smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC1(O)CN(C(=O)C(C)C#N)C1 890523713 582456320 /nfs/dbraw/zinc/45/63/20/582456320.db2.gz WUKYMRGJMNGPNO-SSDOTTSWSA-N 0 3 178.191 -0.647 20 30 ABEDHN C#CC1(O)CN(C(=O)C(C)C#N)C1 890523714 582456460 /nfs/dbraw/zinc/45/64/60/582456460.db2.gz WUKYMRGJMNGPNO-ZETCQYMHSA-N 0 3 178.191 -0.647 20 30 ABEDHN CCc1ncc(C=NNC(=N)N)cn1 841619992 582479192 /nfs/dbraw/zinc/47/91/92/582479192.db2.gz QGOAVPWTTPBBQZ-UHFFFAOYSA-N 0 3 192.226 -0.144 20 30 ABEDHN CC#CCCN1C[C@@H](O)C[C@H]1CO 306496291 582487066 /nfs/dbraw/zinc/48/70/66/582487066.db2.gz DIABHYLBECSHPK-UWVGGRQHSA-N 0 3 183.251 -0.173 20 30 ABEDHN C#CCN(CC)CCC(=O)NC(N)=O 725841443 582490402 /nfs/dbraw/zinc/49/04/02/582490402.db2.gz CHWYQWCRCNORIE-UHFFFAOYSA-N 0 3 197.238 -0.474 20 30 ABEDHN C[C@H](C#N)C(=O)NCCN(C)CCO 899734294 582563938 /nfs/dbraw/zinc/56/39/38/582563938.db2.gz ZPJQKUUONSVWTF-MRVPVSSYSA-N 0 3 199.254 -0.814 20 30 ABEDHN C[C@@H](C#N)C(=O)NCCN(C)CCO 899734295 582563963 /nfs/dbraw/zinc/56/39/63/582563963.db2.gz ZPJQKUUONSVWTF-QMMMGPOBSA-N 0 3 199.254 -0.814 20 30 ABEDHN CC(=NNC1=NCCN1)c1ncc[nH]1 901252919 582582077 /nfs/dbraw/zinc/58/20/77/582582077.db2.gz RHSAKVIBJCNYID-UHFFFAOYSA-N 0 3 192.226 -0.318 20 30 ABEDHN C#CCN(C)CCCNC(=O)CCO 902938632 582618141 /nfs/dbraw/zinc/61/81/41/582618141.db2.gz KLYBLAABMNTDEJ-UHFFFAOYSA-N 0 3 198.266 -0.560 20 30 ABEDHN C#CCC[C@H](O)CNCC[N+](=O)[O-] 905366020 582647744 /nfs/dbraw/zinc/64/77/44/582647744.db2.gz SBCDQGSKGZEBHM-QMMMGPOBSA-N 0 3 186.211 -0.373 20 30 ABEDHN C#CCC[C@@H](O)CNCC[N+](=O)[O-] 905366019 582647990 /nfs/dbraw/zinc/64/79/90/582647990.db2.gz SBCDQGSKGZEBHM-MRVPVSSYSA-N 0 3 186.211 -0.373 20 30 ABEDHN CN(CCO)CCNCCC#N 905490043 582650576 /nfs/dbraw/zinc/65/05/76/582650576.db2.gz OUISJYUDSFAEBC-UHFFFAOYSA-N 0 3 171.244 -0.586 20 30 ABEDHN C#C[C@H](C)N(C)CCC(=O)NC(N)=O 769961585 582683012 /nfs/dbraw/zinc/68/30/12/582683012.db2.gz LLAPLLZGFVLSAS-ZETCQYMHSA-N 0 3 197.238 -0.475 20 30 ABEDHN C#C[C@@H](C)N(C)CCC(=O)NC(N)=O 769961544 582683166 /nfs/dbraw/zinc/68/31/66/582683166.db2.gz LLAPLLZGFVLSAS-SSDOTTSWSA-N 0 3 197.238 -0.475 20 30 ABEDHN C[C@@H]1CC(=NOCC(N)=O)CCN1C 771575804 582688280 /nfs/dbraw/zinc/68/82/80/582688280.db2.gz XRCHSMNPHWJMFJ-SSDOTTSWSA-N 0 3 199.254 -0.042 20 30 ABEDHN C[C@H]1CC(=NOCC(N)=O)CCN1C 771575815 582688325 /nfs/dbraw/zinc/68/83/25/582688325.db2.gz XRCHSMNPHWJMFJ-ZETCQYMHSA-N 0 3 199.254 -0.042 20 30 ABEDHN C=CCONC(=O)NCCN(C)C 838709226 582721046 /nfs/dbraw/zinc/72/10/46/582721046.db2.gz SQBCBUJBZLFDEQ-UHFFFAOYSA-N 0 3 187.243 -0.035 20 30 ABEDHN CNC(=O)C(C#N)C(=O)C[C@@H](C)OC 750396567 582757348 /nfs/dbraw/zinc/75/73/48/582757348.db2.gz ATABQJULZONBII-RQJHMYQMSA-N 0 3 198.222 -0.134 20 30 ABEDHN CNC(=O)C(C#N)C(=O)C[C@H](C)OC 750396565 582757360 /nfs/dbraw/zinc/75/73/60/582757360.db2.gz ATABQJULZONBII-NKWVEPMBSA-N 0 3 198.222 -0.134 20 30 ABEDHN CNC(=O)C(C#N)C(=O)C[C@H](C)OC 750396564 582757413 /nfs/dbraw/zinc/75/74/13/582757413.db2.gz ATABQJULZONBII-BQBZGAKWSA-N 0 3 198.222 -0.134 20 30 ABEDHN CNC(=O)C(C#N)C(=O)C[C@@H](C)OC 750396566 582757699 /nfs/dbraw/zinc/75/76/99/582757699.db2.gz ATABQJULZONBII-RNFRBKRXSA-N 0 3 198.222 -0.134 20 30 ABEDHN C#CC(=O)NCCCN(C)CCOC 753969337 582778360 /nfs/dbraw/zinc/77/83/60/582778360.db2.gz XPDFCZLMPACTIN-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCOCCC(=O)NCCN(C)C 755381358 582787153 /nfs/dbraw/zinc/78/71/53/582787153.db2.gz LKAJONBMGKGQCO-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCN(CC)CC1(CO)COC1 756887681 582793354 /nfs/dbraw/zinc/79/33/54/582793354.db2.gz SNBYUJMSZFGAAX-UHFFFAOYSA-N 0 3 183.251 -0.050 20 30 ABEDHN C#CCN(C)CCC(=O)NC(=O)NC 839579998 582795216 /nfs/dbraw/zinc/79/52/16/582795216.db2.gz WSVYCMBNFLFELL-UHFFFAOYSA-N 0 3 197.238 -0.603 20 30 ABEDHN C#CCOCCN(C)CCO 761111252 582810909 /nfs/dbraw/zinc/81/09/09/582810909.db2.gz XMGNPCJNBGOZJT-UHFFFAOYSA-N 0 3 157.213 -0.440 20 30 ABEDHN C#CCOCCN(C)CCCO 761114697 582811225 /nfs/dbraw/zinc/81/12/25/582811225.db2.gz NFQHMYRXUQISDW-UHFFFAOYSA-N 0 3 171.240 -0.050 20 30 ABEDHN C#CCOCCN(C)CCC(=O)NC 761106966 582811647 /nfs/dbraw/zinc/81/16/47/582811647.db2.gz AYUBPBLUBRZGPA-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCN(CCO)CCCOC 761109481 582811688 /nfs/dbraw/zinc/81/16/88/582811688.db2.gz ILSRWFQXUQHVKC-UHFFFAOYSA-N 0 3 171.240 -0.050 20 30 ABEDHN C=C(CN(C)C)C(=O)N1CCOCC1 763902929 582820217 /nfs/dbraw/zinc/82/02/17/582820217.db2.gz RZXBZMVOYGURSA-UHFFFAOYSA-N 0 3 198.266 -0.037 20 30 ABEDHN C=C(CN(C)C)C(=O)N[C@@H](C)C(N)=O 764664071 582824062 /nfs/dbraw/zinc/82/40/62/582824062.db2.gz IEYWAADZNHZHAR-ZETCQYMHSA-N 0 3 199.254 -0.906 20 30 ABEDHN NC(=O)CON=C1CN2CCC1CC2 771570890 582845911 /nfs/dbraw/zinc/84/59/11/582845911.db2.gz JCTMPFJSXOLLBL-UHFFFAOYSA-N 0 3 197.238 -0.430 20 30 ABEDHN NC(=O)CON=C1CCN2CCC[C@H]12 771576106 582846831 /nfs/dbraw/zinc/84/68/31/582846831.db2.gz QVHNBEKPLZXHMC-MRVPVSSYSA-N 0 3 197.238 -0.288 20 30 ABEDHN NC(=O)CON=C1CCN2CCC[C@@H]12 771576107 582846879 /nfs/dbraw/zinc/84/68/79/582846879.db2.gz QVHNBEKPLZXHMC-QMMMGPOBSA-N 0 3 197.238 -0.288 20 30 ABEDHN C[C@@H](C#N)OC(=O)C1CCN(C)C1=O 772515730 582849779 /nfs/dbraw/zinc/84/97/79/582849779.db2.gz XAPBIZFCFZLJQG-BQBZGAKWSA-N 0 3 196.206 -0.080 20 30 ABEDHN C[C@H](C#N)OC(=O)C1CCN(C)C1=O 772515734 582849845 /nfs/dbraw/zinc/84/98/45/582849845.db2.gz XAPBIZFCFZLJQG-RQJHMYQMSA-N 0 3 196.206 -0.080 20 30 ABEDHN C[C@@H](C#N)OC(=O)C1CCN(C)C1=O 772515732 582849969 /nfs/dbraw/zinc/84/99/69/582849969.db2.gz XAPBIZFCFZLJQG-NKWVEPMBSA-N 0 3 196.206 -0.080 20 30 ABEDHN C[C@H](C#N)OC(=O)C1CCN(C)C1=O 772515733 582850146 /nfs/dbraw/zinc/85/01/46/582850146.db2.gz XAPBIZFCFZLJQG-RNFRBKRXSA-N 0 3 196.206 -0.080 20 30 ABEDHN CON=CC(=O)N1CCCN(C)CC1 773707307 582855500 /nfs/dbraw/zinc/85/55/00/582855500.db2.gz RMBHZDWEUQJKNJ-UHFFFAOYSA-N 0 3 199.254 -0.217 20 30 ABEDHN CON=CC(=O)NC1CCN(C)CC1 773726747 582856212 /nfs/dbraw/zinc/85/62/12/582856212.db2.gz HOCYIOAFVJBWHS-UHFFFAOYSA-N 0 3 199.254 -0.171 20 30 ABEDHN C#CCN(C)CCOCCO 300849456 582866170 /nfs/dbraw/zinc/86/61/70/582866170.db2.gz LOWFXHABMMLBRL-UHFFFAOYSA-N 0 3 157.213 -0.440 20 30 ABEDHN CC(=NNC(=N)N)c1cnn(C)c1C 778538459 582870909 /nfs/dbraw/zinc/87/09/09/582870909.db2.gz PZLVPUNVQUTDMI-UHFFFAOYSA-N 0 3 194.242 -0.064 20 30 ABEDHN C[C@@H]1CN=C(NN=Cc2ncc[nH]2)N1 779798794 582874841 /nfs/dbraw/zinc/87/48/41/582874841.db2.gz HPVYHTHKVKYZLU-ZCFIWIBFSA-N 0 3 192.226 -0.319 20 30 ABEDHN C[C@H]1CN=C(NN=Cc2ncc[nH]2)N1 779798793 582875008 /nfs/dbraw/zinc/87/50/08/582875008.db2.gz HPVYHTHKVKYZLU-LURJTMIESA-N 0 3 192.226 -0.319 20 30 ABEDHN C[C@H]1CN=C(NN=Cc2cc[nH]n2)N1 779792383 582875281 /nfs/dbraw/zinc/87/52/81/582875281.db2.gz QZANRTBKCCWTBE-LURJTMIESA-N 0 3 192.226 -0.319 20 30 ABEDHN C[C@@H]1CN=C(NN=Cc2cc[nH]n2)N1 779792395 582875413 /nfs/dbraw/zinc/87/54/13/582875413.db2.gz QZANRTBKCCWTBE-ZCFIWIBFSA-N 0 3 192.226 -0.319 20 30 ABEDHN CC(C#N)C(=O)NN1CCCNC1=O 783602368 582888289 /nfs/dbraw/zinc/88/82/89/582888289.db2.gz CGIPPFLCKPLVDB-LURJTMIESA-N 0 3 196.210 -0.407 20 30 ABEDHN CC(C#N)C(=O)NN1CCCNC1=O 783602369 582888343 /nfs/dbraw/zinc/88/83/43/582888343.db2.gz CGIPPFLCKPLVDB-ZCFIWIBFSA-N 0 3 196.210 -0.407 20 30 ABEDHN C#CCCCN[C@@]1(C(N)=O)CCOC1 847052133 583161664 /nfs/dbraw/zinc/16/16/64/583161664.db2.gz CJOOZBJQCXBAJX-JTQLQIEISA-N 0 3 196.250 -0.366 20 30 ABEDHN C#CCN(C)C[C@H](O)Cn1cccn1 792302459 582916214 /nfs/dbraw/zinc/91/62/14/582916214.db2.gz XXPWBMVYAHNYMI-JTQLQIEISA-N 0 3 193.250 -0.191 20 30 ABEDHN C#CCN(C)C[C@@H](O)Cn1cccn1 792302471 582916433 /nfs/dbraw/zinc/91/64/33/582916433.db2.gz XXPWBMVYAHNYMI-SNVBAGLBSA-N 0 3 193.250 -0.191 20 30 ABEDHN C#CCN(C)CCCC(=O)NC(N)=O 792305338 582916917 /nfs/dbraw/zinc/91/69/17/582916917.db2.gz HTNKQDWUSDRGEC-UHFFFAOYSA-N 0 3 197.238 -0.474 20 30 ABEDHN COCc1cc(C=NNC(=N)N)no1 794888160 582921346 /nfs/dbraw/zinc/92/13/46/582921346.db2.gz LWGKICCPNNPCNP-UHFFFAOYSA-N 0 3 197.198 -0.362 20 30 ABEDHN C=C(CO)C(=O)N1CCCN(C)CC1 798272872 582931193 /nfs/dbraw/zinc/93/11/93/582931193.db2.gz KNWDPFSWRSFEHY-UHFFFAOYSA-N 0 3 198.266 -0.301 20 30 ABEDHN CC(=NNC(=N)N)c1cc(C)n(C)n1 799875044 582933941 /nfs/dbraw/zinc/93/39/41/582933941.db2.gz KHRGWCKECQKFPS-UHFFFAOYSA-N 0 3 194.242 -0.064 20 30 ABEDHN C#CCn1ccnc1C=NNC(=N)N 807961727 582956710 /nfs/dbraw/zinc/95/67/10/582956710.db2.gz BZZZHFXBYMOSKL-UHFFFAOYSA-N 0 3 190.210 -0.667 20 30 ABEDHN CON=CC(=O)NCCN(C)C1CC1 809625440 582962205 /nfs/dbraw/zinc/96/22/05/582962205.db2.gz GDMLXHAQSDTQFP-UHFFFAOYSA-N 0 3 199.254 -0.171 20 30 ABEDHN CON=CC(=O)NC[C@H]1CCCN1C 809627642 582962690 /nfs/dbraw/zinc/96/26/90/582962690.db2.gz YTENJGJADNVFPM-MRVPVSSYSA-N 0 3 199.254 -0.171 20 30 ABEDHN COc1cc(C(C)=NNC(=N)N)on1 814796721 582979137 /nfs/dbraw/zinc/97/91/37/582979137.db2.gz MXODHSWAVGNZCM-UHFFFAOYSA-N 0 3 197.198 -0.110 20 30 ABEDHN C#CCNC(=O)CCN(C)CCOC 815021869 582982533 /nfs/dbraw/zinc/98/25/33/582982533.db2.gz QUPZOBKTFHBWHA-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCN(C)CCCNC(=O)[C@@H](C)O 818584113 583007866 /nfs/dbraw/zinc/00/78/66/583007866.db2.gz FRHWUDKEASCWRB-SECBINFHSA-N 0 3 198.266 -0.562 20 30 ABEDHN C#CCN(C)CCCNC(=O)CO 818603125 583008094 /nfs/dbraw/zinc/00/80/94/583008094.db2.gz OFRMJEVKCHUXNG-UHFFFAOYSA-N 0 3 184.239 -0.950 20 30 ABEDHN C#CCN(C)CCCNC(=O)[C@H](C)O 818584114 583008104 /nfs/dbraw/zinc/00/81/04/583008104.db2.gz FRHWUDKEASCWRB-VIFPVBQESA-N 0 3 198.266 -0.562 20 30 ABEDHN C#C[C@@H](NCCC(N)=O)[C@@H]1CCCO1 819241365 583011453 /nfs/dbraw/zinc/01/14/53/583011453.db2.gz ASRDYCHKCHKKQX-BDAKNGLRSA-N 0 3 196.250 -0.368 20 30 ABEDHN C#C[C@@H](NCCC(N)=O)[C@H]1CCCO1 819241368 583011540 /nfs/dbraw/zinc/01/15/40/583011540.db2.gz ASRDYCHKCHKKQX-RKDXNWHRSA-N 0 3 196.250 -0.368 20 30 ABEDHN C#C[C@H](NCCC(N)=O)[C@@H]1CCCO1 819241367 583011608 /nfs/dbraw/zinc/01/16/08/583011608.db2.gz ASRDYCHKCHKKQX-IUCAKERBSA-N 0 3 196.250 -0.368 20 30 ABEDHN C#C[C@H](NCCC(N)=O)[C@H]1CCCO1 819241366 583011640 /nfs/dbraw/zinc/01/16/40/583011640.db2.gz ASRDYCHKCHKKQX-DTWKUNHWSA-N 0 3 196.250 -0.368 20 30 ABEDHN C=C(CN(C)C)C(=O)N[C@@H]1CC[C@H]1O 819685470 583014227 /nfs/dbraw/zinc/01/42/27/583014227.db2.gz URSPFELOVKDMGO-RKDXNWHRSA-N 0 3 198.266 -0.256 20 30 ABEDHN C#CCNN=C1CCN(CCO)CC1 819812521 583015959 /nfs/dbraw/zinc/01/59/59/583015959.db2.gz DANFIMOCWHJGCI-UHFFFAOYSA-N 0 3 195.266 -0.347 20 30 ABEDHN C#C[C@@H](C)NC(=O)NCCN(C)C 820421919 583020575 /nfs/dbraw/zinc/02/05/75/583020575.db2.gz AFJULQAOWHQJJW-MRVPVSSYSA-N 0 3 183.255 -0.131 20 30 ABEDHN C#C[C@H](C)NC(=O)NCCN(C)C 820421920 583020790 /nfs/dbraw/zinc/02/07/90/583020790.db2.gz AFJULQAOWHQJJW-QMMMGPOBSA-N 0 3 183.255 -0.131 20 30 ABEDHN C#CCO[C@@H](C)C(=O)NCCN(C)C 822148444 583033761 /nfs/dbraw/zinc/03/37/61/583033761.db2.gz LGVZUDAHTOTUPR-VIFPVBQESA-N 0 3 198.266 -0.298 20 30 ABEDHN C#CCO[C@H](C)C(=O)NCCN(C)C 822148443 583033812 /nfs/dbraw/zinc/03/38/12/583033812.db2.gz LGVZUDAHTOTUPR-SECBINFHSA-N 0 3 198.266 -0.298 20 30 ABEDHN CON=CC(=O)NCCN1CCCC1 822236472 583034488 /nfs/dbraw/zinc/03/44/88/583034488.db2.gz ANJRMAYVTDGBLZ-UHFFFAOYSA-N 0 3 199.254 -0.169 20 30 ABEDHN C=C[C@H](O)C(=O)N1CCNC(C)(C)C1 829582057 583063612 /nfs/dbraw/zinc/06/36/12/583063612.db2.gz HUPOUEYRZGFICR-QMMMGPOBSA-N 0 3 198.266 -0.256 20 30 ABEDHN C=C[C@@H](O)C(=O)N1CCNC(C)(C)C1 829582054 583063779 /nfs/dbraw/zinc/06/37/79/583063779.db2.gz HUPOUEYRZGFICR-MRVPVSSYSA-N 0 3 198.266 -0.256 20 30 ABEDHN CC(C#N)C(=O)N1CC=C(N)N1 829830811 583064945 /nfs/dbraw/zinc/06/49/45/583064945.db2.gz CMOKPEAEOYVFIH-YFKPBYRVSA-N 0 3 166.184 -0.707 20 30 ABEDHN CC(C#N)C(=O)N1CC=C(N)N1 829830810 583064992 /nfs/dbraw/zinc/06/49/92/583064992.db2.gz CMOKPEAEOYVFIH-RXMQYKEDSA-N 0 3 166.184 -0.707 20 30 ABEDHN C=C(CN(C)C)C(=O)N[C@H]1C[C@@H](O)C1 830555552 583068333 /nfs/dbraw/zinc/06/83/33/583068333.db2.gz ZCXCTOZMFCPWEB-DTORHVGOSA-N 