.481 2.002 50 30 DEEARP CCc1cccc(NC(=[NH2+])NC[C@H](C)N2CC[NH+](CC)CC2)c1 ZINC000069809612 524071082 /nfs/dbraw/zinc/07/10/82/524071082.db2.gz HBOLBCRFNBHROZ-HNNXBMFYSA-N 2 0 317.481 2.002 50 30 DEEARP C=CCn1c(C[NH3+])nnc1SC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000426515816 636339727 /nfs/dbraw/zinc/33/97/27/636339727.db2.gz YXOGZACJIOMHOR-UONOGXRCSA-N 2 0 321.494 2.279 50 30 DEEARP Cc1cc2ncn(C[C@@H](O)CN(C)C[C@H](C)C#N)c2cc1C ZINC000106574193 402214864 /nfs/dbraw/zinc/21/48/64/402214864.db2.gz KITHJYFRUZBWCM-DOMZBBRYSA-N 2 0 300.406 2.106 50 30 DEEARP C=C(C)C[NH+]1CCC(NC(=O)NCC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000069569401 402231450 /nfs/dbraw/zinc/23/14/50/402231450.db2.gz LCRONDZBOZEILN-INIZCTEOSA-N 2 0 322.497 2.201 50 30 DEEARP C[N@@H+]1CC[C@](C)(C[NH2+]Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000952965439 792813036 /nfs/dbraw/zinc/81/30/36/792813036.db2.gz DKSMHKJCBKCXTK-QGZVFWFLSA-N 2 0 306.475 2.302 50 30 DEEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(C#N)ccc2F)CC1 ZINC000069974078 402253495 /nfs/dbraw/zinc/25/34/95/402253495.db2.gz FZEVYCHTADTXPM-CQSZACIVSA-N 2 0 319.424 2.222 50 30 DEEARP OCC#Cc1ccc(C[NH+]2CCC3(CC[NH2+]CC3)CC2)s1 ZINC000072146977 191052863 /nfs/dbraw/zinc/05/28/63/191052863.db2.gz UDGKNHPQNAQFRC-UHFFFAOYSA-N 2 0 304.459 2.058 50 30 DEEARP C[C@H]1C[C@H](C[NH+]=C(N(C)C)N(C)C)C[N@@H+]1Cc1ccccc1 ZINC000097229342 355703315 /nfs/dbraw/zinc/70/33/15/355703315.db2.gz SKFBZMQGPWJUIW-DOTOQJQBSA-N 2 0 302.466 2.376 50 30 DEEARP C[NH+]=C(NCCC[N@@H+]1CCCC[C@H]1C)NCc1cccc(C)n1 ZINC000078813575 683967872 /nfs/dbraw/zinc/96/78/72/683967872.db2.gz BJLUXVIPDRZHFH-MRXNPFEDSA-N 2 0 317.481 2.320 50 30 DEEARP C=CCNC(NCc1ccccn1)=[NH+]C[C@H](C)[NH+](CC)CC ZINC000072271901 401705653 /nfs/dbraw/zinc/70/56/53/401705653.db2.gz IREFFQJKKCOFPF-HNNXBMFYSA-N 2 0 303.454 2.033 50 30 DEEARP Cc1c(C[NH2+]CCCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000126819884 401709639 /nfs/dbraw/zinc/70/96/39/401709639.db2.gz GLCBAAOAXUHOSM-GASCZTMLSA-N 2 0 318.465 2.184 50 30 DEEARP Cc1c(C[NH2+]CCCC[NH+]2C[C@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000126820398 401710001 /nfs/dbraw/zinc/71/00/01/401710001.db2.gz GLCBAAOAXUHOSM-GJZGRUSLSA-N 2 0 318.465 2.184 50 30 DEEARP C=CCNC(NCc1ccccn1)=[NH+]C[C@@H](C)[NH+](CC)CC ZINC000072271902 401705424 /nfs/dbraw/zinc/70/54/24/401705424.db2.gz IREFFQJKKCOFPF-OAHLLOKOSA-N 2 0 303.454 2.033 50 30 DEEARP C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[NH+](CC)CC)c(OC)c1 ZINC000015065171 518953409 /nfs/dbraw/zinc/95/34/09/518953409.db2.gz AMQGOYZBRLODEH-INIZCTEOSA-N 2 0 322.449 2.052 50 30 DEEARP CC[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)N(C)Cc1cccc(OC)c1 ZINC000073737155 636302380 /nfs/dbraw/zinc/30/23/80/636302380.db2.gz KSKYFJZOUREDTD-INIZCTEOSA-N 2 0 318.465 2.044 50 30 DEEARP CC[NH+]=C(NCc1nc(C)cs1)NC[C@H]1CC[N@@H+](C(C)C)C1 ZINC000075583548 355094785 /nfs/dbraw/zinc/09/47/85/355094785.db2.gz BCBWDTYEBMSAAD-CQSZACIVSA-N 2 0 323.510 2.237 50 30 DEEARP C=CCc1c(C)[nH+]c(N)nc1N1CC([N@H+]2CCCC[C@H]2C)C1 ZINC000095385382 402031009 /nfs/dbraw/zinc/03/10/09/402031009.db2.gz OCQDGJYCRPBFAT-GFCCVEGCSA-N 2 