0 3 198.266 -0.256 20 30 ABEDHN N#Cc1c[nH]nc1NC(=O)[C@H]1C[C@H]1N 831789843 583075672 /nfs/dbraw/zinc/07/56/72/583075672.db2.gz UJFHHDZINDKFPI-NTSWFWBYSA-N 0 3 191.194 -0.433 20 30 ABEDHN N=C(N)NN=Cc1ccncc1 2043702 583083270 /nfs/dbraw/zinc/08/32/70/583083270.db2.gz NCQGVVAEVIWCSK-UHFFFAOYSA-N 0 3 163.184 -0.101 20 30 ABEDHN C#CCN(C)CCCNC(=O)NOC 836489202 583102467 /nfs/dbraw/zinc/10/24/67/583102467.db2.gz YOBXDFZIXSZFMZ-UHFFFAOYSA-N 0 3 199.254 -0.198 20 30 ABEDHN CON=CC(=O)NCC1(N(C)C)CC1 841454901 583114266 /nfs/dbraw/zinc/11/42/66/583114266.db2.gz ORKRHYORUDVOOV-UHFFFAOYSA-N 0 3 199.254 -0.171 20 30 ABEDHN CC#CCC[C@@H](N)C(N)=O 104584548 583119209 /nfs/dbraw/zinc/11/92/09/583119209.db2.gz FMWKERCMVKCIJN-ZCFIWIBFSA-N 0 3 140.186 -0.398 20 30 ABEDHN C#CCCC[C@@H](N)C(N)=O 104597724 583120366 /nfs/dbraw/zinc/12/03/66/583120366.db2.gz ODIKJHKFWQJPTH-ZCFIWIBFSA-N 0 3 140.186 -0.398 20 30 ABEDHN C#CCN1C[C@H](O)C[C@@H]1COC 844401525 583140934 /nfs/dbraw/zinc/14/09/34/583140934.db2.gz IVPCSQCAFVGDNL-RKDXNWHRSA-N 0 3 169.224 -0.299 20 30 ABEDHN C#CCNC(=O)[C@@]1(F)CCNC1 846684607 583159186 /nfs/dbraw/zinc/15/91/86/583159186.db2.gz NUOGFHURTWDHEG-MRVPVSSYSA-N 0 3 170.187 -0.563 20 30 ABEDHN C#CCNC(=O)[C@]1(F)CCNC1 846684608 583159192 /nfs/dbraw/zinc/15/91/92/583159192.db2.gz NUOGFHURTWDHEG-QMMMGPOBSA-N 0 3 170.187 -0.563 20 30 ABEDHN C#CCCCN[C@]1(C(N)=O)CCOC1 847052134 583161566 /nfs/dbraw/zinc/16/15/66/583161566.db2.gz CJOOZBJQCXBAJX-SNVBAGLBSA-N 0 3 196.250 -0.366 20 30 ABEDHN C=C(CN(C)C)C(=O)NCC#CCO 848040858 583165307 /nfs/dbraw/zinc/16/53/07/583165307.db2.gz QMSASZNELBKMAV-UHFFFAOYSA-N 0 3 196.250 -0.784 20 30 ABEDHN CCn1ncnc1C=NNC(=N)N 848404106 583167203 /nfs/dbraw/zinc/16/72/03/583167203.db2.gz DRZVWYQYKBYKAJ-UHFFFAOYSA-N 0 3 181.203 -0.885 20 30 ABEDHN C#CCOCCN1CCN(C)CC1 851721440 583190248 /nfs/dbraw/zinc/19/02/48/583190248.db2.gz KNSIBXFLEZUUST-UHFFFAOYSA-N 0 3 182.267 -0.116 20 30 ABEDHN C#CCOCCN(C)[C@H](C)CO 851866626 583197123 /nfs/dbraw/zinc/19/71/23/583197123.db2.gz PRGTVPWWLSMTEU-SECBINFHSA-N 0 3 171.240 -0.051 20 30 ABEDHN C#CCOCCN1C[C@@H](O)C[C@H]1CO 851879574 583198564 /nfs/dbraw/zinc/19/85/64/583198564.db2.gz KXTVXIKZQHIOMK-UWVGGRQHSA-N 0 3 199.250 -0.936 20 30 ABEDHN C#CCOCCN1C[C@@H](O)[C@H](C)C1 851886161 583198878 /nfs/dbraw/zinc/19/88/78/583198878.db2.gz CIVWLXCKJBSXOK-NXEZZACHSA-N 0 3 183.251 -0.051 20 30 ABEDHN C#CCOCCN1C[C@@H](C)[C@@H](O)C1 851886164 583199301 /nfs/dbraw/zinc/19/93/01/583199301.db2.gz CIVWLXCKJBSXOK-ZJUUUORDSA-N 0 3 183.251 -0.051 20 30 ABEDHN C#CCOCCN1C[C@H](C)[C@@H](O)C1 851886162 583199319 /nfs/dbraw/zinc/19/93/19/583199319.db2.gz CIVWLXCKJBSXOK-UWVGGRQHSA-N 0 3 183.251 -0.051 20 30 ABEDHN C#CCOCCN1C[C@H](O)C[C@H]1CO 851879575 583199384 /nfs/dbraw/zinc/19/93/84/583199384.db2.gz KXTVXIKZQHIOMK-VHSXEESVSA-N 0 3 199.250 -0.936 20 30 ABEDHN C#CCOCCN1C[C@H](C)[C@H](O)C1 851886163 583199505 /nfs/dbraw/zinc/19/95/05/583199505.db2.gz CIVWLXCKJBSXOK-VHSXEESVSA-N 0 3 183.251 -0.051 20 30 ABEDHN C#CCOCCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 852076343 583204218 /nfs/dbraw/zinc/20/42/18/583204218.db2.gz RQRGMWJIUGUEMQ-URLYPYJESA-N 0 3 195.262 -0.194 20 30 ABEDHN C#CCOCCN(C)CCC(N)=O 852046195 583204239 /nfs/dbraw/zinc/20/42/39/583204239.db2.gz MQUJDGGXBGVGML-UHFFFAOYSA-N 0 3 184.239 -0.557 20 30 ABEDHN C#CCNC(=O)CCN[C@H](C=C)CO 852714282 583210599 /nfs/dbraw/zinc/21/05/99/583210599.db2.gz HAXFESNVSQPZAS-SECBINFHSA-N 0 3 196.250 -0.738 20 30 ABEDHN C=C[C@H](CO)NC[C@@H]1CCC(=O)O1 852714350 583210628 /nfs/dbraw/zinc/21/06/28/583210628.db2.gz IQRXOPBXXXUHKO-SFYZADRCSA-N 0 3 185.223 -0.172 20 30 ABEDHN C#CCOCCN[C@H](C=C)CO 852714334 583211101 /nfs/dbraw/zinc/21/11/01/583211101.db2.gz DIYUFEOIVWMOCW-SECBINFHSA-N 0 3 169.224 -0.227 20 30 ABEDHN C=C[C@H](CO)NC[C@H]1CCC(=O)O1 852714349 583211607 /nfs/dbraw/zinc/21/16/07/583211607.db2.gz IQRXOPBXXXUHKO-HTQZYQBOSA-N 0 3 185.223 -0.172 20 30 ABEDHN CC(=NNC1=NCCN1)c1c[nH]cn1 853357151 583221673 /nfs/dbraw/zinc/22/16/73/583221673.db2.gz BWSOGUNEYHUNOX-UHFFFAOYSA-N 0 3 192.226 -0.318 20 30 ABEDHN CCC(C#N)C(=O)N[C@@H]1COC(=O)C1 854552642 583237677 /nfs/dbraw/zinc/23/76/77/583237677.db2.gz JMSDBLFMGOYYHP-RQJHMYQMSA-N 0 3 196.206 -0.032 20 30 ABEDHN C#CC[C@@H](CO)NC(=O)C(C)C#N 854546109 583238103 /nfs/dbraw/zinc/23/81/03/583238103.db2.gz XGNRZEAEKGICTK-SFYZADRCSA-N 0 3 180.207 -0.354 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1COC(=O)C1 854556877 583238141 /nfs/dbraw/zinc/23/81/41/583238141.db2.gz ZDTLPCUUDUKDQM-WDSKDSINSA-N 0 3 182.179 -0.422 20 30 ABEDHN C#CC[C@H](CO)NC(=O)C(C)C#N 854546108 583238199 /nfs/dbraw/zinc/23/81/99/583238199.db2.gz XGNRZEAEKGICTK-JGVFFNPUSA-N 0 3 180.207 -0.354 20 30 ABEDHN C#CC[C@@H](CO)NC(=O)C(C)C#N 854546110 583238272 /nfs/dbraw/zinc/23/82/72/583238272.db2.gz XGNRZEAEKGICTK-YUMQZZPRSA-N 0 3 180.207 -0.354 20 30 ABEDHN C#CC[C@H](CO)NC(=O)C(C)C#N 854546107 583238343 /nfs/dbraw/zinc/23/83/43/583238343.db2.gz XGNRZEAEKGICTK-HTQZYQBOSA-N 0 3 180.207 -0.354 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1COC(=O)C1 854556871 583238360 /nfs/dbraw/zinc/23/83/60/583238360.db2.gz ZDTLPCUUDUKDQM-RITPCOANSA-N 0 3 182.179 -0.422 20 30 ABEDHN CCC(C#N)C(=O)N[C@@H]1COC(=O)C1 854552640 583238379 /nfs/dbraw/zinc/23/83/79/583238379.db2.gz JMSDBLFMGOYYHP-BQBZGAKWSA-N 0 3 196.206 -0.032 20 30 ABEDHN CON1CCN(C(=O)C(C)C#N)CC1 854859712 583243147 /nfs/dbraw/zinc/24/31/47/583243147.db2.gz JXSXKZAHUKFLAJ-QMMMGPOBSA-N 0 3 197.238 -0.148 20 30 ABEDHN CON1CCN(C(=O)C(C)C#N)CC1 854859707 583243680 /nfs/dbraw/zinc/24/36/80/583243680.db2.gz JXSXKZAHUKFLAJ-MRVPVSSYSA-N 0 3 197.238 -0.148 20 30 ABEDHN C=C(CO)C(=O)NC[C@H](C)N(C)C 855009723 583244872 /nfs/dbraw/zinc/24/48/72/583244872.db2.gz PJFALJPNMWDJKK-QMMMGPOBSA-N 0 3 186.255 -0.399 20 30 ABEDHN C=C(CN(C)C)C(=O)NC/C=C/CO 855400239 583247796 /nfs/dbraw/zinc/24/77/96/583247796.db2.gz WQKNEESGYUPSTN-SNAWJCMRSA-N 0 3 198.266 -0.231 20 30 ABEDHN C=C(CN(C)C)C(=O)NC/C=C\CO 855400237 583248020 /nfs/dbraw/zinc/24/80/20/583248020.db2.gz WQKNEESGYUPSTN-PLNGDYQASA-N 0 3 198.266 -0.231 20 30 ABEDHN C=C[C@H](CO)NC(=O)C(=C)CN(C)C 856276111 583256893 /nfs/dbraw/zinc/25/68/93/583256893.db2.gz TWDIEQLISPLSOE-SECBINFHSA-N 0 3 198.266 -0.233 20 30 ABEDHN C=C(CN(C)C)C(=O)N[C@H]1C[C@H](O)C1 856395833 583257813 /nfs/dbraw/zinc/25/78/13/583257813.db2.gz ZCXCTOZMFCPWEB-KYZUINATSA-N 0 3 198.266 -0.256 20 30 ABEDHN C#CCCNc1nc(N)nc(N)n1 858409188 583269737 /nfs/dbraw/zinc/26/97/37/583269737.db2.gz GFMPBNSZIGXIPI-UHFFFAOYSA-N 0 3 178.199 -0.529 20 30 ABEDHN C#C[C@@H](C)N(C)c1nc(N)nc(N)n1 858516928 583270755 /nfs/dbraw/zinc/27/07/55/583270755.db2.gz NQKHEEQGZUJMPV-RXMQYKEDSA-N 0 3 192.226 -0.506 20 30 ABEDHN C#C[C@@H](C)Nc1nc(N)nc(N)n1 858487868 583270835 /nfs/dbraw/zinc/27/08/35/583270835.db2.gz JZMYFRDUPKAHNU-SCSAIBSYSA-N 0 3 178.199 -0.530 20 30 ABEDHN C#C[C@H](C)Nc1nc(N)nc(N)n1 858487867 583270871 /nfs/dbraw/zinc/27/08/71/583270871.db2.gz JZMYFRDUPKAHNU-BYPYZUCNSA-N 0 3 178.199 -0.530 20 30 ABEDHN C#C[C@H](C)N(C)c1nc(N)nc(N)n1 858516929 583270910 /nfs/dbraw/zinc/27/09/10/583270910.db2.gz NQKHEEQGZUJMPV-YFKPBYRVSA-N 0 3 192.226 -0.506 20 30 ABEDHN C#C[C@H](CC)Nc1nc(N)nc(N)n1 858512188 583271269 /nfs/dbraw/zinc/27/12/69/583271269.db2.gz QOJNVKFNHSCERS-RXMQYKEDSA-N 0 3 192.226 -0.140 20 30 ABEDHN C#CCCCNc1nc(N)nc(N)n1 858428168 583271309 /nfs/dbraw/zinc/27/13/09/583271309.db2.gz PGYHUFDGHUPDBY-UHFFFAOYSA-N 0 3 192.226 -0.139 20 30 ABEDHN C#C[C@@H](CC)Nc1nc(N)nc(N)n1 858512189 583271320 /nfs/dbraw/zinc/27/13/20/583271320.db2.gz QOJNVKFNHSCERS-YFKPBYRVSA-N 0 3 192.226 -0.140 20 30 ABEDHN C#CCN(C)c1nc(N)nc(N)n1 858513677 583271435 /nfs/dbraw/zinc/27/14/35/583271435.db2.gz KNDWMZAXGRXRSO-UHFFFAOYSA-N 0 3 178.199 -0.895 20 30 ABEDHN CC(C#N)C(=O)NC[C@H]1COCO1 861970774 583295396 /nfs/dbraw/zinc/29/53/96/583295396.db2.gz IQCQOLXBXXWQHV-BQBZGAKWSA-N 0 3 184.195 -0.365 20 30 ABEDHN CC(C#N)C(=O)NC[C@H]1COCO1 861970785 583295609 /nfs/dbraw/zinc/29/56/09/583295609.db2.gz IQCQOLXBXXWQHV-RQJHMYQMSA-N 0 3 184.195 -0.365 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H]1COCO1 861970783 583295639 /nfs/dbraw/zinc/29/56/39/583295639.db2.gz IQCQOLXBXXWQHV-RNFRBKRXSA-N 0 3 184.195 -0.365 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H]1COCO1 861970781 583295757 /nfs/dbraw/zinc/29/57/57/583295757.db2.gz IQCQOLXBXXWQHV-NKWVEPMBSA-N 0 3 184.195 -0.365 20 30 ABEDHN C=C(CO)C(=O)NC[C@H]1CCCN1C 862725989 583301340 /nfs/dbraw/zinc/30/13/40/583301340.db2.gz VJBGIUHBICMBQP-SECBINFHSA-N 0 3 198.266 -0.255 20 30 ABEDHN CC(C#N)C(=O)NN1CCOC1=O 862700574 583301605 /nfs/dbraw/zinc/30/16/05/583301605.db2.gz TVPNJVSDFHVENX-RXMQYKEDSA-N 0 3 183.167 -0.371 20 30 ABEDHN CC(C#N)C(=O)NN1CCOC1=O 862700575 583301718 /nfs/dbraw/zinc/30/17/18/583301718.db2.gz TVPNJVSDFHVENX-YFKPBYRVSA-N 0 3 183.167 -0.371 20 30 ABEDHN CON1CCC(N=NC(=N)N)CC1 872341433 583363050 /nfs/dbraw/zinc/36/30/50/583363050.db2.gz SJOOXMNXSBIZBY-UHFFFAOYSA-N 0 3 185.231 -0.517 20 30 ABEDHN C#CCN1[C@H](CO)CC[C@H]1CO 878883032 583415958 /nfs/dbraw/zinc/41/59/58/583415958.db2.gz FMQJVZFIOPFOGH-IUCAKERBSA-N 0 3 169.224 -0.563 20 30 ABEDHN CON(C)CCNC(=O)C(C)C#N 880642742 583437428 /nfs/dbraw/zinc/43/74/28/583437428.db2.gz QPMRJLTYGMTXGC-SSDOTTSWSA-N 0 3 185.227 -0.245 20 30 ABEDHN CON(C)CCNC(=O)C(C)C#N 880642743 583438051 /nfs/dbraw/zinc/43/80/51/583438051.db2.gz QPMRJLTYGMTXGC-ZETCQYMHSA-N 0 3 185.227 -0.245 20 30 ABEDHN C#CCOCCN(C)[C@@H]1COC[C@H]1O 886517862 583499307 /nfs/dbraw/zinc/49/93/07/583499307.db2.gz UYOQRQWRLGCAEC-NXEZZACHSA-N 0 3 199.250 -0.672 20 30 ABEDHN C#CCN(CCO)CCCO 140303067 583507812 /nfs/dbraw/zinc/50/78/12/583507812.db2.gz IMTBXBLCWWGMSP-UHFFFAOYSA-N 0 3 157.213 -0.704 20 30 ABEDHN N#CCCOCCN1CC[C@@H](O)C1 378806450 490138888 /nfs/dbraw/zinc/13/88/88/490138888.db2.gz YHPAMTSAOGARBL-SECBINFHSA-N 0 3 184.239 -0.017 20 30 ABEDHN C=C[C@H](C)NC(=O)CNCCOC 158230645 491039911 /nfs/dbraw/zinc/03/99/11/491039911.db2.gz LQFJWMNPKSGGPZ-QMMMGPOBSA-N 0 3 186.255 -0.087 20 30 ABEDHN C=C[C@@H](C)NC(=O)CNCCOC 158230786 491039936 /nfs/dbraw/zinc/03/99/36/491039936.db2.gz LQFJWMNPKSGGPZ-MRVPVSSYSA-N 0 3 186.255 -0.087 20 30 ABEDHN C=C(C)[C@H](CO)N1CC[C@@H](O)C1 306206493 491046652 /nfs/dbraw/zinc/04/66/52/491046652.db2.gz ICKXZMSVEHERAG-BDAKNGLRSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=C(C)[C@@H](CO)N1CC[C@@H](O)C1 306206496 491046655 /nfs/dbraw/zinc/04/66/55/491046655.db2.gz ICKXZMSVEHERAG-RKDXNWHRSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=C(C)[C@H](CO)N1CC[C@H](O)C1 306206495 491046672 /nfs/dbraw/zinc/04/66/72/491046672.db2.gz ICKXZMSVEHERAG-IUCAKERBSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=C(C)[C@@H](CO)N1CC[C@H](O)C1 306206494 491046726 /nfs/dbraw/zinc/04/67/26/491046726.db2.gz ICKXZMSVEHERAG-DTWKUNHWSA-N 0 3 171.240 -0.010 20 30 ABEDHN CC#CCN(C)CCC(N)=O 307561917 491064105 /nfs/dbraw/zinc/06/41/05/491064105.db2.gz JPGBXVNTKDDWIJ-UHFFFAOYSA-N 0 3 154.213 -0.183 20 30 ABEDHN COCC#CCN1CC[C@@H](CO)C1 307628581 491065867 /nfs/dbraw/zinc/06/58/67/491065867.db2.gz MLAUXYOCJJFEBO-SNVBAGLBSA-N 0 3 183.251 -0.050 20 30 ABEDHN COCC#CCN(C)C[C@H](C)O 307998894 491075396 /nfs/dbraw/zinc/07/53/96/491075396.db2.gz YBVNOBUKLFMFTI-VIFPVBQESA-N 0 3 171.240 -0.051 20 30 ABEDHN CC#CCN(CCO)C[C@@H](C)O 308108155 491078253 /nfs/dbraw/zinc/07/82/53/491078253.db2.gz ITJWSDABNWBBPX-SECBINFHSA-N 0 3 171.240 -0.315 20 30 ABEDHN CC#CCN(CCO)C[C@H](C)O 308108159 491078297 /nfs/dbraw/zinc/07/82/97/491078297.db2.gz ITJWSDABNWBBPX-VIFPVBQESA-N 0 3 171.240 -0.315 20 30 ABEDHN COCC#CCN(C)CCC(N)=O 308410846 491102305 /nfs/dbraw/zinc/10/23/05/491102305.db2.gz LMSFMWFXEXIQLW-UHFFFAOYSA-N 0 3 184.239 -0.557 20 30 ABEDHN C=CCNC(=O)CNCC1(C)COC1 308679676 491117361 /nfs/dbraw/zinc/11/73/61/491117361.db2.gz XHGAJRIRDQOFLJ-UHFFFAOYSA-N 0 3 198.266 -0.085 20 30 ABEDHN C#CCNCCNC(C)=O 48776880 1188767925 /nfs/dbraw/zinc/76/79/25/1188767925.db2.gz YOCMPHASOBQEIM-UHFFFAOYSA-N 0 3 140.186 -0.655 20 30 ABEDHN COCC[C@@H](N)C(=O)N[C@@H](C)CC#N 52810396 1188769809 /nfs/dbraw/zinc/76/98/09/1188769809.db2.gz FISMCWNEXWKVPJ-JGVFFNPUSA-N 0 3 199.254 -0.231 20 30 ABEDHN COCC[C@H](N)C(=O)N[C@@H](C)CC#N 52810398 1188770101 /nfs/dbraw/zinc/77/01/01/1188770101.db2.gz FISMCWNEXWKVPJ-YUMQZZPRSA-N 0 3 199.254 -0.231 20 30 ABEDHN COCC[C@@H](N)C(=O)N[C@H](C)CC#N 52810397 1188770655 /nfs/dbraw/zinc/77/06/55/1188770655.db2.gz FISMCWNEXWKVPJ-HTQZYQBOSA-N 0 3 199.254 -0.231 20 30 ABEDHN COCC[C@H](N)C(=O)N[C@H](C)CC#N 52810399 1188770703 /nfs/dbraw/zinc/77/07/03/1188770703.db2.gz FISMCWNEXWKVPJ-SFYZADRCSA-N 0 3 199.254 -0.231 20 30 ABEDHN CC1(C#N)CCN(C[C@H](O)CO)CC1 227865050 1188788617 /nfs/dbraw/zinc/78/86/17/1188788617.db2.gz XLONCGGYZUOYDX-VIFPVBQESA-N 0 3 198.266 -0.035 20 30 ABEDHN C=CCNC(=O)CNC[C@H](C)O 307944904 1188810101 /nfs/dbraw/zinc/81/01/01/1188810101.db2.gz HNMCJEUAHBSTIL-ZETCQYMHSA-N 0 3 172.228 -0.741 20 30 ABEDHN C=CCNC(=O)CNCCNC(C)=O 393671063 1188821471 /nfs/dbraw/zinc/82/14/71/1188821471.db2.gz HXJNZGKHQJRGSY-UHFFFAOYSA-N 0 3 199.254 -0.986 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1F 1343621535 1188839984 /nfs/dbraw/zinc/83/99/84/1188839984.db2.gz CEZIYZBCPFDTBM-PBXRRBTRSA-N 0 3 184.170 -0.201 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1F 1343621532 1188840218 /nfs/dbraw/zinc/84/02/18/1188840218.db2.gz CEZIYZBCPFDTBM-JKUQZMGJSA-N 0 3 184.170 -0.201 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1F 1343621533 1188840396 /nfs/dbraw/zinc/84/03/96/1188840396.db2.gz CEZIYZBCPFDTBM-KVQBGUIXSA-N 0 3 184.170 -0.201 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@@H]1C[C@H]1F 1343621526 1188840427 /nfs/dbraw/zinc/84/04/27/1188840427.db2.gz CEZIYZBCPFDTBM-HSUXUTPPSA-N 0 3 184.170 -0.201 20 30 ABEDHN C#CCCCN(C)CC(N)=O 161093892 697664075 /nfs/dbraw/zinc/66/40/75/697664075.db2.gz LKZZCNRYNMSMEO-UHFFFAOYSA-N 0 3 154.213 -0.183 20 30 ABEDHN C=CCNC(=O)[C@H](CN)OC 227346056 697696282 /nfs/dbraw/zinc/69/62/82/697696282.db2.gz YQGDGFPQTMYJMA-LURJTMIESA-N 0 3 158.201 -0.738 20 30 ABEDHN N=C(N)NN=Cc1ccc(O)c(O)c1 252448355 697714538 /nfs/dbraw/zinc/71/45/38/697714538.db2.gz VTXVZIANGFISEE-UHFFFAOYSA-N 0 3 194.194 -0.085 20 30 ABEDHN C#CCN(C)C[C@@H](O)COCC 379335989 697828973 /nfs/dbraw/zinc/82/89/73/697828973.db2.gz XYSPNUCVOGPGDZ-SECBINFHSA-N 0 3 171.240 -0.051 20 30 ABEDHN C#CCN(C)C[C@H](O)COCC 379335990 697829502 /nfs/dbraw/zinc/82/95/02/697829502.db2.gz XYSPNUCVOGPGDZ-VIFPVBQESA-N 0 3 171.240 -0.051 20 30 ABEDHN C#CCNC(=O)[C@H](N)CC1CC1 379336505 697829579 /nfs/dbraw/zinc/82/95/79/697829579.db2.gz QSEIVSFJZFQXTJ-MRVPVSSYSA-N 0 3 166.224 -0.137 20 30 ABEDHN C#CCN(CC)CCOCCO 379339228 697832851 /nfs/dbraw/zinc/83/28/51/697832851.db2.gz ZLJVSHBKJYNGOT-UHFFFAOYSA-N 0 3 171.240 -0.050 20 30 ABEDHN N#CC[C@@H](O)CN1CCC[C@H]1CO 379371769 697849162 /nfs/dbraw/zinc/84/91/62/697849162.db2.gz IJYLQAKADWHFCT-DTWKUNHWSA-N 0 3 184.239 -0.282 20 30 ABEDHN N#CC[C@@H](O)CN1CCC[C@@H]1CO 379371775 697849383 /nfs/dbraw/zinc/84/93/83/697849383.db2.gz IJYLQAKADWHFCT-RKDXNWHRSA-N 0 3 184.239 -0.282 20 30 ABEDHN C#C[C@@H](C)N(C)CC1(CO)COC1 379405719 697881061 /nfs/dbraw/zinc/88/10/61/697881061.db2.gz USJAGCNAOHJPRO-SECBINFHSA-N 0 3 183.251 -0.051 20 30 ABEDHN CC(C)N(CCO)C[C@H](O)CC#N 379404293 697879172 /nfs/dbraw/zinc/87/91/72/697879172.db2.gz RENTXFGLUDDPFL-SECBINFHSA-N 0 3 186.255 -0.036 20 30 ABEDHN C#C[C@H](C)N(C)CC1(CO)COC1 379405720 697880996 /nfs/dbraw/zinc/88/09/96/697880996.db2.gz USJAGCNAOHJPRO-VIFPVBQESA-N 0 3 183.251 -0.051 20 30 ABEDHN C#CCN(C)CCCNC(=O)NC 382216189 697921266 /nfs/dbraw/zinc/92/12/66/697921266.db2.gz LUXAIVVOTASMPC-UHFFFAOYSA-N 0 3 183.255 -0.130 20 30 ABEDHN C=CCN(C[C@H](O)CO)C1CC1 388394228 697958948 /nfs/dbraw/zinc/95/89/48/697958948.db2.gz FZOHHGYUQWTEKI-VIFPVBQESA-N 0 3 171.240 -0.010 20 30 ABEDHN C#C[C@@H](C)N(C)CCOCCO 388399991 697960690 /nfs/dbraw/zinc/96/06/90/697960690.db2.gz MTKMJSBMAPLBDY-SECBINFHSA-N 0 3 171.240 -0.051 20 30 ABEDHN C#C[C@H](C)N(C)CCOCCO 388399992 697960719 /nfs/dbraw/zinc/96/07/19/697960719.db2.gz MTKMJSBMAPLBDY-VIFPVBQESA-N 0 3 171.240 -0.051 20 30 ABEDHN COc1cccc(C=NNC(=N)N)n1 389159349 698004544 /nfs/dbraw/zinc/00/45/44/698004544.db2.gz LLDIJAQHDSAMRR-UHFFFAOYSA-N 0 3 193.210 -0.093 20 30 ABEDHN COc1ccc(C=NNC(=N)N)cn1 389155029 698004671 /nfs/dbraw/zinc/00/46/71/698004671.db2.gz MGYDICOHFSKRJM-UHFFFAOYSA-N 0 3 193.210 -0.093 20 30 ABEDHN C#CCNC(=O)CNC[C@H]1CCCO1 389296489 698007735 /nfs/dbraw/zinc/00/77/35/698007735.db2.gz KFZUDBMMUYFBDU-SECBINFHSA-N 0 3 196.250 -0.496 20 30 ABEDHN C#CCNC(=O)CNC[C@@H]1CCCO1 389296494 698007780 /nfs/dbraw/zinc/00/77/80/698007780.db2.gz KFZUDBMMUYFBDU-VIFPVBQESA-N 0 3 196.250 -0.496 20 30 ABEDHN C#CCN1C[C@H](O)C[C@]1(C)CO 606250011 698046357 /nfs/dbraw/zinc/04/63/57/698046357.db2.gz JKIQTVAJCGBZHR-RKDXNWHRSA-N 0 3 169.224 -0.563 20 30 ABEDHN C#CCN1C[C@@H](O)C[C@@]1(C)CO 606250010 698046409 /nfs/dbraw/zinc/04/64/09/698046409.db2.gz JKIQTVAJCGBZHR-IUCAKERBSA-N 0 3 169.224 -0.563 20 30 ABEDHN C#CCN1C[C@@H](O)C[C@]1(C)CO 606250009 698046451 /nfs/dbraw/zinc/04/64/51/698046451.db2.gz JKIQTVAJCGBZHR-DTWKUNHWSA-N 0 3 169.224 -0.563 20 30 ABEDHN C#CCN1C[C@H](O)C[C@@]1(C)CO 606250008 698046528 /nfs/dbraw/zinc/04/65/28/698046528.db2.gz JKIQTVAJCGBZHR-BDAKNGLRSA-N 0 3 169.224 -0.563 20 30 ABEDHN C#CC[C@@H](CO)NCc1cncn1C 717758862 698064710 /nfs/dbraw/zinc/06/47/10/698064710.db2.gz CSJXZRUJFGKCAP-VIFPVBQESA-N 0 3 193.250 -0.106 20 30 ABEDHN C#CC[C@H](CO)NCc1cncn1C 717758861 698064846 /nfs/dbraw/zinc/06/48/46/698064846.db2.gz CSJXZRUJFGKCAP-SECBINFHSA-N 0 3 193.250 -0.106 20 30 ABEDHN C=CCCN1C[C@@H](O)[C@H](NC(C)=O)C1 1076657058 698193977 /nfs/dbraw/zinc/19/39/77/698193977.db2.gz UVHXMTIHYBDAHB-NXEZZACHSA-N 0 3 198.266 -0.256 20 30 ABEDHN C=CCCN1C[C@H](O)[C@H](NC(C)=O)C1 1083296534 698194825 /nfs/dbraw/zinc/19/48/25/698194825.db2.gz UVHXMTIHYBDAHB-ZJUUUORDSA-N 0 3 198.266 -0.256 20 30 ABEDHN CC(C#N)C(=O)N1CCNC(=O)[C@H]1C 82476076 136410601 /nfs/dbraw/zinc/41/06/01/136410601.db2.gz SMCCZQBAIKTIKK-RNFRBKRXSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N1CC(N(C)C)C1 307106792 136422107 /nfs/dbraw/zinc/42/21/07/136422107.db2.gz YQWDZPXSWYVDPG-SSDOTTSWSA-N 0 3 181.239 -0.082 20 30 ABEDHN CN[C@@H](C)/C(N)=N/O 70603445 343501946 /nfs/dbraw/zinc/50/19/46/343501946.db2.gz MQFRJRVQIJAFFM-VKHMYHEASA-N 0 3 117.152 -0.659 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H](C)CO 84901363 343638505 /nfs/dbraw/zinc/63/85/05/343638505.db2.gz OLRIFSXFGGWMAN-RQJHMYQMSA-N 0 3 170.212 -0.109 20 30 ABEDHN CC(C#N)C(=O)NC[C@H](C)CO 84901365 343638565 /nfs/dbraw/zinc/63/85/65/343638565.db2.gz OLRIFSXFGGWMAN-NKWVEPMBSA-N 0 3 170.212 -0.109 20 30 ABEDHN C#CCC[C@H](N)C(N)=O 34518948 166018368 /nfs/dbraw/zinc/01/83/68/166018368.db2.gz WIJLSVPWVARZEW-YFKPBYRVSA-N 0 3 126.159 -0.788 20 30 ABEDHN C#CCC[C@@H](N)C(N)=O 34518949 166019022 /nfs/dbraw/zinc/01/90/22/166019022.db2.gz WIJLSVPWVARZEW-RXMQYKEDSA-N 0 3 126.159 -0.788 20 30 ABEDHN C#CCNC(=O)C(C)(C)N 40920352 166020783 /nfs/dbraw/zinc/02/07/83/166020783.db2.gz SHAFOGBKHBSCBC-UHFFFAOYSA-N 0 3 140.186 -0.527 20 30 ABEDHN C#CCNCCN(C)C 20033282 166021864 /nfs/dbraw/zinc/02/18/64/166021864.db2.gz ZZXKCTQNGMSDPR-UHFFFAOYSA-N 0 3 126.203 -0.229 20 30 ABEDHN C#CCNC1CCS(=O)(=O)CC1 35652064 166022486 /nfs/dbraw/zinc/02/24/86/166022486.db2.gz XOEUGSGDEBNUAB-UHFFFAOYSA-N 0 3 187.264 -0.214 20 30 ABEDHN C#CCn1cc(CN)cn1 73711507 166035532 /nfs/dbraw/zinc/03/55/32/166035532.db2.gz GQVPFJHYBONZJT-UHFFFAOYSA-N 0 3 135.170 -0.025 20 30 in-vitro ABEDHN C=C(C)CN(CCO)CCO 2032860 166121382 /nfs/dbraw/zinc/12/13/82/166121382.db2.gz ZBJKLPPGQQDFPX-UHFFFAOYSA-N 0 3 159.229 -0.151 20 30 ABEDHN C=C(CC)CN1C[C@@H](O)[C@H](O)C1 232823163 166133678 /nfs/dbraw/zinc/13/36/78/166133678.db2.gz ZUYVAQYIWCWIPV-RKDXNWHRSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=C(CC)CN1C[C@H](O)[C@@H](O)C1 232823322 166134029 /nfs/dbraw/zinc/13/40/29/166134029.db2.gz ZUYVAQYIWCWIPV-IUCAKERBSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=CCCNCC(N)=O 70591474 166167543 /nfs/dbraw/zinc/16/75/43/166167543.db2.gz KKXSDFVGZDXGNZ-UHFFFAOYSA-N 0 3 128.175 -0.363 20 30 ABEDHN C=CCN(C)C(=O)CNC 77260392 166172513 /nfs/dbraw/zinc/17/25/13/166172513.db2.gz QGSMQDOZNQNHOF-UHFFFAOYSA-N 0 3 142.202 -0.150 20 30 ABEDHN C=CCN(C)CC(=O)N1CCNCC1 38031403 166173508 /nfs/dbraw/zinc/17/35/08/166173508.db2.gz OZASTOYJHSUFQV-UHFFFAOYSA-N 0 3 197.282 -0.464 20 30 ABEDHN C=CCN(C)C(=O)[C@H](C)N 77260398 166173559 /nfs/dbraw/zinc/17/35/59/166173559.db2.gz SRRLFFVHFPTNCD-LURJTMIESA-N 0 3 142.202 -0.022 20 30 ABEDHN C=CCN(C)C(=O)CN1CCNCC1 77296271 166173580 /nfs/dbraw/zinc/17/35/80/166173580.db2.gz MZTJCCRSYCKEGC-UHFFFAOYSA-N 0 3 197.282 -0.464 20 30 ABEDHN C=CCN(C)C(=O)[C@@H](C)N 77260399 166174439 /nfs/dbraw/zinc/17/44/39/166174439.db2.gz SRRLFFVHFPTNCD-ZCFIWIBFSA-N 0 3 142.202 -0.022 20 30 ABEDHN C=CCN1C[C@@H](O)[C@H](O)C1 135744568 166180996 /nfs/dbraw/zinc/18/09/96/166180996.db2.gz HRBXGVGYORAILE-RNFRBKRXSA-N 0 3 143.186 -0.790 20 30 ABEDHN C=CCNC(=O)[C@@H](C)N1CCNCC1 19976875 166182073 /nfs/dbraw/zinc/18/20/73/166182073.db2.gz ASFMJWCSRPSEEF-SECBINFHSA-N 0 3 197.282 -0.418 20 30 ABEDHN C=CCNC(=O)C1(N)CC1 83339478 166182652 /nfs/dbraw/zinc/18/26/52/166182652.db2.gz XQCLWMUYTFWZTI-UHFFFAOYSA-N 0 3 140.186 -0.220 20 30 ABEDHN C=CCNC(=O)[C@H](C)N1CCNCC1 19976878 166185757 /nfs/dbraw/zinc/18/57/57/166185757.db2.gz ASFMJWCSRPSEEF-VIFPVBQESA-N 0 3 197.282 -0.418 20 30 ABEDHN C=CC[C@@H](N)C(N)=O 34115119 166200462 /nfs/dbraw/zinc/20/04/62/166200462.db2.gz MHCFJYPAEKWGBR-SCSAIBSYSA-N 0 3 114.148 -0.625 20 30 ABEDHN C=CC[C@H](N)C(N)=O 34115118 166203395 /nfs/dbraw/zinc/20/33/95/166203395.db2.gz MHCFJYPAEKWGBR-BYPYZUCNSA-N 0 3 114.148 -0.625 20 30 ABEDHN CC#CCCN1C[C@H](O)[C@@H](O)C1 232450785 166226796 /nfs/dbraw/zinc/22/67/96/166226796.db2.gz BHWKMFUQLZBOIW-IUCAKERBSA-N 0 3 169.224 -0.563 20 30 ABEDHN CC#CCCN1C[C@@H](O)[C@H](O)C1 232450701 166226849 /nfs/dbraw/zinc/22/68/49/166226849.db2.gz BHWKMFUQLZBOIW-RKDXNWHRSA-N 0 3 169.224 -0.563 20 30 ABEDHN CCN(CC(=O)NC)C(=O)C(C)C#N 44824771 167154583 /nfs/dbraw/zinc/15/45/83/167154583.db2.gz OMZMGSDCDIEDTQ-ZETCQYMHSA-N 0 3 197.238 -0.259 20 30 ABEDHN CCN(CC(=O)NC)C(=O)C(C)C#N 44824772 167154728 /nfs/dbraw/zinc/15/47/28/167154728.db2.gz OMZMGSDCDIEDTQ-SSDOTTSWSA-N 0 3 197.238 -0.259 20 30 ABEDHN CCN(CCO)C(=O)C(C)C#N 44823858 167183319 /nfs/dbraw/zinc/18/33/19/167183319.db2.gz SWXMWCOBWJKWQP-SSDOTTSWSA-N 0 3 170.212 -0.013 20 30 ABEDHN CCN(CCO)C(=O)C(C)C#N 44823857 167185320 /nfs/dbraw/zinc/18/53/20/167185320.db2.gz SWXMWCOBWJKWQP-ZETCQYMHSA-N 0 3 170.212 -0.013 20 30 ABEDHN CCNC(=O)CN(C)C(=O)C(C)C#N 44826145 167232600 /nfs/dbraw/zinc/23/26/00/167232600.db2.gz MTVGBXPNFZAFFB-SSDOTTSWSA-N 0 3 197.238 -0.259 20 30 ABEDHN CCNC(=O)CN(C)C(=O)C(C)C#N 44826144 167234785 /nfs/dbraw/zinc/23/47/85/167234785.db2.gz MTVGBXPNFZAFFB-ZETCQYMHSA-N 0 3 197.238 -0.259 20 30 ABEDHN CCNC(=O)CNC(=O)C(C)C#N 44823221 167238554 /nfs/dbraw/zinc/23/85/54/167238554.db2.gz KFLCISPWENRLAT-LURJTMIESA-N 0 3 183.211 -0.602 20 30 ABEDHN CCNC(=O)CNC(=O)C(C)C#N 44823222 167239025 /nfs/dbraw/zinc/23/90/25/167239025.db2.gz KFLCISPWENRLAT-ZCFIWIBFSA-N 0 3 183.211 -0.602 20 30 ABEDHN CCNC(=O)[C@@H](C)NC(=O)C(C)C#N 44825311 167245738 /nfs/dbraw/zinc/24/57/38/167245738.db2.gz MFXFRUUVLBTMSI-NKWVEPMBSA-N 0 3 197.238 -0.213 20 30 ABEDHN CCNC(=O)[C@@H](C)NC(=O)C(C)C#N 44825313 167248150 /nfs/dbraw/zinc/24/81/50/167248150.db2.gz MFXFRUUVLBTMSI-RNFRBKRXSA-N 0 3 197.238 -0.213 20 30 ABEDHN CCNC(=O)[C@H](C)NC(=O)C(C)C#N 44825314 167248927 /nfs/dbraw/zinc/24/89/27/167248927.db2.gz MFXFRUUVLBTMSI-RQJHMYQMSA-N 0 3 197.238 -0.213 20 30 ABEDHN