0 301.438 2.159 50 30 DEEARP C=CCc1c(C)[nH+]c(N)nc1N1CC([N@H+]2CCCC[C@@H]2C)C1 ZINC000095385381 402031196 /nfs/dbraw/zinc/03/11/96/402031196.db2.gz OCQDGJYCRPBFAT-LBPRGKRZSA-N 2 0 301.438 2.159 50 30 DEEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(F)cc2C#N)CC1 ZINC000069974054 274267342 /nfs/dbraw/zinc/26/73/42/274267342.db2.gz KGFIEXWOJOBOLL-CQSZACIVSA-N 2 0 319.424 2.222 50 30 DEEARP C[NH+]=C(NCc1ccccc1)N[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000083512677 192371788 /nfs/dbraw/zinc/37/17/88/192371788.db2.gz NPKULKGVMRXTKB-MRXNPFEDSA-N 2 0 300.450 2.369 50 30 DEEARP C[C@@H]1C[C@@H](C[NH+]=C(N(C)C)N(C)C)C[N@@H+]1Cc1ccccc1 ZINC000097229343 355703024 /nfs/dbraw/zinc/70/30/24/355703024.db2.gz SKFBZMQGPWJUIW-WBVHZDCISA-N 2 0 302.466 2.376 50 30 DEEARP [NH2+]=C(NCc1ccccc1C[NH+]1CCCC1)NCC1CCC1 ZINC000069536547 331914843 /nfs/dbraw/zinc/91/48/43/331914843.db2.gz XZDXXLDCPLWSOI-UHFFFAOYSA-N 2 0 300.450 2.487 50 30 DEEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cccc(C#N)c2)CC1 ZINC000069947452 402252244 /nfs/dbraw/zinc/25/22/44/402252244.db2.gz LIEPPUJCHCFALL-HNNXBMFYSA-N 2 0 301.434 2.083 50 30 DEEARP CC[NH+]=C(NCc1sccc1C)NC[C@H]1CC[N@H+](CC)C1 ZINC000097012538 641616051 /nfs/dbraw/zinc/61/60/51/641616051.db2.gz VBBMHUFEOHNNOQ-CQSZACIVSA-N 2 0 308.495 2.453 50 30 DEEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(C#N)ccc2F)CC1 ZINC000069974075 402253510 /nfs/dbraw/zinc/25/35/10/402253510.db2.gz FZEVYCHTADTXPM-AWEZNQCLSA-N 2 0 319.424 2.222 50 30 DEEARP [NH2+]=C(NCC1CCC1)NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000097212331 1089491082 /nfs/dbraw/zinc/49/10/82/1089491082.db2.gz YJBMVQOSFIYWNH-SFHVURJKSA-N 2 0 314.477 2.255 50 30 DEEARP C=CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000820478018 1090548402 /nfs/dbraw/zinc/54/84/02/1090548402.db2.gz DISGXIBQECOAMB-BBWFWOEESA-N 2 0 305.466 2.018 50 30 DEEARP C[NH+]1CCN(C[C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000216374131 402288516 /nfs/dbraw/zinc/28/85/16/402288516.db2.gz YDTJYBBGXFBDFI-IBGZPJMESA-N 2 0 312.461 2.018 50 30 DEEARP C[N@H+](CCCNC(=[NH2+])NCc1ccco1)Cc1ccccc1 ZINC000058162912 402099158 /nfs/dbraw/zinc/09/91/58/402099158.db2.gz PIMHBINEKWEUCD-UHFFFAOYSA-N 2 0 300.406 2.206 50 30 DEEARP C[NH+]=C(NCc1cccc(Cn2ccnc2C)c1)N1CCCC1 ZINC000095349747 625659197 /nfs/dbraw/zinc/65/91/97/625659197.db2.gz WYRZPUBTDLDMQV-UHFFFAOYSA-N 2 0 311.433 2.411 50 30 DEEARP C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[N@H+](C)C(C)C)c(OC)c1 ZINC000012835122 683845090 /nfs/dbraw/zinc/84/50/90/683845090.db2.gz ACMIGOPRDGCIQP-INIZCTEOSA-N 2 0 322.449 2.051 50 30 DEEARP C=C(C)C[NH+]1CCC(NC(NCCc2ccco2)=[NH+]C)CC1 ZINC000097141385 684055299 /nfs/dbraw/zinc/05/52/99/684055299.db2.gz LZTGEKMBUXHYPS-UHFFFAOYSA-N 2 0 304.438 2.028 50 30 DEEARP C[N@@H+]1CC[C@@](C)(C[NH2+]Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000952965434 792812781 /nfs/dbraw/zinc/81/27/81/792812781.db2.gz DKSMHKJCBKCXTK-KRWDZBQOSA-N 2 0 306.475 2.302 50 30 DEEARP C=CC[NH2+]Cc1ccc(OC[C@H](O)C[N@H+](C)C(C)C)c(OC)c1 ZINC000012835124 683844787 /nfs/dbraw/zinc/84/47/87/683844787.db2.gz ACMIGOPRDGCIQP-MRXNPFEDSA-N 2 0 322.449 2.051 50 30 DEEARP