CCNC(=O)[C@H](C)NC(=O)C(C)C#N 44825312 167250124 /nfs/dbraw/zinc/25/01/24/167250124.db2.gz MFXFRUUVLBTMSI-BQBZGAKWSA-N 0 3 197.238 -0.213 20 30 ABEDHN CCOC(=O)C#CCN 95883834 167321355 /nfs/dbraw/zinc/32/13/55/167321355.db2.gz NQCYDACYMXBVAN-UHFFFAOYSA-N 0 3 127.143 -0.488 20 30 ABEDHN COC(=O)CCNC(=O)C(C)C#N 44824113 168086870 /nfs/dbraw/zinc/08/68/70/168086870.db2.gz OBQWPSUATHMMQE-LURJTMIESA-N 0 3 184.195 -0.175 20 30 ABEDHN COC(=O)CCNC(=O)C(C)C#N 44824114 168087847 /nfs/dbraw/zinc/08/78/47/168087847.db2.gz OBQWPSUATHMMQE-ZCFIWIBFSA-N 0 3 184.195 -0.175 20 30 ABEDHN COCCNC(=O)C(C)C#N 44808763 168165764 /nfs/dbraw/zinc/16/57/64/168165764.db2.gz XETRAUXYFKIHBE-ZCFIWIBFSA-N 0 3 156.185 -0.091 20 30 ABEDHN COCCNC(=O)C(C)C#N 44808762 168166560 /nfs/dbraw/zinc/16/65/60/168166560.db2.gz XETRAUXYFKIHBE-LURJTMIESA-N 0 3 156.185 -0.091 20 30 ABEDHN CC(C#N)C(=O)N1CCNC(=O)C1 44811867 168317362 /nfs/dbraw/zinc/31/73/62/168317362.db2.gz XASBMZQIJBMVLN-LURJTMIESA-N 0 3 181.195 -0.896 20 30 ABEDHN CC(C#N)C(=O)N1CCN(C)CC1 44808751 168317449 /nfs/dbraw/zinc/31/74/49/168317449.db2.gz NRILIBOQGKGQPZ-QMMMGPOBSA-N 0 3 181.239 -0.080 20 30 ABEDHN CC(C#N)C(=O)N(C)CC(=O)N(C)C 44822603 168317491 /nfs/dbraw/zinc/31/74/91/168317491.db2.gz OOTHKPXOPBYZKZ-ZETCQYMHSA-N 0 3 197.238 -0.307 20 30 ABEDHN CC(C#N)C(=O)NCCCC(N)=O 44823721 168317696 /nfs/dbraw/zinc/31/76/96/168317696.db2.gz BVGXIKALSJSGCX-LURJTMIESA-N 0 3 183.211 -0.472 20 30 ABEDHN CC(C#N)C(=O)N1CCC[C@H]1C(N)=O 44813736 168317717 /nfs/dbraw/zinc/31/77/17/168317717.db2.gz IBRZAYUVOUEFHD-BQBZGAKWSA-N 0 3 195.222 -0.378 20 30 ABEDHN CC(C#N)C(=O)NCC(=O)N(C)C 44822480 168317724 /nfs/dbraw/zinc/31/77/24/168317724.db2.gz YJLKFGUYJYQLEC-LURJTMIESA-N 0 3 183.211 -0.650 20 30 ABEDHN CC(C#N)C(=O)NCCC(N)=O 44823127 168317748 /nfs/dbraw/zinc/31/77/48/168317748.db2.gz CWICLRBDEMKFOB-YFKPBYRVSA-N 0 3 169.184 -0.862 20 30 ABEDHN CC(C#N)C(=O)N(C)C[C@@H](C)O 51839002 168317753 /nfs/dbraw/zinc/31/77/53/168317753.db2.gz UAHWKLCJHIVZTJ-NKWVEPMBSA-N 0 3 170.212 -0.015 20 30 ABEDHN CC(C#N)C(=O)N(C)CC(N)=O 44822581 168317791 /nfs/dbraw/zinc/31/77/91/168317791.db2.gz NRYDBOWRRBIGQU-YFKPBYRVSA-N 0 3 169.184 -0.910 20 30 ABEDHN CC(C#N)C(=O)N1CCC[C@@H]1C(N)=O 44813730 168317879 /nfs/dbraw/zinc/31/78/79/168317879.db2.gz IBRZAYUVOUEFHD-NKWVEPMBSA-N 0 3 195.222 -0.378 20 30 ABEDHN C[C@@H](C#N)C(=O)NCCN(C)C 44808849 168318065 /nfs/dbraw/zinc/31/80/65/168318065.db2.gz FVQWAVIVUGDAGU-ZETCQYMHSA-N 0 3 169.228 -0.176 20 30 ABEDHN CC(C#N)C(=O)NCCO 44824023 168318291 /nfs/dbraw/zinc/31/82/91/168318291.db2.gz UGYJAKFPNROMKW-YFKPBYRVSA-N 0 3 142.158 -0.745 20 30 ABEDHN CC(C#N)C(=O)NCC(=O)NC1CC1 44823254 168318410 /nfs/dbraw/zinc/31/84/10/168318410.db2.gz ZPYPYNNXWLMJRK-LURJTMIESA-N 0 3 195.222 -0.459 20 30 ABEDHN CC(C#N)C(=O)NCCCO 52855585 168318452 /nfs/dbraw/zinc/31/84/52/168318452.db2.gz WJHLXPLPMAODIF-LURJTMIESA-N 0 3 156.185 -0.355 20 30 ABEDHN CC(C#N)C(=O)N(C)CCO 44823846 168318723 /nfs/dbraw/zinc/31/87/23/168318723.db2.gz BVVKCJGMIXFCOB-LURJTMIESA-N 0 3 156.185 -0.403 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H]1COCCO1 44823932 168319737 /nfs/dbraw/zinc/31/97/37/168319737.db2.gz UNANSXRYLUENPB-JGVFFNPUSA-N 0 3 198.222 -0.322 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)C(N)=O 44823070 168319890 /nfs/dbraw/zinc/31/98/90/168319890.db2.gz XELXLVPKKMMVKB-WHFBIAKZSA-N 0 3 169.184 -0.864 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)C(=O)N(C)C 44825009 168319983 /nfs/dbraw/zinc/31/99/83/168319983.db2.gz YJGQBOMYISKPKP-NKWVEPMBSA-N 0 3 197.238 -0.261 20 30 ABEDHN CC(C#N)C(=O)NC[C@H]1COCCO1 44823934 168320075 /nfs/dbraw/zinc/32/00/75/168320075.db2.gz UNANSXRYLUENPB-YUMQZZPRSA-N 0 3 198.222 -0.322 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)C(N)=O 44823072 168320493 /nfs/dbraw/zinc/32/04/93/168320493.db2.gz XELXLVPKKMMVKB-CRCLSJGQSA-N 0 3 169.184 -0.864 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)C(=O)N(C)C 44825007 168320604 /nfs/dbraw/zinc/32/06/04/168320604.db2.gz YJGQBOMYISKPKP-BQBZGAKWSA-N 0 3 197.238 -0.261 20 30 ABEDHN CC(C#N)C(=O)NCc1nncn1C 50419726 168320721 /nfs/dbraw/zinc/32/07/21/168320721.db2.gz CRCNOLHYOPNKNZ-LURJTMIESA-N 0 3 193.210 -0.409 20 30 ABEDHN CC(C#N)C(=O)N(C)C[C@@H](C)O 51839005 168392106 /nfs/dbraw/zinc/39/21/06/168392106.db2.gz UAHWKLCJHIVZTJ-RNFRBKRXSA-N 0 3 170.212 -0.015 20 30 ABEDHN CC(C#N)C(=O)N1CCNC(=O)C1 44811869 168507102 /nfs/dbraw/zinc/50/71/02/168507102.db2.gz XASBMZQIJBMVLN-ZCFIWIBFSA-N 0 3 181.195 -0.896 20 30 ABEDHN CC(C#N)C(=O)N(C)C[C@H](C)O 51839000 168575935 /nfs/dbraw/zinc/57/59/35/168575935.db2.gz UAHWKLCJHIVZTJ-BQBZGAKWSA-N 0 3 170.212 -0.015 20 30 ABEDHN NC(=[NH2+])C[S-] 5178410 169135880 /nfs/dbraw/zinc/13/58/80/169135880.db2.gz UFBPLMUNCVFBOH-UHFFFAOYSA-N 0 3 90.151 -0.148 20 30 ABEDHN N=C(N)Nc1[nH]cnc1[N+](=O)[O-] 39133211 169167760 /nfs/dbraw/zinc/16/77/60/169167760.db2.gz WQUZHUKQQZMTLF-UHFFFAOYSA-N 0 3 170.132 -0.777 20 30 ABEDHN N=C(N)Nc1ncccn1 13436468 169168073 /nfs/dbraw/zinc/16/80/73/169168073.db2.gz FRQBQBUHPNYTGS-UHFFFAOYSA-N 0 3 137.146 -0.619 20 30 in-vitro ABEDHN C#CCNC(=O)[C@@H](C)N[C@@H](CC)CO 35188263 171011768 /nfs/dbraw/zinc/01/17/68/171011768.db2.gz QRLXGMAJAJRUCI-BDAKNGLRSA-N 0 3 198.266 -0.515 20 30 ABEDHN C#CCNC(=O)[C@H](C)N[C@H](CC)CO 35188262 171012230 /nfs/dbraw/zinc/01/22/30/171012230.db2.gz QRLXGMAJAJRUCI-DTWKUNHWSA-N 0 3 198.266 -0.515 20 30 ABEDHN C#CCNC(=O)[C@@H](C)N[C@H](CC)CO 35188264 171012419 /nfs/dbraw/zinc/01/24/19/171012419.db2.gz QRLXGMAJAJRUCI-RKDXNWHRSA-N 0 3 198.266 -0.515 20 30 ABEDHN C#CCNC(=O)[C@H](C)N[C@@H](CC)CO 35188261 171012452 /nfs/dbraw/zinc/01/24/52/171012452.db2.gz QRLXGMAJAJRUCI-IUCAKERBSA-N 0 3 198.266 -0.515 20 30 ABEDHN C#CCNC(=O)[C@@H](N)CC 36871448 171038411 /nfs/dbraw/zinc/03/84/11/171038411.db2.gz PGLNCWWAVMTMLK-LURJTMIESA-N 0 3 140.186 -0.527 20 30 ABEDHN C#CCNC(=O)[C@@H](C)NCC 20363995 171038724 /nfs/dbraw/zinc/03/87/24/171038724.db2.gz LORAAOUWSHRDTC-SSDOTTSWSA-N 0 3 154.213 -0.266 20 30 ABEDHN C#CCNC(=O)[C@H](N)CC 36871449 171038760 /nfs/dbraw/zinc/03/87/60/171038760.db2.gz PGLNCWWAVMTMLK-ZCFIWIBFSA-N 0 3 140.186 -0.527 20 30 ABEDHN C#CCNC(=O)CNC1CC1 37390287 171064177 /nfs/dbraw/zinc/06/41/77/171064177.db2.gz UEBSXDLCFCDODW-UHFFFAOYSA-N 0 3 152.197 -0.512 20 30 ABEDHN N#Cc1ncc(CN)cn1 39052121 171071480 /nfs/dbraw/zinc/07/14/80/171071480.db2.gz KSWGPGWIHUIGJM-UHFFFAOYSA-N 0 3 134.142 -0.193 20 30 ABEDHN NCC#Cc1cn[nH]c1 43461290 171087879 /nfs/dbraw/zinc/08/78/79/171087879.db2.gz AIORYBWZWDPAJI-UHFFFAOYSA-N 0 3 121.143 -0.280 20 30 ABEDHN NCC#Cc1cnccn1 68576117 171098909 /nfs/dbraw/zinc/09/89/09/171098909.db2.gz APWGPWSTUZZWOR-UHFFFAOYSA-N 0 3 133.154 -0.213 20 30 ABEDHN N#CCCCN(CCO)CCO 40420172 171104157 /nfs/dbraw/zinc/10/41/57/171104157.db2.gz PAQKPMXUZKPXPA-UHFFFAOYSA-N 0 3 172.228 -0.423 20 30 ABEDHN C#CCNC(=O)[C@@H](C)NC1CC1 20365367 171169703 /nfs/dbraw/zinc/16/97/03/171169703.db2.gz MJFLBMBSXXBFNE-SSDOTTSWSA-N 0 3 166.224 -0.124 20 30 ABEDHN C#CCNC(=O)[C@H](C)NC1CC1 20365369 171169713 /nfs/dbraw/zinc/16/97/13/171169713.db2.gz MJFLBMBSXXBFNE-ZETCQYMHSA-N 0 3 166.224 -0.124 20 30 ABEDHN C#CCCN(CCO)CCO 49832402 171192336 /nfs/dbraw/zinc/19/23/36/171192336.db2.gz XMSFUDAXEGRCAU-UHFFFAOYSA-N 0 3 157.213 -0.704 20 30 ABEDHN NCC#Cc1cncnc1 52886544 171194423 /nfs/dbraw/zinc/19/44/23/171194423.db2.gz PWJBQSQAIAWKMS-UHFFFAOYSA-N 0 3 133.154 -0.213 20 30 ABEDHN CC(C)OC(=O)C#CCN 95883835 171198334 /nfs/dbraw/zinc/19/83/34/171198334.db2.gz DJQIDUUPDWEMLK-UHFFFAOYSA-N 0 3 141.170 -0.100 20 30 ABEDHN CC#CC[C@@H](N)C(N)=O 13352525 171206556 /nfs/dbraw/zinc/20/65/56/171206556.db2.gz ZMSILOFEEFOFNX-RXMQYKEDSA-N 0 3 126.159 -0.788 20 30 ABEDHN CC#CC[C@H](N)C(N)=O 13352522 171206959 /nfs/dbraw/zinc/20/69/59/171206959.db2.gz ZMSILOFEEFOFNX-YFKPBYRVSA-N 0 3 126.159 -0.788 20 30 ABEDHN C#CCNC(=O)[C@H](C)NCC 20363993 171211163 /nfs/dbraw/zinc/21/11/63/171211163.db2.gz LORAAOUWSHRDTC-ZETCQYMHSA-N 0 3 154.213 -0.266 20 30 ABEDHN CC(C#N)C(=O)NCC(C)(C)C(N)=O 226934161 344517468 /nfs/dbraw/zinc/51/74/68/344517468.db2.gz CSYSXIVQSSMELB-ZCFIWIBFSA-N 0 3 197.238 -0.226 20 30 ABEDHN CCN(C)C(=O)CNC(=O)C(C)C#N 229601940 344607228 /nfs/dbraw/zinc/60/72/28/344607228.db2.gz DEAQQQBREUPGOB-ZETCQYMHSA-N 0 3 197.238 -0.259 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1CNC(=O)C1 230655608 344638182 /nfs/dbraw/zinc/63/81/82/344638182.db2.gz FWLUBXOMQBSYRB-NTSWFWBYSA-N 0 3 181.195 -0.849 20 30 ABEDHN CC(C#N)C(=O)NCC(F)(F)CO 231902275 344664134 /nfs/dbraw/zinc/66/41/34/344664134.db2.gz FPORGBUTWNFRJQ-RXMQYKEDSA-N 0 3 192.165 -0.110 20 30 ABEDHN CO[C@@H](C)C(C)N=NC(=N)N 252712082 344909773 /nfs/dbraw/zinc/90/97/73/344909773.db2.gz LKNAOZWCPPJCJS-YFKPBYRVSA-N 0 3 158.205 -0.120 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1COC[C@@H]1O 306214174 345104412 /nfs/dbraw/zinc/10/44/12/345104412.db2.gz WNIHYRKCVQBVBG-QYNIQEEDSA-N 0 3 184.195 -0.978 20 30 ABEDHN N[C@H](CC1CC1)C(=O)NO 306472461 345336159 /nfs/dbraw/zinc/33/61/59/345336159.db2.gz DHKZCYBFJNRRAO-RXMQYKEDSA-N 0 3 144.174 -0.381 20 30 ABEDHN CC(C#N)C(=O)NCCN1CCC1 379398707 346516451 /nfs/dbraw/zinc/51/64/51/346516451.db2.gz YHAXIZYLTLPLOM-QMMMGPOBSA-N 0 3 181.239 -0.032 20 30 ABEDHN Cc1[nH]cnc1C=NNC(=N)N 379338918 346503704 /nfs/dbraw/zinc/50/37/04/346503704.db2.gz RUXGVVWGDQRCRZ-UHFFFAOYSA-N 0 3 166.188 -0.465 20 30 ABEDHN CCCN(CC(N)=O)C(=O)C(C)C#N 389369001 346573071 /nfs/dbraw/zinc/57/30/71/346573071.db2.gz WRLCIFVVLGWPSG-ZETCQYMHSA-N 0 3 197.238 -0.130 20 30 ABEDHN CO[C@@H]1CN(C(=O)C(C)C#N)CCO1 597541358 346888677 /nfs/dbraw/zinc/88/86/77/346888677.db2.gz SJCNTELHQOGVAA-YUMQZZPRSA-N 0 3 198.222 -0.023 20 30 ABEDHN C=C[C@@H](O)C(=O)NCC1(N(C)C)CC1 616340511 347093259 /nfs/dbraw/zinc/09/32/59/347093259.db2.gz CKDSIPSJEYYJKR-MRVPVSSYSA-N 0 3 198.266 -0.256 20 30 ABEDHN CNC(=O)C1CN(C(=O)C(C)C#N)C1 306565986 351946472 /nfs/dbraw/zinc/94/64/72/351946472.db2.gz YGBYIGVARRDKQE-LURJTMIESA-N 0 3 195.222 -0.650 20 30 ABEDHN CNC(=O)C1CN(C(=O)C(C)C#N)C1 306565987 351946477 /nfs/dbraw/zinc/94/64/77/351946477.db2.gz YGBYIGVARRDKQE-ZCFIWIBFSA-N 0 3 195.222 -0.650 20 30 ABEDHN N#C[C@@H]1COCC[C@H]1N 257820872 325637296 /nfs/dbraw/zinc/63/72/96/325637296.db2.gz DTBGPVYZWBKIGF-PHDIDXHHSA-N 0 3 126.159 -0.126 20 30 ABEDHN N#C[C@H]1COCC[C@@H]1N 257820875 325637301 /nfs/dbraw/zinc/63/73/01/325637301.db2.gz DTBGPVYZWBKIGF-WDSKDSINSA-N 0 3 126.159 -0.126 20 30 ABEDHN N#C[C@H]1COCC[C@H]1N 257820870 325637338 /nfs/dbraw/zinc/63/73/38/325637338.db2.gz DTBGPVYZWBKIGF-NTSWFWBYSA-N 0 3 126.159 -0.126 20 30 ABEDHN CC#CCN1C[C@@H](CO)[C@H](CO)C1 528608232 325659571 /nfs/dbraw/zinc/65/95/71/325659571.db2.gz ZWHIEZKFVLNTFA-UWVGGRQHSA-N 0 3 183.251 -0.458 20 30 ABEDHN C=CCN1C[C@@H](CO)[C@H](CO)C1 528604984 325659730 /nfs/dbraw/zinc/65/97/30/325659730.db2.gz JPXKBESURATKLB-IUCAKERBSA-N 0 3 171.240 -0.295 20 30 ABEDHN CCC(C#N)C(=O)NCC(=O)OC 44810620 343269441 /nfs/dbraw/zinc/26/94/41/343269441.db2.gz JASFBWYJUWNUDY-ZCFIWIBFSA-N 0 3 184.195 -0.175 20 30 ABEDHN CC(C#N)C(=O)N1CCN(C)CC1 44808752 343269453 /nfs/dbraw/zinc/26/94/53/343269453.db2.gz NRILIBOQGKGQPZ-MRVPVSSYSA-N 0 3 181.239 -0.080 20 30 ABEDHN CC(C#N)C(=O)N1CCC[C@H]1C(N)=O 44813739 343269858 /nfs/dbraw/zinc/26/98/58/343269858.db2.gz IBRZAYUVOUEFHD-RQJHMYQMSA-N 0 3 195.222 -0.378 20 30 ABEDHN CC#CCN(C)C[C@H](O)COC 51666373 343291372 /nfs/dbraw/zinc/29/13/72/343291372.db2.gz AQXVNOIKNBBZBV-VIFPVBQESA-N 0 3 171.240 -0.051 20 30 ABEDHN CC#CCN(C)C[C@@H](O)COC 51666375 343291470 /nfs/dbraw/zinc/29/14/70/343291470.db2.gz AQXVNOIKNBBZBV-SECBINFHSA-N 0 3 171.240 -0.051 20 30 ABEDHN CC(C#N)C(=O)N(C)C[C@H](C)O 51839003 343294371 /nfs/dbraw/zinc/29/43/71/343294371.db2.gz UAHWKLCJHIVZTJ-RQJHMYQMSA-N 0 3 170.212 -0.015 20 30 ABEDHN C[C@@H](/C(N)=N/O)N1CCNCC1 59327552 343344009 /nfs/dbraw/zinc/34/40/09/343344009.db2.gz GLGIXQZONRPTKM-LURJTMIESA-N 0 3 172.232 -0.974 20 30 ABEDHN C[C@H](/C(N)=N/O)N1CCNCC1 59327555 343344026 /nfs/dbraw/zinc/34/40/26/343344026.db2.gz GLGIXQZONRPTKM-ZCFIWIBFSA-N 0 3 172.232 -0.974 20 30 ABEDHN COCCN(C)CCNC(=O)CC#N 61380896 343356139 /nfs/dbraw/zinc/35/61/39/343356139.db2.gz RNHCKJPQDXBJLR-UHFFFAOYSA-N 0 3 199.254 -0.406 20 30 ABEDHN CC#CCOC1CNC1 62809923 343380943 /nfs/dbraw/zinc/38/09/43/343380943.db2.gz ZFQGFBIZSYCDGB-UHFFFAOYSA-N 0 3 125.171 -0.002 20 30 ABEDHN C[C@@H](C#N)OC1CNC1 62809954 343380967 /nfs/dbraw/zinc/38/09/67/343380967.db2.gz FUSZEIZBWMANFR-YFKPBYRVSA-N 0 3 126.159 -0.113 20 30 ABEDHN C[C@H](C#N)OC1CNC1 62809955 343381073 /nfs/dbraw/zinc/38/10/73/343381073.db2.gz FUSZEIZBWMANFR-RXMQYKEDSA-N 0 3 126.159 -0.113 20 30 ABEDHN N#CCOC1CNC1 62809890 343381152 /nfs/dbraw/zinc/38/11/52/343381152.db2.gz FITJBQYCBKGVAP-UHFFFAOYSA-N 0 3 112.132 -0.502 20 30 ABEDHN C#CCCOC1CNC1 62809825 343381189 /nfs/dbraw/zinc/38/11/89/343381189.db2.gz LMFXBKNXNZNNGT-UHFFFAOYSA-N 0 3 125.171 -0.002 20 30 ABEDHN C[C@@H](CC#N)N(C)C(=O)CN 63093074 343401471 /nfs/dbraw/zinc/40/14/71/343401471.db2.gz BMBPJQGVCARGDI-LURJTMIESA-N 0 3 155.201 -0.294 20 30 ABEDHN C[C@H](CC#N)N(C)C(=O)CN 63093076 343401485 /nfs/dbraw/zinc/40/14/85/343401485.db2.gz BMBPJQGVCARGDI-ZCFIWIBFSA-N 0 3 155.201 -0.294 20 30 ABEDHN CNCC(=O)N(C)[C@@H](C)CC#N 63093265 343401584 /nfs/dbraw/zinc/40/15/84/343401584.db2.gz GFWKTYXFIPROAD-ZETCQYMHSA-N 0 3 169.228 -0.034 20 30 ABEDHN CNCC(=O)N(C)[C@H](C)CC#N 63093268 343401610 /nfs/dbraw/zinc/40/16/10/343401610.db2.gz GFWKTYXFIPROAD-SSDOTTSWSA-N 0 3 169.228 -0.034 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)CO 63221054 343406509 /nfs/dbraw/zinc/40/65/09/343406509.db2.gz WPNVLMNDECASAF-WDSKDSINSA-N 0 3 156.185 -0.357 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)CO 63221056 343406533 /nfs/dbraw/zinc/40/65/33/343406533.db2.gz WPNVLMNDECASAF-RITPCOANSA-N 0 3 156.185 -0.357 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)CO 63221057 343406709 /nfs/dbraw/zinc/40/67/09/343406709.db2.gz WPNVLMNDECASAF-PHDIDXHHSA-N 0 3 156.185 -0.357 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)CO 63221055 343406748 /nfs/dbraw/zinc/40/67/48/343406748.db2.gz WPNVLMNDECASAF-NTSWFWBYSA-N 0 3 156.185 -0.357 20 30 ABEDHN C=CCNC(=O)CNCCOC 66224503 343409233 /nfs/dbraw/zinc/40/92/33/343409233.db2.gz APHNVDQDSRIMOK-UHFFFAOYSA-N 0 3 172.228 -0.475 20 30 ABEDHN C#CCCNC(=O)C(C)(C)N 69791318 343441373 /nfs/dbraw/zinc/44/13/73/343441373.db2.gz GNTUDNVOSGNGMC-UHFFFAOYSA-N 0 3 154.213 -0.137 20 30 ABEDHN CC(C)NC/C(N)=N/O 70199631 343478287 /nfs/dbraw/zinc/47/82/87/343478287.db2.gz DBRYXIZIVCWPOL-UHFFFAOYSA-N 0 3 131.179 -0.269 20 30 ABEDHN CCNC/C(N)=N/O 70199654 343478485 /nfs/dbraw/zinc/47/84/85/343478485.db2.gz IKHMJRSBTUBVGT-UHFFFAOYSA-N 0 3 117.152 -0.658 20 30 ABEDHN CC[C@@H](N)/C(N)=N/O 70603422 343501876 /nfs/dbraw/zinc/50/18/76/343501876.db2.gz YGGDZWDHUYCJOV-GSVOUGTGSA-N 0 3 117.152 -0.530 20 30 ABEDHN CN[C@H](C)/C(N)=N/O 70603446 343501950 /nfs/dbraw/zinc/50/19/50/343501950.db2.gz MQFRJRVQIJAFFM-GSVOUGTGSA-N 0 3 117.152 -0.659 20 30 ABEDHN CC[C@H](N)/C(N)=N/O 70603421 343502018 /nfs/dbraw/zinc/50/20/18/343502018.db2.gz YGGDZWDHUYCJOV-VKHMYHEASA-N 0 3 117.152 -0.530 20 30 ABEDHN C=C[C@H](C)[C@@H](N)C(N)=O 83144532 343617072 /nfs/dbraw/zinc/61/70/72/343617072.db2.gz KSHZSOGIBAZLDV-CRCLSJGQSA-N 0 3 128.175 -0.379 20 30 ABEDHN C=C[C@H](C)[C@H](N)C(N)=O 83144530 343617334 /nfs/dbraw/zinc/61/73/34/343617334.db2.gz KSHZSOGIBAZLDV-WHFBIAKZSA-N 0 3 128.175 -0.379 20 30 ABEDHN C=C[C@@H](C)[C@@H](N)C(N)=O 83144534 343617378 /nfs/dbraw/zinc/61/73/78/343617378.db2.gz KSHZSOGIBAZLDV-RFZPGFLSSA-N 0 3 128.175 -0.379 20 30 ABEDHN C=C[C@@H](C)[C@H](N)C(N)=O 83144531 343617387 /nfs/dbraw/zinc/61/73/87/343617387.db2.gz KSHZSOGIBAZLDV-UHNVWZDZSA-N 0 3 128.175 -0.379 20 30 ABEDHN CC[C@@H](C#N)N1CC(N)C1 83636090 343621867 /nfs/dbraw/zinc/62/18/67/343621867.db2.gz HGPBWHPDGPKHLF-ZETCQYMHSA-N 0 3 139.202 -0.069 20 30 ABEDHN C[C@H](C#N)N1CC(N)C1 83635975 343621916 /nfs/dbraw/zinc/62/19/16/343621916.db2.gz ZJCCCJYUZMSKPS-RXMQYKEDSA-N 0 3 125.175 -0.459 20 30 ABEDHN C[C@@H](C#N)N1CC(N)C1 83635973 343621954 /nfs/dbraw/zinc/62/19/54/343621954.db2.gz ZJCCCJYUZMSKPS-YFKPBYRVSA-N 0 3 125.175 -0.459 20 30 ABEDHN CC[C@H](C#N)N1CC(N)C1 83636091 343622156 /nfs/dbraw/zinc/62/21/56/343622156.db2.gz HGPBWHPDGPKHLF-SSDOTTSWSA-N 0 3 139.202 -0.069 20 30 ABEDHN CC(C)(C#N)CCNC(CO)CO 83694506 343623505 /nfs/dbraw/zinc/62/35/05/343623505.db2.gz UZEHPRHLQYQIOJ-UHFFFAOYSA-N 0 3 186.255 -0.131 20 30 ABEDHN N#CCCCNC(CO)CO 83695265 343623636 /nfs/dbraw/zinc/62/36/36/343623636.db2.gz UZLHNDRKBOINBM-UHFFFAOYSA-N 0 3 158.201 -0.767 20 30 ABEDHN N#CCC1(CNC(CO)CO)CC1 83854496 343626331 /nfs/dbraw/zinc/62/63/31/343626331.db2.gz BIPMZDRVBWHOQX-UHFFFAOYSA-N 0 3 184.239 -0.377 20 30 ABEDHN N#CCC1(CN(CCO)CCO)CC1 83855138 343626437 /nfs/dbraw/zinc/62/64/37/343626437.db2.gz HLZUXGWDBCONTD-UHFFFAOYSA-N 0 3 198.266 -0.033 20 30 ABEDHN CC(C#N)C(=O)NC[C@H](C)CO 84901361 343638466 /nfs/dbraw/zinc/63/84/66/343638466.db2.gz OLRIFSXFGGWMAN-BQBZGAKWSA-N 0 3 170.212 -0.109 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H](C)CO 84901367 343638481 /nfs/dbraw/zinc/63/84/81/343638481.db2.gz OLRIFSXFGGWMAN-RNFRBKRXSA-N 0 3 170.212 -0.109 20 30 ABEDHN CC(C)[C@@H](CO)NCC(=O)NCC#N 86124166 343650070 /nfs/dbraw/zinc/65/00/70/343650070.db2.gz HWPABQZRUNRTQZ-MRVPVSSYSA-N 0 3 199.254 -0.767 20 30 ABEDHN CC(C)(C#N)CCN1C[C@H](O)[C@H](O)C1 86331698 343650934 /nfs/dbraw/zinc/65/09/34/343650934.db2.gz WEWCDEJXTMRKHM-DTORHVGOSA-N 0 3 198.266 -0.036 20 30 ABEDHN N#CCCCCN1C[C@H](O)[C@H](O)C1 86331242 343650941 /nfs/dbraw/zinc/65/09/41/343650941.db2.gz NMGHHLWKJHSERG-DTORHVGOSA-N 0 3 184.239 -0.282 20 30 ABEDHN C=CCN(CCO)CCOCCO 125397978 343790470 /nfs/dbraw/zinc/79/04/70/343790470.db2.gz DONKXQDALKVPJN-UHFFFAOYSA-N 0 3 189.255 -0.524 20 30 ABEDHN CC(C#N)C(=O)NC(C)(CO)CO 129248806 343846815 /nfs/dbraw/zinc/84/68/15/343846815.db2.gz IQUKNSRZFZYDKF-ZCFIWIBFSA-N 0 3 186.211 -0.994 20 30 ABEDHN CC(C#N)C(=O)NC(C)(CO)CO 129248619 343847130 /nfs/dbraw/zinc/84/71/30/343847130.db2.gz IQUKNSRZFZYDKF-LURJTMIESA-N 0 3 186.211 -0.994 20 30 ABEDHN CC(C)(CN)/C(N)=N/O 129362294 343848656 /nfs/dbraw/zinc/84/86/56/343848656.db2.gz JVKQLIPCKWJUKQ-UHFFFAOYSA-N 0 3 131.179 -0.282 20 30 ABEDHN CN1CCCN(C)[C@H](/C(N)=N/O)C1 132253282 343896286 /nfs/dbraw/zinc/89/62/86/343896286.db2.gz QIJOUXBVZFQOAT-ZETCQYMHSA-N 0 3 186.259 -0.631 20 30 ABEDHN CC#CCC[C@H](N)C(N)=O 132963834 343908639 /nfs/dbraw/zinc/90/86/39/343908639.db2.gz FMWKERCMVKCIJN-LURJTMIESA-N 0 3 140.186 -0.398 20 30 ABEDHN COCC(C)(C)NCC(=O)NCC#N 135060648 343953775 /nfs/dbraw/zinc/95/37/75/343953775.db2.gz DZRATSHISNKZKH-UHFFFAOYSA-N 0 3 199.254 -0.359 20 30 ABEDHN C#CC(=O)[C@@H]1COC[C@H]1NC 135341436 343958721 /nfs/dbraw/zinc/95/87/21/343958721.db2.gz FSBTXTPQUFUNMA-RNFRBKRXSA-N 0 3 153.181 -0.577 20 30 ABEDHN C#CC(=O)[C@@H]1COC[C@@H]1NC 135341459 343958628 /nfs/dbraw/zinc/95/86/28/343958628.db2.gz FSBTXTPQUFUNMA-RQJHMYQMSA-N 0 3 153.181 -0.577 20 30 ABEDHN C#CC(=O)[C@H]1COC[C@H]1NC 135341398 343958714 /nfs/dbraw/zinc/95/87/14/343958714.db2.gz FSBTXTPQUFUNMA-NKWVEPMBSA-N 0 3 153.181 -0.577 20 30 ABEDHN C#CC(=O)[C@H]1COC[C@@H]1NC 135341416 343958774 /nfs/dbraw/zinc/95/87/74/343958774.db2.gz FSBTXTPQUFUNMA-BQBZGAKWSA-N 0 3 153.181 -0.577 20 30 ABEDHN C#CC(=O)C[C@H]1CNCCO1 135345512 343959102 /nfs/dbraw/zinc/95/91/02/343959102.db2.gz BWNYDJYYOPRHBX-QMMMGPOBSA-N 0 3 153.181 -0.433 20 30 ABEDHN C#CC(=O)C[C@@H]1CNCCO1 135345492 343959315 /nfs/dbraw/zinc/95/93/15/343959315.db2.gz BWNYDJYYOPRHBX-MRVPVSSYSA-N 0 3 153.181 -0.433 20 30 ABEDHN C=CCN(C)c1nc(N)nc(N)n1 140375122 343999506 /nfs/dbraw/zinc/99/95/06/343999506.db2.gz MBVCXQOUSSSBDK-UHFFFAOYSA-N 0 3 180.215 -0.342 20 30 ABEDHN CN1CCN(C)[C@H](C/C(N)=N/O)C1 149213638 344062846 /nfs/dbraw/zinc/06/28/46/344062846.db2.gz UKSXUMSIFAPMIC-SSDOTTSWSA-N 0 3 186.259 -0.631 20 30 ABEDHN C#CCNC(=O)C(C)S(C)(=O)=O 156910785 344096818 /nfs/dbraw/zinc/09/68/18/344096818.db2.gz QJZSKWDIJORPBU-ZCFIWIBFSA-N 0 3 189.236 -0.831 20 30 ABEDHN C=CCNC(=O)C(C)S(C)(=O)=O 156909312 344097137 /nfs/dbraw/zinc/09/71/37/344097137.db2.gz ABOBTBDEMOWQFU-LURJTMIESA-N 0 3 191.252 -0.278 20 30 ABEDHN C#CCNC(=O)C(C)S(C)(=O)=O 156910636 344097213 /nfs/dbraw/zinc/09/72/13/344097213.db2.gz QJZSKWDIJORPBU-LURJTMIESA-N 0 3 189.236 -0.831 20 30 ABEDHN C=CCNC(=O)C(C)S(C)(=O)=O 156909450 344097230 /nfs/dbraw/zinc/09/72/30/344097230.db2.gz ABOBTBDEMOWQFU-ZCFIWIBFSA-N 0 3 191.252 -0.278 20 30 ABEDHN C=C(Cl)CNC(=O)CN 157658293 344111431 /nfs/dbraw/zinc/11/14/31/344111431.db2.gz QEKMXNOGQYCGMU-UHFFFAOYSA-N 0 3 148.593 -0.186 20 30 ABEDHN CC(C#N)C(=O)N(C)[C@H](C)CO 159018977 344136947 /nfs/dbraw/zinc/13/69/47/344136947.db2.gz DSPVRNIEENZKIP-RNFRBKRXSA-N 0 3 170.212 -0.015 20 30 ABEDHN CC(C#N)C(=O)N(C)[C@H](C)CO 159018701 344137027 /nfs/dbraw/zinc/13/70/27/344137027.db2.gz DSPVRNIEENZKIP-NKWVEPMBSA-N 0 3 170.212 -0.015 20 30 ABEDHN O=C(NO)C1CCCCS1(=O)=O 167739252 344313607 /nfs/dbraw/zinc/31/36/07/344313607.db2.gz UMBZLGGVSOXQLZ-RXMQYKEDSA-N 0 3 193.224 -0.541 20 30 ABEDHN O=C(NO)C1CCCCS1(=O)=O 167739138 344313677 /nfs/dbraw/zinc/31/36/77/344313677.db2.gz UMBZLGGVSOXQLZ-YFKPBYRVSA-N 0 3 193.224 -0.541 20 30 ABEDHN CC(C#N)C(=O)NC[C@H](C)O 218964561 344418609 /nfs/dbraw/zinc/41/86/09/344418609.db2.gz ZNXCHVHFTUTZOC-WDSKDSINSA-N 0 3 156.185 -0.357 20 30 ABEDHN CC(C#N)C(=O)NC[C@H](C)O 218964597 344418696 /nfs/dbraw/zinc/41/86/96/344418696.db2.gz ZNXCHVHFTUTZOC-RITPCOANSA-N 0 3 156.185 -0.357 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H](C)O 218990499 344418996 /nfs/dbraw/zinc/41/89/96/344418996.db2.gz ZNXCHVHFTUTZOC-NTSWFWBYSA-N 0 3 156.185 -0.357 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H](C)O 218990584 344419074 /nfs/dbraw/zinc/41/90/74/344419074.db2.gz ZNXCHVHFTUTZOC-PHDIDXHHSA-N 0 3 156.185 -0.357 20 30 ABEDHN C#CCNC1(CO)CCOCC1 221890743 344447304 /nfs/dbraw/zinc/44/73/04/344447304.db2.gz LYWLTDUEGZXVNL-UHFFFAOYSA-N 0 3 169.224 -0.249 20 30 ABEDHN CC(C#N)C(=O)NCC(C)(C)C(N)=O 226934156 344517441 /nfs/dbraw/zinc/51/74/41/344517441.db2.gz CSYSXIVQSSMELB-LURJTMIESA-N 0 3 197.238 -0.226 20 30 ABEDHN CN1CCCN(C)[C@@H](/C(N)=N\O)C1 227678887 344544454 /nfs/dbraw/zinc/54/44/54/344544454.db2.gz QIJOUXBVZFQOAT-SSDOTTSWSA-N 0 3 186.259 -0.631 20 30 ABEDHN CNC(=O)CCN(C)C(=O)C(C)C#N 227770693 344546493 /nfs/dbraw/zinc/54/64/93/344546493.db2.gz HLUCRXQMXRDTMP-SSDOTTSWSA-N 0 3 197.238 -0.259 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C(N)=O)C(C)C 227770848 344546579 /nfs/dbraw/zinc/54/65/79/344546579.db2.gz IWDQTCNVYHYQPN-NKWVEPMBSA-N 0 3 197.238 -0.228 20 30 ABEDHN CNC(=O)CCN(C)C(=O)C(C)C#N 227770687 344546731 /nfs/dbraw/zinc/54/67/31/344546731.db2.gz HLUCRXQMXRDTMP-ZETCQYMHSA-N 0 3 197.238 -0.259 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C(N)=O)C(C)C 227770855 344547053 /nfs/dbraw/zinc/54/70/53/344547053.db2.gz IWDQTCNVYHYQPN-BQBZGAKWSA-N 0 3 197.238 -0.228 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C(N)=O)C(C)C 227770860 344547099 /nfs/dbraw/zinc/54/70/99/344547099.db2.gz IWDQTCNVYHYQPN-RNFRBKRXSA-N 0 3 197.238 -0.228 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C(N)=O)C(C)C 227770864 344547293 /nfs/dbraw/zinc/54/72/93/344547293.db2.gz IWDQTCNVYHYQPN-RQJHMYQMSA-N 0 3 197.238 -0.228 20 30 ABEDHN CN1CCN(C)[C@@H](C/C(N)=N\O)C1 228087157 344557318 /nfs/dbraw/zinc/55/73/18/344557318.db2.gz UKSXUMSIFAPMIC-ZETCQYMHSA-N 0 3 186.259 -0.631 20 30 ABEDHN CCN(C)C(=O)CNC(=O)C(C)C#N 229601952 344607309 /nfs/dbraw/zinc/60/73/09/344607309.db2.gz DEAQQQBREUPGOB-SSDOTTSWSA-N 0 3 197.238 -0.259 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1CNC(=O)C1 230655613 344638033 /nfs/dbraw/zinc/63/80/33/344638033.db2.gz FWLUBXOMQBSYRB-PHDIDXHHSA-N 0 3 181.195 -0.849 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1CNC(=O)C1 230655605 344638038 /nfs/dbraw/zinc/63/80/38/344638038.db2.gz FWLUBXOMQBSYRB-RITPCOANSA-N 0 3 181.195 -0.849 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1CNC(=O)C1 230655599 344638169 /nfs/dbraw/zinc/63/81/69/344638169.db2.gz FWLUBXOMQBSYRB-WDSKDSINSA-N 0 3 181.195 -0.849 20 30 ABEDHN CC(C#N)C(=O)NC(C)(C)CC(N)=O 230670986 344638644 /nfs/dbraw/zinc/63/86/44/344638644.db2.gz JOOBBFGWOZCOSQ-ZCFIWIBFSA-N 0 3 197.238 -0.084 20 30 ABEDHN CC(C#N)C(=O)NC(C)(C)CC(N)=O 230670983 344638695 /nfs/dbraw/zinc/63/86/95/344638695.db2.gz JOOBBFGWOZCOSQ-LURJTMIESA-N 0 3 197.238 -0.084 20 30 ABEDHN CCN(CC(N)=O)C(=O)C(C)C#N 231819848 344661922 /nfs/dbraw/zinc/66/19/22/344661922.db2.gz AKBULGFBYJWDFO-ZCFIWIBFSA-N 0 3 183.211 -0.520 20 30 ABEDHN CCN(CC(N)=O)C(=O)C(C)C#N 231819846 344661957 /nfs/dbraw/zinc/66/19/57/344661957.db2.gz AKBULGFBYJWDFO-LURJTMIESA-N 0 3 183.211 -0.520 20 30 ABEDHN CC(C#N)C(=O)NCC(F)(F)CO 231902273 344664167 /nfs/dbraw/zinc/66/41/67/344664167.db2.gz FPORGBUTWNFRJQ-YFKPBYRVSA-N 0 3 192.165 -0.110 20 30 ABEDHN CC(C)(C#N)CCN1C[C@H](O)[C@@H](O)C1 232523321 344680895 /nfs/dbraw/zinc/68/08/95/344680895.db2.gz WEWCDEJXTMRKHM-IUCAKERBSA-N 0 3 198.266 -0.036 20 30 ABEDHN C#CCN1CC[C@@](C)(C(N)=O)C1 235397557 344748046 /nfs/dbraw/zinc/74/80/46/344748046.db2.gz TZHLIPDJZFFJHJ-SECBINFHSA-N 0 3 166.224 -0.183 20 30 ABEDHN C#CCN1CC[C@](C)(C(N)=O)C1 235746262 344765275 /nfs/dbraw/zinc/76/52/75/344765275.db2.gz TZHLIPDJZFFJHJ-VIFPVBQESA-N 0 3 166.224 -0.183 20 30 ABEDHN N#CCCCCN1C[C@H](O)[C@@H](O)C1 236573697 344789739 /nfs/dbraw/zinc/78/97/39/344789739.db2.gz NMGHHLWKJHSERG-IUCAKERBSA-N 0 3 184.239 -0.282 20 30 ABEDHN CCN(CC)CC(=O)NCC#N 238237444 344796637 /nfs/dbraw/zinc/79/66/37/344796637.db2.gz KHZLKSWYPGURNA-UHFFFAOYSA-N 0 3 169.228 -0.032 20 30 ABEDHN C=CCN1CCN(C)C[C@@H]1CO 250403146 344833376 /nfs/dbraw/zinc/83/33/76/344833376.db2.gz TYPCAWORJCEYQD-SECBINFHSA-N 0 3 170.256 -0.219 20 30 ABEDHN N=C(N)N=NC1CCOC1 252459335 344897969 /nfs/dbraw/zinc/89/79/69/344897969.db2.gz CXAIBBGHEIKOMB-UHFFFAOYSA-N 0 3 142.162 -0.754 20 30 ABEDHN C[C@@H]1OCCC1N=NC(=N)N 252691823 344908892 /nfs/dbraw/zinc/90/88/92/344908892.db2.gz ZDICJCAITXXHII-BYPYZUCNSA-N 0 3 156.189 -0.366 20 30 ABEDHN C[C@H]1OCCC1N=NC(=N)N 252691824 344909004 /nfs/dbraw/zinc/90/90/04/344909004.db2.gz ZDICJCAITXXHII-SCSAIBSYSA-N 0 3 156.189 -0.366 20 30 ABEDHN N=C(N)NN=Cc1cncs1 252708839 344909547 /nfs/dbraw/zinc/90/95/47/344909547.db2.gz BGEQCYIZCHEVMP-UHFFFAOYSA-N 0 3 169.213 -0.040 20 30 ABEDHN CO[C@H](C)C(C)N=NC(=N)N 252712081 344909650 /nfs/dbraw/zinc/90/96/50/344909650.db2.gz LKNAOZWCPPJCJS-RXMQYKEDSA-N 0 3 158.205 -0.120 20 30 ABEDHN CC(N=NC(=N)N)[C@@H]1CCOC1 252889965 344917794 /nfs/dbraw/zinc/91/77/94/344917794.db2.gz GAFOVFJDIURSHL-ZCFIWIBFSA-N 0 3 170.216 -0.118 20 30 ABEDHN CC(N=NC(=N)N)[C@H]1CCOC1 252889964 344917770 /nfs/dbraw/zinc/91/77/70/344917770.db2.gz GAFOVFJDIURSHL-LURJTMIESA-N 0 3 170.216 -0.118 20 30 ABEDHN N#Cc1nccc(N2CCNCC2)n1 260652361 344953343 /nfs/dbraw/zinc/95/33/43/344953343.db2.gz UZGNGJTUKIFYLV-UHFFFAOYSA-N 0 3 189.222 -0.242 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1COC[C@H]1O 306214173 345104584 /nfs/dbraw/zinc/10/45/84/345104584.db2.gz WNIHYRKCVQBVBG-FSDSQADBSA-N 0 3 184.195 -0.978 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1CC[C@H]1O 306231814 345125111 /nfs/dbraw/zinc/12/51/11/345125111.db2.gz CFBBWSIYGWNTCB-RRKCRQDMSA-N 0 3 168.196 -0.214 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1CC[C@H]1O 306231809 345125253 /nfs/dbraw/zinc/12/52/53/345125253.db2.gz CFBBWSIYGWNTCB-FSDSQADBSA-N 0 3 168.196 -0.214 20 30 ABEDHN CC#CCN1C[C@@H](O)C[C@H]1CO 306236545 345129292 /nfs/dbraw/zinc/12/92/92/345129292.db2.gz HPDMHJYIHBHFDG-IUCAKERBSA-N 0 3 169.224 -0.563 20 30 ABEDHN CC#CC(=O)NCCN(C)C 306297657 345178434 /nfs/dbraw/zinc/17/84/34/345178434.db2.gz XHOVZUNCSJCHNI-UHFFFAOYSA-N 0 3 154.213 -0.313 20 30 ABEDHN N#Cc1cncnc1N1CCNCC1 306330989 345208124 /nfs/dbraw/zinc/20/81/24/345208124.db2.gz PDZHKOQREYBEIV-UHFFFAOYSA-N 0 3 189.222 -0.242 20 30 ABEDHN N[C@@H](CC1CC1)C(=O)NO 306472463 345336198 /nfs/dbraw/zinc/33/61/98/345336198.db2.gz DHKZCYBFJNRRAO-YFKPBYRVSA-N 0 3 144.174 -0.381 20 30 ABEDHN C#CC(=O)NC[C@@H]1CCN(C)C1 306492183 345364927 /nfs/dbraw/zinc/36/49/27/345364927.db2.gz OTRKYRTYMSWEOF-QMMMGPOBSA-N 0 3 166.224 -0.313 20 30 ABEDHN C#CC(=O)NC[C@H]1CCN(C)C1 306492182 345365014 /nfs/dbraw/zinc/36/50/14/345365014.db2.gz OTRKYRTYMSWEOF-MRVPVSSYSA-N 0 3 166.224 -0.313 20 30 ABEDHN CC(C#N)C(=O)NCc1cnnn1C 306556433 345431517 /nfs/dbraw/zinc/43/15/17/345431517.db2.gz IILZFUPTDDQZRN-ZCFIWIBFSA-N 0 3 193.210 -0.409 20 30 ABEDHN CC(C#N)C(=O)NCc1cnnn1C 306556432 345431625 /nfs/dbraw/zinc/43/16/25/345431625.db2.gz IILZFUPTDDQZRN-LURJTMIESA-N 0 3 193.210 -0.409 20 30 ABEDHN CC(C#N)C(=O)N1CC(C(N)=O)C1 306558402 345433799 /nfs/dbraw/zinc/43/37/99/345433799.db2.gz PCFZDVIBYORRHT-YFKPBYRVSA-N 0 3 181.195 -0.910 20 30 ABEDHN CC(C#N)C(=O)N1CC(C(N)=O)C1 306558401 345434205 /nfs/dbraw/zinc/43/42/05/345434205.db2.gz PCFZDVIBYORRHT-RXMQYKEDSA-N 0 3 181.195 -0.910 20 30 ABEDHN C#CC(=O)NC[C@H]1CCCN1C 306627310 345498569 /nfs/dbraw/zinc/49/85/69/345498569.db2.gz IRSMHCYXNXYSQE-MRVPVSSYSA-N 0 3 166.224 -0.170 20 30 ABEDHN N#Cc1cc(N2CCNCC2)ncn1 306715508 345568369 /nfs/dbraw/zinc/56/83/69/345568369.db2.gz ZOBIWQYUBBCKGJ-UHFFFAOYSA-N 0 3 189.222 -0.242 20 30 ABEDHN CC(C#N)C(=O)N1C[C@H](C)[C@@H](O)C1 307098625 345808329 /nfs/dbraw/zinc/80/83/29/345808329.db2.gz QWNQTQBSOZKNHJ-CSMHCCOUSA-N 0 3 182.223 -0.015 20 30 ABEDHN CC(C#N)C(=O)N1C[C@H](C)[C@H](O)C1 307098626 345808356 /nfs/dbraw/zinc/80/83/56/345808356.db2.gz QWNQTQBSOZKNHJ-GJMOJQLCSA-N 0 3 182.223 -0.015 20 30 ABEDHN CC(C#N)C(=O)N1C[C@@H](C)[C@@H](O)C1 307098627 345808654 /nfs/dbraw/zinc/80/86/54/345808654.db2.gz QWNQTQBSOZKNHJ-PRJMDXOYSA-N 0 3 182.223 -0.015 20 30 ABEDHN CC(C#N)C(=O)N1C[C@@H](O)[C@H](C)C1 307098624 345808767 /nfs/dbraw/zinc/80/87/67/345808767.db2.gz QWNQTQBSOZKNHJ-BWZBUEFSSA-N 0 3 182.223 -0.015 20 30 ABEDHN N/C(=N\O)[C@H]1CN2CCCN1CC2 307186903 345874198 /nfs/dbraw/zinc/87/41/98/345874198.db2.gz NSUDMMFSAIOKDQ-SSDOTTSWSA-N 0 3 184.243 -0.877 20 30 ABEDHN N/C(=N\O)[C@@H]1CN2CCCN1CC2 307186904 345874413 /nfs/dbraw/zinc/87/44/13/345874413.db2.gz NSUDMMFSAIOKDQ-ZETCQYMHSA-N 0 3 184.243 -0.877 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1COC[C@H]1O 307288095 345949190 /nfs/dbraw/zinc/94/91/90/345949190.db2.gz WNIHYRKCVQBVBG-RRKCRQDMSA-N 0 3 184.195 -0.978 20 30 ABEDHN CC(C#N)C(=O)N1CC(O)C1 307524241 346091148 /nfs/dbraw/zinc/09/11/48/346091148.db2.gz BPODPXCITLBLPB-YFKPBYRVSA-N 0 3 154.169 -0.651 20 30 ABEDHN CC(C#N)C(=O)N1CC(O)C1 307524234 346091154 /nfs/dbraw/zinc/09/11/54/346091154.db2.gz BPODPXCITLBLPB-RXMQYKEDSA-N 0 3 154.169 -0.651 20 30 ABEDHN C#CCN[C@H]1C(=O)NCC[C@H]1C 307577369 346124585 /nfs/dbraw/zinc/12/45/85/346124585.db2.gz LVLKSNCCHZAPOM-HTQZYQBOSA-N 0 3 166.224 -0.266 20 30 ABEDHN C#CCN[C@@H]1C(=O)NCC[C@@H]1C 307577372 346124744 /nfs/dbraw/zinc/12/47/44/346124744.db2.gz LVLKSNCCHZAPOM-YUMQZZPRSA-N 0 3 166.224 -0.266 20 30 ABEDHN C#CCN[C@@H]1C(=O)NCC[C@H]1C 307577371 346124769 /nfs/dbraw/zinc/12/47/69/346124769.db2.gz LVLKSNCCHZAPOM-SFYZADRCSA-N 0 3 166.224 -0.266 20 30 ABEDHN C#CCN[C@H]1C(=O)NCC[C@@H]1C 307577370 346124777 /nfs/dbraw/zinc/12/47/77/346124777.db2.gz LVLKSNCCHZAPOM-JGVFFNPUSA-N 0 3 166.224 -0.266 20 30 ABEDHN C#CCNC(=S)N[C@H]1CCN(C)C1 307613041 346147089 /nfs/dbraw/zinc/14/70/89/346147089.db2.gz JDLZXUQTTUCCGS-QMMMGPOBSA-N 0 3 197.307 -0.212 20 30 ABEDHN C#CCNC(=S)N[C@@H]1CCN(C)C1 307613040 346147121 /nfs/dbraw/zinc/14/71/21/346147121.db2.gz JDLZXUQTTUCCGS-MRVPVSSYSA-N 0 3 197.307 -0.212 20 30 ABEDHN C#CC(=O)N[C@@H]1CCN(C2CC2)C1 307699920 346191712 /nfs/dbraw/zinc/19/17/12/346191712.db2.gz PLIMPSVWECUHFV-MRVPVSSYSA-N 0 3 178.235 -0.028 20 30 ABEDHN C#CC(=O)N[C@H]1CCN(C2CC2)C1 307699921 346191903 /nfs/dbraw/zinc/19/19/03/346191903.db2.gz PLIMPSVWECUHFV-QMMMGPOBSA-N 0 3 178.235 -0.028 20 30 ABEDHN C#CC(=O)NCC1=CCN(C)CC1 307709089 346196083 /nfs/dbraw/zinc/19/60/83/346196083.db2.gz LCUNBASXYXWCBM-UHFFFAOYSA-N 0 3 178.235 -0.002 20 30 ABEDHN CCCN(C)CC(=O)NCC#N 307994544 346248411 /nfs/dbraw/zinc/24/84/11/346248411.db2.gz VPKRXHPOGUEBKB-UHFFFAOYSA-N 0 3 169.228 -0.032 20 30 ABEDHN C=CCN(C)CCC(=O)NC(N)=O 308262233 346278394 /nfs/dbraw/zinc/27/83/94/346278394.db2.gz NHIYMQAJFSREQS-UHFFFAOYSA-N 0 3 185.227 -0.311 20 30 ABEDHN CC(=O)NCCN(C)C(=O)C(C)C#N 308306413 346285423 /nfs/dbraw/zinc/28/54/23/346285423.db2.gz ORPNREDTGMNXMM-SSDOTTSWSA-N 0 3 197.238 -0.259 20 30 ABEDHN CC(=O)NCCN(C)C(=O)C(C)C#N 308306414 346285837 /nfs/dbraw/zinc/28/58/37/346285837.db2.gz ORPNREDTGMNXMM-ZETCQYMHSA-N 0 3 197.238 -0.259 20 30 ABEDHN Cc1cnn(C)c1C=NNC(=N)N 308366134 346293283 /nfs/dbraw/zinc/29/32/83/346293283.db2.gz HUFNIHONZTVBDN-UHFFFAOYSA-N 0 3 180.215 -0.455 20 30 ABEDHN CCn1ccnc1C=NNC(=N)N 308408115 346299619 /nfs/dbraw/zinc/29/96/19/346299619.db2.gz KRLHWXVRFAAXJP-UHFFFAOYSA-N 0 3 180.215 -0.280 20 30 ABEDHN COCCN1CC[C@](O)(CC#N)C1 328522736 346325312 /nfs/dbraw/zinc/32/53/12/346325312.db2.gz SEBBSKZCCBPNCP-SECBINFHSA-N 0 3 184.239 -0.017 20 30 ABEDHN COCCN1CC[C@@](O)(CC#N)C1 328522737 346325397 /nfs/dbraw/zinc/32/53/97/346325397.db2.gz SEBBSKZCCBPNCP-VIFPVBQESA-N 0 3 184.239 -0.017 20 30 ABEDHN Cn1ccc(C=NNC(=N)N)n1 378797091 346484592 /nfs/dbraw/zinc/48/45/92/346484592.db2.gz QZYYOPHTJHBLCE-UHFFFAOYSA-N 0 3 166.188 -0.763 20 30 ABEDHN C=CCOCCN1C[C@H](O)[C@@H](O)C1 378856617 346485137 /nfs/dbraw/zinc/48/51/37/346485137.db2.gz KUTUXUXQGUBJFS-IUCAKERBSA-N 0 3 187.239 -0.774 20 30 ABEDHN Cc1c[nH]nc1C=NNC(=N)N 378851504 346485459 /nfs/dbraw/zinc/48/54/59/346485459.db2.gz FYSSMRQKSNTJDS-UHFFFAOYSA-N 0 3 166.188 -0.465 20 30 ABEDHN Cn1cnc(C=NNC(=N)N)c1 379317205 346494518 /nfs/dbraw/zinc/49/45/18/346494518.db2.gz DTRULZHGJYONKL-UHFFFAOYSA-N 0 3 166.188 -0.763 20 30 ABEDHN CC#CCN(CCO)CCCO 379321853 346496063 /nfs/dbraw/zinc/49/60/63/346496063.db2.gz FZPBXUXPFXEFFV-UHFFFAOYSA-N 0 3 171.240 -0.314 20 30 ABEDHN N#CCCCN(CCO)CCCO 379354380 346504993 /nfs/dbraw/zinc/50/49/93/346504993.db2.gz ILPBBDKLWNLTES-UHFFFAOYSA-N 0 3 186.255 -0.033 20 30 ABEDHN C[C@@H](O)CN(CCO)CCCC#N 379374607 346508646 /nfs/dbraw/zinc/50/86/46/346508646.db2.gz ZKNXJFQARPNWTN-SECBINFHSA-N 0 3 186.255 -0.035 20 30 ABEDHN C[C@H](O)CN(CCO)CCCC#N 379374609 346508655 /nfs/dbraw/zinc/50/86/55/346508655.db2.gz ZKNXJFQARPNWTN-VIFPVBQESA-N 0 3 186.255 -0.035 20 30 ABEDHN Cc1n[nH]c(C)c1C=NNC(=N)N 379377075 346509445 /nfs/dbraw/zinc/50/94/45/346509445.db2.gz WDLDLRCTWMOPII-UHFFFAOYSA-N 0 3 180.215 -0.156 20 30 ABEDHN C=CCNC(=O)CN[C@H](C)COC 379387516 346512903 /nfs/dbraw/zinc/51/29/03/346512903.db2.gz HOKCPKQSIUIVRT-MRVPVSSYSA-N 0 3 186.255 -0.087 20 30 ABEDHN C=CCNC(=O)CN[C@@H](C)COC 379387517 346513120 /nfs/dbraw/zinc/51/31/20/346513120.db2.gz HOKCPKQSIUIVRT-QMMMGPOBSA-N 0 3 186.255 -0.087 20 30 ABEDHN CC(C#N)C(=O)NCCN1CCC1 379398706 346516579 /nfs/dbraw/zinc/51/65/79/346516579.db2.gz YHAXIZYLTLPLOM-MRVPVSSYSA-N 0 3 181.239 -0.032 20 30 ABEDHN C=CCOCC(=O)NCCN(C)C 379403378 346518253 /nfs/dbraw/zinc/51/82/53/346518253.db2.gz PFMIIOMPGBVRJY-UHFFFAOYSA-N 0 3 186.255 -0.133 20 30 ABEDHN CN(CC#N)C[C@@H](O)CN(C)C1CC1 379505533 346524198 /nfs/dbraw/zinc/52/41/98/346524198.db2.gz OOJHSSJCGIFPLW-SNVBAGLBSA-N 0 3 197.282 -0.103 20 30 ABEDHN CN(CC#N)C[C@H](O)CN(C)C1CC1 379505530 346524412 /nfs/dbraw/zinc/52/44/12/346524412.db2.gz OOJHSSJCGIFPLW-JTQLQIEISA-N 0 3 197.282 -0.103 20 30 ABEDHN N#CCCOCCN1CC[C@H](O)C1 382177207 346533281 /nfs/dbraw/zinc/53/32/81/346533281.db2.gz YHPAMTSAOGARBL-VIFPVBQESA-N 0 3 184.239 -0.017 20 30 ABEDHN CN(CCOCCC#N)CCC(N)=O 382243542 346534125 /nfs/dbraw/zinc/53/41/25/346534125.db2.gz CMPVINRTQKLLAP-UHFFFAOYSA-N 0 3 199.254 -0.276 20 30 ABEDHN C=C[C@H](CO)NC(=O)C(C)C#N 388387853 346551188 /nfs/dbraw/zinc/55/11/88/346551188.db2.gz ABHDGVXKEZRLQC-NKWVEPMBSA-N 0 3 168.196 -0.191 20 30 ABEDHN C=C[C@H](CO)NC(=O)C(C)C#N 388387858 346551481 /nfs/dbraw/zinc/55/14/81/346551481.db2.gz ABHDGVXKEZRLQC-RNFRBKRXSA-N 0 3 168.196 -0.191 20 30 ABEDHN CCC[C@H](NC(=O)C(C)C#N)C(N)=O 389304488 346572268 /nfs/dbraw/zinc/57/22/68/346572268.db2.gz NIYOIRYEXCYURI-RQJHMYQMSA-N 0 3 197.238 -0.084 20 30 ABEDHN CCC[C@H](NC(=O)C(C)C#N)C(N)=O 389304486 346572253 /nfs/dbraw/zinc/57/22/53/346572253.db2.gz NIYOIRYEXCYURI-BQBZGAKWSA-N 0 3 197.238 -0.084 20 30 ABEDHN CCCN(CC(N)=O)C(=O)C(C)C#N 389369000 346573422 /nfs/dbraw/zinc/57/34/22/346573422.db2.gz WRLCIFVVLGWPSG-SSDOTTSWSA-N 0 3 197.238 -0.130 20 30 ABEDHN Cc1nnsc1C=NNC(=N)N 393347260 346576506 /nfs/dbraw/zinc/57/65/06/346576506.db2.gz IYJLPTBVXDCGNV-UHFFFAOYSA-N 0 3 184.228 -0.337 20 30 ABEDHN C=CCNC(=O)CNC(=O)C(C)C#N 393827442 346583166 /nfs/dbraw/zinc/58/31/66/346583166.db2.gz RSIYIXRGXDXPGO-SSDOTTSWSA-N 0 3 195.222 -0.436 20 30 ABEDHN C=CCNC(=O)CNC(=O)C(C)C#N 393827444 346583175 /nfs/dbraw/zinc/58/31/75/346583175.db2.gz RSIYIXRGXDXPGO-ZETCQYMHSA-N 0 3 195.222 -0.436 20 30 ABEDHN C[C@@H]1CC(N=NC(=N)N)CO1 401418905 346606654 /nfs/dbraw/zinc/60/66/54/346606654.db2.gz UYKVWYHLHUODTI-SCSAIBSYSA-N 0 3 156.189 -0.366 20 30 ABEDHN C[C@H]1CC(N=NC(=N)N)CO1 401418904 346606768 /nfs/dbraw/zinc/60/67/68/346606768.db2.gz UYKVWYHLHUODTI-BYPYZUCNSA-N 0 3 156.189 -0.366 20 30 ABEDHN CON(C)C(=O)C#CC(C)(C)N 584880364 346747081 /nfs/dbraw/zinc/74/70/81/346747081.db2.gz VKFKZUNCHKPKSC-UHFFFAOYSA-N 0 3 170.212 -0.253 20 30 ABEDHN COC(=O)C#CC(C)(C)N 584880399 346747230 /nfs/dbraw/zinc/74/72/30/346747230.db2.gz XYGQRLFTYOKTPW-UHFFFAOYSA-N 0 3 141.170 -0.100 20 30 ABEDHN CN(C)[C@H]1CN(CC#N)C[C@@H]1O 590599821 346783796 /nfs/dbraw/zinc/78/37/96/346783796.db2.gz QZOAENJIKGFZON-YUMQZZPRSA-N 0 3 169.228 -0.883 20 30 ABEDHN CN(C)[C@H]1CN(CCCC#N)C[C@@H]1O 590599778 346784014 /nfs/dbraw/zinc/78/40/14/346784014.db2.gz OWOHOOHPEFOFIW-UWVGGRQHSA-N 0 3 197.282 -0.103 20 30 ABEDHN CC#CCN(C)CCC(=O)NC(N)=O 591039095 346802210 /nfs/dbraw/zinc/80/22/10/346802210.db2.gz YDQYBYPCCSXOSE-UHFFFAOYSA-N 0 3 197.238 -0.474 20 30 ABEDHN C[C@@H](CO)CN1CC[C@](O)(CC#N)C1 592150683 346827524 /nfs/dbraw/zinc/82/75/24/346827524.db2.gz GLRAOJICIBKTQT-NXEZZACHSA-N 0 3 198.266 -0.035 20 30 ABEDHN C[C@H](CO)CN1CC[C@](O)(CC#N)C1 592150693 346827606 /nfs/dbraw/zinc/82/76/06/346827606.db2.gz GLRAOJICIBKTQT-VHSXEESVSA-N 0 3 198.266 -0.035 20 30 ABEDHN C[C@H](CO)CN1CC[C@@](O)(CC#N)C1 592150691 346827664 /nfs/dbraw/zinc/82/76/64/346827664.db2.gz GLRAOJICIBKTQT-UWVGGRQHSA-N 0 3 198.266 -0.035 20 30 ABEDHN C[C@@H](CO)CN1CC[C@@](O)(CC#N)C1 592150695 346827687 /nfs/dbraw/zinc/82/76/87/346827687.db2.gz GLRAOJICIBKTQT-ZJUUUORDSA-N 0 3 198.266 -0.035 20 30 ABEDHN CSC[C@@H](O)CNCC#CCO 592430672 346830298 /nfs/dbraw/zinc/83/02/98/346830298.db2.gz ANIKDXRTEMWTOF-QMMMGPOBSA-N 0 3 189.280 -0.704 20 30 ABEDHN CSC[C@H](O)CNCC#CCO 592430668 346830601 /nfs/dbraw/zinc/83/06/01/346830601.db2.gz ANIKDXRTEMWTOF-MRVPVSSYSA-N 0 3 189.280 -0.704 20 30 ABEDHN N#CCCN[C@H](CO)CN1CCCC1 592432430 346831353 /nfs/dbraw/zinc/83/13/53/346831353.db2.gz YLRCINUNCBGDIW-JTQLQIEISA-N 0 3 197.282 -0.054 20 30 ABEDHN CCN(CCO)CCNCCC#N 592431498 346831419 /nfs/dbraw/zinc/83/14/19/346831419.db2.gz XQZOWLMBWGVCMB-UHFFFAOYSA-N 0 3 185.271 -0.196 20 30 ABEDHN N#CCCN[C@@H](CO)CN1CCCC1 592432432 346831472 /nfs/dbraw/zinc/83/14/72/346831472.db2.gz YLRCINUNCBGDIW-SNVBAGLBSA-N 0 3 197.282 -0.054 20 30 ABEDHN CO[C@@H]1COC[C@H]1NC(=O)C(C)C#N 592867498 346833734 /nfs/dbraw/zinc/83/37/34/346833734.db2.gz SYQULRZSKAXFKX-BWZBUEFSSA-N 0 3 198.222 -0.324 20 30 ABEDHN CO[C@@H]1COC[C@H]1NC(=O)C(C)C#N 592867508 346833746 /nfs/dbraw/zinc/83/37/46/346833746.db2.gz SYQULRZSKAXFKX-XLPZGREQSA-N 0 3 198.222 -0.324 20 30 ABEDHN C[C@H](CCC#N)N1C[C@@H](CO)[C@@H](O)C1 593033569 346835644 /nfs/dbraw/zinc/83/56/44/346835644.db2.gz VUNMIRCRJSVMHM-UTLUCORTSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H](CCC#N)N1C[C@H](O)[C@@H](CO)C1 593033566 346835660 /nfs/dbraw/zinc/83/56/60/346835660.db2.gz VUNMIRCRJSVMHM-BBBLOLIVSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H](CCC#N)N1C[C@H](O)[C@H](O)C1 593017000 346836014 /nfs/dbraw/zinc/83/60/14/346836014.db2.gz ZTZWHEBIGMKYFV-XHNCKOQMSA-N 0 3 184.239 -0.284 20 30 ABEDHN C[C@H](CCC#N)N1C[C@H](O)[C@H](O)C1 593016989 346836152 /nfs/dbraw/zinc/83/61/52/346836152.db2.gz ZTZWHEBIGMKYFV-HLTSFMKQSA-N 0 3 184.239 -0.284 20 30 ABEDHN C[C@H](CCC#N)N1C[C@@H](O)[C@@H](CO)C1 593033568 346836205 /nfs/dbraw/zinc/83/62/05/346836205.db2.gz VUNMIRCRJSVMHM-OPRDCNLKSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H](CCC#N)N1C[C@@H](O)[C@H](CO)C1 593033567 346836234 /nfs/dbraw/zinc/83/62/34/346836234.db2.gz VUNMIRCRJSVMHM-KXUCPTDWSA-N 0 3 198.266 -0.036 20 30 ABEDHN CN(C)[C@H]1CN(CCC#N)C[C@@H]1O 593990867 346844908 /nfs/dbraw/zinc/84/49/08/346844908.db2.gz OHQWMUCYFBZXKC-IUCAKERBSA-N 0 3 183.255 -0.493 20 30 ABEDHN C=CCN1CCN2C(=O)[C@@H](N)C[C@H]2C1 594874007 346851891 /nfs/dbraw/zinc/85/18/91/346851891.db2.gz ZGYWRQAYEYOEQG-IUCAKERBSA-N 0 3 195.266 -0.584 20 30 ABEDHN C=CCN1CCN2C(=O)[C@@H](N)C[C@@H]2C1 594873999 346852093 /nfs/dbraw/zinc/85/20/93/346852093.db2.gz ZGYWRQAYEYOEQG-BDAKNGLRSA-N 0 3 195.266 -0.584 20 30 ABEDHN C=CCN1CCN2C(=O)[C@H](N)C[C@@H]2C1 594874008 346852170 /nfs/dbraw/zinc/85/21/70/346852170.db2.gz ZGYWRQAYEYOEQG-RKDXNWHRSA-N 0 3 195.266 -0.584 20 30 ABEDHN C=CCN1CCN2C(=O)[C@H](N)C[C@H]2C1 594874006 346852249 /nfs/dbraw/zinc/85/22/49/346852249.db2.gz ZGYWRQAYEYOEQG-DTWKUNHWSA-N 0 3 195.266 -0.584 20 30 ABEDHN C=C[C@H](CO)NC[C@@H](O)CSC 595864158 346869790 /nfs/dbraw/zinc/86/97/90/346869790.db2.gz UQOPTTNFPXOTSH-HTQZYQBOSA-N 0 3 191.296 -0.153 20 30 ABEDHN C=C[C@H](CO)NCCC(=O)OC 595863979 346869952 /nfs/dbraw/zinc/86/99/52/346869952.db2.gz MICYKZHSHFSVOW-SSDOTTSWSA-N 0 3 173.212 -0.314 20 30 ABEDHN C=C[C@H](CO)NC[C@H](O)CSC 595864159 346870325 /nfs/dbraw/zinc/87/03/25/346870325.db2.gz UQOPTTNFPXOTSH-SFYZADRCSA-N 0 3 191.296 -0.153 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1C[C@@H](O)C1 597409362 346887046 /nfs/dbraw/zinc/88/70/46/346887046.db2.gz FSQWBNVHOOPYCL-LYFYHCNISA-N 0 3 168.196 -0.214 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1C[C@@H](O)C1 597409363 346887389 /nfs/dbraw/zinc/88/73/89/346887389.db2.gz FSQWBNVHOOPYCL-QYNIQEEDSA-N 0 3 168.196 -0.214 20 30 ABEDHN CO[C@H]1CN(C(=O)C(C)C#N)CCO1 597541356 346888330 /nfs/dbraw/zinc/88/83/30/346888330.db2.gz SJCNTELHQOGVAA-JGVFFNPUSA-N 0 3 198.222 -0.023 20 30 ABEDHN CO[C@H]1CN(C(=O)C(C)C#N)CCO1 597541354 346888377 /nfs/dbraw/zinc/88/83/77/346888377.db2.gz SJCNTELHQOGVAA-HTQZYQBOSA-N 0 3 198.222 -0.023 20 30 ABEDHN CO[C@@H]1CN(C(=O)C(C)C#N)CCO1 597541357 346888539 /nfs/dbraw/zinc/88/85/39/346888539.db2.gz SJCNTELHQOGVAA-SFYZADRCSA-N 0 3 198.222 -0.023 20 30 ABEDHN C[C@@H](C#N)C(=O)N[C@H](CO)CN(C)C 597654482 346889701 /nfs/dbraw/zinc/88/97/01/346889701.db2.gz RNLXLNJTTZYAOO-YUMQZZPRSA-N 0 3 199.254 -0.815 20 30 ABEDHN C[C@@H](C#N)C(=O)N[C@@H](CO)CN(C)C 597654480 346889713 /nfs/dbraw/zinc/88/97/13/346889713.db2.gz RNLXLNJTTZYAOO-JGVFFNPUSA-N 0 3 199.254 -0.815 20 30 ABEDHN C[C@H](C#N)C(=O)N[C@H](CO)CN(C)C 597654481 346889760 /nfs/dbraw/zinc/88/97/60/346889760.db2.gz RNLXLNJTTZYAOO-SFYZADRCSA-N 0 3 199.254 -0.815 20 30 ABEDHN C[C@H](C#N)C(=O)N[C@@H](CO)CN(C)C 597654479 346889766 /nfs/dbraw/zinc/88/97/66/346889766.db2.gz RNLXLNJTTZYAOO-HTQZYQBOSA-N 0 3 199.254 -0.815 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1C[C@H](O)C1 598527601 346899148 /nfs/dbraw/zinc/89/91/48/346899148.db2.gz FSQWBNVHOOPYCL-FSDSQADBSA-N 0 3 168.196 -0.214 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1C[C@H](O)C1 598527600 346899317 /nfs/dbraw/zinc/89/93/17/346899317.db2.gz FSQWBNVHOOPYCL-ACZMJKKPSA-N 0 3 168.196 -0.214 20 30 ABEDHN C[C@H](CCC#N)N1C[C@H](O)[C@@H](O)C1 599532110 346904827 /nfs/dbraw/zinc/90/48/27/346904827.db2.gz ZTZWHEBIGMKYFV-VGMNWLOBSA-N 0 3 184.239 -0.284 20 30 ABEDHN C[C@@H](CCC#N)N1C[C@H](O)[C@@H](O)C1 599532109 346904865 /nfs/dbraw/zinc/90/48/65/346904865.db2.gz ZTZWHEBIGMKYFV-CIUDSAMLSA-N 0 3 184.239 -0.284 20 30 ABEDHN N#C[C@H]1CC[C@H](N(CCO)CCO)C1 600179858 346907076 /nfs/dbraw/zinc/90/70/76/346907076.db2.gz ZMBXOFRJFOGSPV-UWVGGRQHSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#C[C@H]1CC[C@@H](N(CCO)CCO)C1 600179860 346907226 /nfs/dbraw/zinc/90/72/26/346907226.db2.gz ZMBXOFRJFOGSPV-VHSXEESVSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#C[C@@H]1CC[C@@H](N(CCO)CCO)C1 600179852 346907260 /nfs/dbraw/zinc/90/72/60/346907260.db2.gz ZMBXOFRJFOGSPV-NXEZZACHSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#C[C@@H]1CC[C@H](N(CCO)CCO)C1 600179861 346907303 /nfs/dbraw/zinc/90/73/03/346907303.db2.gz ZMBXOFRJFOGSPV-ZJUUUORDSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCNCCN1CC[C@@H](O)C1 600759602 346916812 /nfs/dbraw/zinc/91/68/12/346916812.db2.gz RPTZMRYHAKJGPL-SECBINFHSA-N 0 3 183.255 -0.444 20 30 ABEDHN N#CCCNCCN1CC[C@H](O)C1 600761754 346916843 /nfs/dbraw/zinc/91/68/43/346916843.db2.gz RPTZMRYHAKJGPL-VIFPVBQESA-N 0 3 183.255 -0.444 20 30 ABEDHN C[C@H](CCC#N)CN1C[C@H](O)[C@H](O)C1 602473927 346932692 /nfs/dbraw/zinc/93/26/92/346932692.db2.gz MPLNZYSROWNEAP-BBBLOLIVSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H](CCC#N)CN1C[C@H](O)[C@H](O)C1 602473928 346933869 /nfs/dbraw/zinc/93/38/69/346933869.db2.gz MPLNZYSROWNEAP-LPEHRKFASA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H](CCC#N)CN1C[C@H](O)[C@@H](O)C1 602720935 346941526 /nfs/dbraw/zinc/94/15/26/346941526.db2.gz MPLNZYSROWNEAP-GUBZILKMSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H](CCC#N)CN1C[C@H](O)[C@@H](O)C1 602720936 346941553 /nfs/dbraw/zinc/94/15/53/346941553.db2.gz MPLNZYSROWNEAP-UTLUCORTSA-N 0 3 198.266 -0.036 20 30 ABEDHN C=C[C@H](O)C(=O)N(C)CCN(C)C 611827717 347043370 /nfs/dbraw/zinc/04/33/70/347043370.db2.gz XXDYNWZZSZBNQA-QMMMGPOBSA-N 0 3 186.255 -0.447 20 30 ABEDHN C=C[C@@H](O)C(=O)N(C)CCN(C)C 611827709 347043564 /nfs/dbraw/zinc/04/35/64/347043564.db2.gz XXDYNWZZSZBNQA-MRVPVSSYSA-N 0 3 186.255 -0.447 20 30 ABEDHN C=CCN(C)CCC(=O)NC(=O)NC 614578319 347072600 /nfs/dbraw/zinc/07/26/00/347072600.db2.gz RMGPTLKQPUCRGY-UHFFFAOYSA-N 0 3 199.254 -0.050 20 30 ABEDHN C=C[C@@H](O)C(=O)N[C@@H](C)CN(C)C 614839086 347075183 /nfs/dbraw/zinc/07/51/83/347075183.db2.gz NXCMEQBQJOZWBD-JGVFFNPUSA-N 0 3 186.255 -0.400 20 30 ABEDHN C=C[C@H](O)C(=O)N[C@@H](C)CN(C)C 614839087 347075224 /nfs/dbraw/zinc/07/52/24/347075224.db2.gz NXCMEQBQJOZWBD-YUMQZZPRSA-N 0 3 186.255 -0.400 20 30 ABEDHN C=CCCN(C)CC(=O)NC(=O)NC 615634854 347081863 /nfs/dbraw/zinc/08/18/63/347081863.db2.gz OEWBQWUKIKAQQL-UHFFFAOYSA-N 0 3 199.254 -0.050 20 30 ABEDHN C=C[C@H](O)C(=O)NCC1(N(C)C)CC1 616340512 347093279 /nfs/dbraw/zinc/09/32/79/347093279.db2.gz CKDSIPSJEYYJKR-QMMMGPOBSA-N 0 3 198.266 -0.256 20 30 ABEDHN C=C[C@H](O)C(=O)NC[C@H](C)N(C)C 616489001 347093652 /nfs/dbraw/zinc/09/36/52/347093652.db2.gz HNAQUPYWAKCXLJ-YUMQZZPRSA-N 0 3 186.255 -0.400 20 30 ABEDHN C=C[C@@H](O)C(=O)NC[C@H](C)N(C)C 616488997 347093923 /nfs/dbraw/zinc/09/39/23/347093923.db2.gz HNAQUPYWAKCXLJ-JGVFFNPUSA-N 0 3 186.255 -0.400 20 30 ABEDHN N#CCCCN1CC[C@H](CO)[C@H](O)C1 618900703 347194436 /nfs/dbraw/zinc/19/44/36/347194436.db2.gz XGIYKFHYEKAVRQ-NXEZZACHSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCCN1CC[C@@H](CO)[C@H](O)C1 618900705 347194444 /nfs/dbraw/zinc/19/44/44/347194444.db2.gz XGIYKFHYEKAVRQ-VHSXEESVSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCCN1CC[C@H](CO)[C@@H](O)C1 618900706 347194510 /nfs/dbraw/zinc/19/45/10/347194510.db2.gz XGIYKFHYEKAVRQ-ZJUUUORDSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCCN1CC[C@@H](CO)[C@@H](O)C1 618900704 347194541 /nfs/dbraw/zinc/19/45/41/347194541.db2.gz XGIYKFHYEKAVRQ-UWVGGRQHSA-N 0 3 198.266 -0.035 20 30 ABEDHN C=C[C@H](C)Nc1nc(N)nc(N)n1 624031992 347268530 /nfs/dbraw/zinc/26/85/30/347268530.db2.gz ZJYCBJQFOSPTOE-BYPYZUCNSA-N 0 3 180.215 -0.895 20 30 ABEDHN C=CC[C@H](C)Nc1nc(N)nc(N)n1 623979209 347268547 /nfs/dbraw/zinc/26/85/47/347268547.db2.gz VZUWGCAHKFPBEP-YFKPBYRVSA-N 0 3 194.242 -0.505 20 30 ABEDHN C=CC[C@@H](C)Nc1nc(N)nc(N)n1 623979208 347268630 /nfs/dbraw/zinc/26/86/30/347268630.db2.gz VZUWGCAHKFPBEP-RXMQYKEDSA-N 0 3 194.242 -0.505 20 30 ABEDHN C=C[C@@H](C)Nc1nc(N)nc(N)n1 624031993 347269253 /nfs/dbraw/zinc/26/92/53/347269253.db2.gz ZJYCBJQFOSPTOE-SCSAIBSYSA-N 0 3 180.215 -0.895 20 30 ABEDHN C=C(C)CN(C)c1nc(N)nc(N)n1 624088859 347269419 /nfs/dbraw/zinc/26/94/19/347269419.db2.gz XURKQLSAVJOHKE-UHFFFAOYSA-N 0 3 194.242 -0.291 20 30 ABEDHN C=CCCCNc1nc(N)nc(N)n1 624169050 347270781 /nfs/dbraw/zinc/27/07/81/347270781.db2.gz UPYWSUYMTQOFKS-UHFFFAOYSA-N 0 3 194.242 -0.503 20 30 ABEDHN C=CCCN(C)c1nc(N)nc(N)n1 624149817 347271221 /nfs/dbraw/zinc/27/12/21/347271221.db2.gz XQHMDIRTPMATIW-UHFFFAOYSA-N 0 3 194.242 -0.291 20 30 ABEDHN C=C(C)CCNc1nc(N)nc(N)n1 624252631 347275244 /nfs/dbraw/zinc/27/52/44/347275244.db2.gz KLBAXSKPTVLGAQ-UHFFFAOYSA-N 0 3 194.242 -0.503 20 30 ABEDHN CC#CCN(C)c1nc(N)nc(N)n1 624247542 347275286 /nfs/dbraw/zinc/27/52/86/347275286.db2.gz JXYMOBIQVSFKCR-UHFFFAOYSA-N 0 3 192.226 -0.844 20 30 ABEDHN C=C(CC)CNc1nc(N)nc(N)n1 624263365 347275458 /nfs/dbraw/zinc/27/54/58/347275458.db2.gz GICUMXDQACNAGJ-UHFFFAOYSA-N 0 3 194.242 -0.503 20 30 ABEDHN C=CCCNc1nc(N)nc(N)n1 624391169 347277856 /nfs/dbraw/zinc/27/78/56/347277856.db2.gz QYWYOQAEDLWSPG-UHFFFAOYSA-N 0 3 180.215 -0.893 20 30 ABEDHN C=C[C@H](O)C(=O)NC[C@H]1CCCN1C 628648630 347323177 /nfs/dbraw/zinc/32/31/77/347323177.db2.gz IGMZUGFBNPSNIB-BDAKNGLRSA-N 0 3 198.266 -0.256 20 30 ABEDHN C=C[C@@H](O)C(=O)NC[C@H]1CCCN1C 628648631 347323285 /nfs/dbraw/zinc/32/32/85/347323285.db2.gz IGMZUGFBNPSNIB-RKDXNWHRSA-N 0 3 198.266 -0.256 20 30 ABEDHN C=C[C@H](CO)N[C@H]1CCCNC(=O)C1 639325737 347511266 /nfs/dbraw/zinc/51/12/66/347511266.db2.gz BHOXCOLNAHTDLR-BDAKNGLRSA-N 0 3 198.266 -0.208 20 30 ABEDHN C=C[C@H](CO)N[C@@H]1CCCNC(=O)C1 639325738 347511305 /nfs/dbraw/zinc/51/13/05/347511305.db2.gz BHOXCOLNAHTDLR-RKDXNWHRSA-N 0 3 198.266 -0.208 20 30 ABEDHN CC#CCN1C[C@H](O)C[C@@]1(C)CO 639849355 347538000 /nfs/dbraw/zinc/53/80/00/347538000.db2.gz MWLCLMVRNBZWNX-ZJUUUORDSA-N 0 3 183.251 -0.173 20 30 ABEDHN C=CCN1C[C@@H](O)C[C@@]1(C)CO 639850649 347538086 /nfs/dbraw/zinc/53/80/86/347538086.db2.gz FMTVRSFMYIXQRX-IUCAKERBSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=CCN1C[C@H](O)C[C@@]1(C)CO 639850646 347538122 /nfs/dbraw/zinc/53/81/22/347538122.db2.gz FMTVRSFMYIXQRX-BDAKNGLRSA-N 0 3 171.240 -0.010 20 30 ABEDHN CC#CCN1C[C@H](O)C[C@]1(C)CO 639849352 347538200 /nfs/dbraw/zinc/53/82/00/347538200.db2.gz MWLCLMVRNBZWNX-NXEZZACHSA-N 0 3 183.251 -0.173 20 30 ABEDHN C=CCN1C[C@H](O)C[C@]1(C)CO 639850651 347538267 /nfs/dbraw/zinc/53/82/67/347538267.db2.gz FMTVRSFMYIXQRX-RKDXNWHRSA-N 0 3 171.240 -0.010 20 30 ABEDHN CC#CCN1C[C@@H](O)C[C@@]1(C)CO 639849353 347538404 /nfs/dbraw/zinc/53/84/04/347538404.db2.gz MWLCLMVRNBZWNX-UWVGGRQHSA-N 0 3 183.251 -0.173 20 30 ABEDHN CC#CCN1C[C@@H](O)C[C@]1(C)CO 639849354 347538423 /nfs/dbraw/zinc/53/84/23/347538423.db2.gz MWLCLMVRNBZWNX-VHSXEESVSA-N 0 3 183.251 -0.173 20 30 ABEDHN C=CCN1C[C@@H](O)C[C@]1(C)CO 639850648 347538695 /nfs/dbraw/zinc/53/86/95/347538695.db2.gz FMTVRSFMYIXQRX-DTWKUNHWSA-N 0 3 171.240 -0.010 20 30 ABEDHN CC#CCN[C@@](C)(CO)COC 639954408 347540957 /nfs/dbraw/zinc/54/09/57/347540957.db2.gz BMKCDUJJPTXLDC-VIFPVBQESA-N 0 3 171.240 -0.003 20 30 ABEDHN CC#CCN[C@](C)(CO)COC 639954403 347541000 /nfs/dbraw/zinc/54/10/00/347541000.db2.gz BMKCDUJJPTXLDC-SECBINFHSA-N 0 3 171.240 -0.003 20 30 ABEDHN C=C1CN(c2nc(N)nc(N)n2)C1 641658881 347579022 /nfs/dbraw/zinc/57/90/22/347579022.db2.gz LKSUDPUCPAKXOE-UHFFFAOYSA-N 0 3 178.199 -0.927 20 30 ABEDHN CCC(C#N)C(=O)NCC(=O)OC 44810618 351541406 /nfs/dbraw/zinc/54/14/06/351541406.db2.gz JASFBWYJUWNUDY-LURJTMIESA-N 0 3 184.195 -0.175 20 30 ABEDHN CC(C#N)C(=O)N1CCN(C)C(=O)C1 82774811 351641307 /nfs/dbraw/zinc/64/13/07/351641307.db2.gz HEDYEGGZNHRXPU-ZETCQYMHSA-N 0 3 195.222 -0.553 20 30 ABEDHN CC(C#N)C(=O)N1CCN(C)C(=O)C1 82774812 351641327 /nfs/dbraw/zinc/64/13/27/351641327.db2.gz HEDYEGGZNHRXPU-SSDOTTSWSA-N 0 3 195.222 -0.553 20 30 ABEDHN C=C(C)CN1C[C@H](O)[C@H](O)C1 86331225 351654909 /nfs/dbraw/zinc/65/49/09/351654909.db2.gz FHFKBZSRXDBWJQ-OCAPTIKFSA-N 0 3 157.213 -0.400 20 30 ABEDHN C=C(CC)CN1C[C@H](O)[C@H](O)C1 86331766 351654960 /nfs/dbraw/zinc/65/49/60/351654960.db2.gz ZUYVAQYIWCWIPV-DTORHVGOSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=CCN1C[C@H](O)[C@H](O)C1 86331330 351655060 /nfs/dbraw/zinc/65/50/60/351655060.db2.gz HRBXGVGYORAILE-KNVOCYPGSA-N 0 3 143.186 -0.790 20 30 ABEDHN C#CC(=O)[C@H]1CCCN1 135339295 351739488 /nfs/dbraw/zinc/73/94/88/351739488.db2.gz CJUKRFPQLFZHJI-ZCFIWIBFSA-N 0 3 123.155 -0.059 20 30 ABEDHN C#CC(=O)[C@@H]1CCCN1 135339274 351739325 /nfs/dbraw/zinc/73/93/25/351739325.db2.gz CJUKRFPQLFZHJI-LURJTMIESA-N 0 3 123.155 -0.059 20 30 ABEDHN C=CCN1C[C@H](O)[C@@H](O)C1 145001069 351748200 /nfs/dbraw/zinc/74/82/00/351748200.db2.gz HRBXGVGYORAILE-BQBZGAKWSA-N 0 3 143.186 -0.790 20 30 ABEDHN C=C(C)CN1C[C@H](O)[C@@H](O)C1 229214335 351806742 /nfs/dbraw/zinc/80/67/42/351806742.db2.gz FHFKBZSRXDBWJQ-YUMQZZPRSA-N 0 3 157.213 -0.400 20 30 ABEDHN C=C(C)CN1C[C@@H](O)[C@H](O)C1 229214348 351806818 /nfs/dbraw/zinc/80/68/18/351806818.db2.gz FHFKBZSRXDBWJQ-HTQZYQBOSA-N 0 3 157.213 -0.400 20 30 ABEDHN N#C[C@@H]1COCC[C@@H]1N 257820873 351850960 /nfs/dbraw/zinc/85/09/60/351850960.db2.gz DTBGPVYZWBKIGF-RITPCOANSA-N 0 3 126.159 -0.126 20 30 ABEDHN N#C[C@H]1CCCN(C(=O)CN)C1 258451686 351862554 /nfs/dbraw/zinc/86/25/54/351862554.db2.gz GAKRBAXYOZDDHK-SSDOTTSWSA-N 0 3 167.212 -0.293 20 30 ABEDHN N#C[C@@H]1CCCN(C(=O)CN)C1 258451690 351862642 /nfs/dbraw/zinc/86/26/42/351862642.db2.gz GAKRBAXYOZDDHK-ZETCQYMHSA-N 0 3 167.212 -0.293 20 30 ABEDHN C=CCN1C[C@@H](O)C[C@H]1CO 306201044 351906494 /nfs/dbraw/zinc/90/64/94/351906494.db2.gz NOWYDVWPWRPSKN-YUMQZZPRSA-N 0 3 157.213 -0.400 20 30 ABEDHN CN1CCC(C(=O)NCC#N)CC1 260320546 351884765 /nfs/dbraw/zinc/88/47/65/351884765.db2.gz ZKNNOUJVTXPWGW-UHFFFAOYSA-N 0 3 181.239 -0.032 20 30 ABEDHN C=CCN1C[C@H](O)C[C@H]1CO 306201039 351906598 /nfs/dbraw/zinc/90/65/98/351906598.db2.gz NOWYDVWPWRPSKN-JGVFFNPUSA-N 0 3 157.213 -0.400 20 30 ABEDHN C=C(C)CN1C[C@@H](O)C[C@H]1CO 306421063 351927716 /nfs/dbraw/zinc/92/77/16/351927716.db2.gz GQKXFTJBIXKGFI-IUCAKERBSA-N 0 3 171.240 -0.010 20 30 ABEDHN C=CCN1CCC(O)(C(N)=O)CC1 306541322 351943291 /nfs/dbraw/zinc/94/32/91/351943291.db2.gz XJWJKTGESJLMGU-UHFFFAOYSA-N 0 3 184.239 -0.515 20 30 ABEDHN C=CCN1C[C@@H](O)[C@H](OC)C1 306705862 351957621 /nfs/dbraw/zinc/95/76/21/351957621.db2.gz PKCBVFPQBVTZEQ-HTQZYQBOSA-N 0 3 157.213 -0.136 20 30 ABEDHN C=C(C)CN1CCC(O)(C(N)=O)CC1 306780178 351964764 /nfs/dbraw/zinc/96/47/64/351964764.db2.gz CSJFINHCDOXSTC-UHFFFAOYSA-N 0 3 198.266 -0.125 20 30 ABEDHN CC#CCN1[C@@H](CO)CC[C@@H]1CO 306849986 351969382 /nfs/dbraw/zinc/96/93/82/351969382.db2.gz OQECTMHIGKWYCN-NXEZZACHSA-N 0 3 183.251 -0.173 20 30 ABEDHN CC(C#N)C(=O)N1CC(C)(O)C1 307505981 352017988 /nfs/dbraw/zinc/01/79/88/352017988.db2.gz XUGBVQWLVXEHIB-LURJTMIESA-N 0 3 168.196 -0.261 20 30 ABEDHN CC(C#N)C(=O)N1CC(N(C)C)C1 307106795 351987334 /nfs/dbraw/zinc/98/73/34/351987334.db2.gz YQWDZPXSWYVDPG-ZETCQYMHSA-N 0 3 181.239 -0.082 20 30 ABEDHN CC(C#N)C(=O)N1CC(C)(O)C1 307505982 352018056 /nfs/dbraw/zinc/01/80/56/352018056.db2.gz XUGBVQWLVXEHIB-ZCFIWIBFSA-N 0 3 168.196 -0.261 20 30 ABEDHN CC(=O)NC1CN(C(=O)C(C)C#N)C1 307597325 352024207 /nfs/dbraw/zinc/02/42/07/352024207.db2.gz NTMPGJPHVZWCSG-LURJTMIESA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(=O)NC1CN(C(=O)C(C)C#N)C1 307597326 352024502 /nfs/dbraw/zinc/02/45/02/352024502.db2.gz NTMPGJPHVZWCSG-ZCFIWIBFSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1CC(=O)N(C)C1 307626502 352026514 /nfs/dbraw/zinc/02/65/14/352026514.db2.gz KLYHFTCAAFXWEZ-BQBZGAKWSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1CC(=O)N(C)C1 307626504 352026547 /nfs/dbraw/zinc/02/65/47/352026547.db2.gz KLYHFTCAAFXWEZ-NKWVEPMBSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N[C@H]1CC(=O)N(C)C1 307626506 352026602 /nfs/dbraw/zinc/02/66/02/352026602.db2.gz KLYHFTCAAFXWEZ-RQJHMYQMSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1CC(=O)N(C)C1 307626505 352026794 /nfs/dbraw/zinc/02/67/94/352026794.db2.gz KLYHFTCAAFXWEZ-RNFRBKRXSA-N 0 3 195.222 -0.507 20 30 ABEDHN C=CCN1CC[C@@H](CO)[C@H](O)C1 307751292 352037951 /nfs/dbraw/zinc/03/79/51/352037951.db2.gz NLYDCRRTSAIBRF-DTWKUNHWSA-N 0 3 171.240 -0.153 20 30 ABEDHN C=CCN1CC[C@H](CO)[C@@H](O)C1 307751291 352038136 /nfs/dbraw/zinc/03/81/36/352038136.db2.gz NLYDCRRTSAIBRF-BDAKNGLRSA-N 0 3 171.240 -0.153 20 30 ABEDHN C=CCN1CC[C@@H](CO)[C@@H](O)C1 307751293 352038238 /nfs/dbraw/zinc/03/82/38/352038238.db2.gz NLYDCRRTSAIBRF-IUCAKERBSA-N 0 3 171.240 -0.153 20 30 ABEDHN C=CCN1CC[C@H](CO)[C@H](O)C1 307751294 352038420 /nfs/dbraw/zinc/03/84/20/352038420.db2.gz NLYDCRRTSAIBRF-RKDXNWHRSA-N 0 3 171.240 -0.153 20 30 ABEDHN C#CC(=O)NC[C@H](C)N(C)C 307757081 352039490 /nfs/dbraw/zinc/03/94/90/352039490.db2.gz JWYYSQYZMGHYBZ-ZETCQYMHSA-N 0 3 154.213 -0.314 20 30 ABEDHN C#CC(=O)NC[C@@H](C)N(C)C 307757080 352039945 /nfs/dbraw/zinc/03/99/45/352039945.db2.gz JWYYSQYZMGHYBZ-SSDOTTSWSA-N 0 3 154.213 -0.314 20 30 ABEDHN C=CCN(C)C(=O)[C@@H]1C[C@@H]1N 335283497 352093803 /nfs/dbraw/zinc/09/38/03/352093803.db2.gz KMVGFAAQAAONOS-RQJHMYQMSA-N 0 3 154.213 -0.022 20 30 ABEDHN C=C(Cl)C[C@H](N)C(N)=O 575467714 352272485 /nfs/dbraw/zinc/27/24/85/352272485.db2.gz JYSVCKDVNQUBTK-BYPYZUCNSA-N 0 3 148.593 -0.058 20 30 ABEDHN C=C(Cl)C[C@@H](N)C(N)=O 575467715 352272750 /nfs/dbraw/zinc/27/27/50/352272750.db2.gz JYSVCKDVNQUBTK-SCSAIBSYSA-N 0 3 148.593 -0.058 20 30 ABEDHN CC[C@@H]1COCC1N=NC(=N)N 575485070 352329898 /nfs/dbraw/zinc/32/98/98/352329898.db2.gz YLADYGJWTIBCAU-RXMQYKEDSA-N 0 3 170.216 -0.118 20 30 ABEDHN CC[C@H]1COCC1N=NC(=N)N 575485071 352329969 /nfs/dbraw/zinc/32/99/69/352329969.db2.gz YLADYGJWTIBCAU-YFKPBYRVSA-N 0 3 170.216 -0.118 20 30 ABEDHN CC#CCCN1C[C@H](O)[C@H](O)C1 158664331 371667706 /nfs/dbraw/zinc/66/77/06/371667706.db2.gz BHWKMFUQLZBOIW-DTORHVGOSA-N 0 3 169.224 -0.563 20 30 ABEDHN C=CCCNC(=O)CN1CCNCC1 168792502 371684598 /nfs/dbraw/zinc/68/45/98/371684598.db2.gz AWXSLBDFGYDCTH-UHFFFAOYSA-N 0 3 197.282 -0.416 20 30 ABEDHN COCC#CCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 644715122 371900682 /nfs/dbraw/zinc/90/06/82/371900682.db2.gz LZPQXKJGQKGVTA-URLYPYJESA-N 0 3 195.262 -0.194 20 30 ABEDHN CC(C#N)C(=O)N1CCNC(=O)[C@@H]1C 82476077 375362731 /nfs/dbraw/zinc/36/27/31/375362731.db2.gz SMCCZQBAIKTIKK-RQJHMYQMSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N1CCNC(=O)[C@H]1C 82476074 375363051 /nfs/dbraw/zinc/36/30/51/375363051.db2.gz SMCCZQBAIKTIKK-NKWVEPMBSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N1CCNC(=O)[C@@H]1C 82476075 375363667 /nfs/dbraw/zinc/36/36/67/375363667.db2.gz SMCCZQBAIKTIKK-BQBZGAKWSA-N 0 3 195.222 -0.507 20 30 ABEDHN CC(C#N)C(=O)N1CCOCCN1 597705904 375565210 /nfs/dbraw/zinc/56/52/10/375565210.db2.gz KRVQFCHQWNYAOC-ZETCQYMHSA-N 0 3 183.211 -0.491 20 30 ABEDHN CC(C#N)C(=O)N1CCOCCN1 597705901 375565230 /nfs/dbraw/zinc/56/52/30/375565230.db2.gz KRVQFCHQWNYAOC-SSDOTTSWSA-N 0 3 183.211 -0.491 20 30 ABEDHN C=C[C@@H](O)C(=O)NCCN(C)C 646578540 375596348 /nfs/dbraw/zinc/59/63/48/375596348.db2.gz IYLXCOHJAINYSD-SSDOTTSWSA-N 0 3 172.228 -0.789 20 30 ABEDHN C=C[C@H](O)C(=O)NCCN(C)C 646578541 375596519 /nfs/dbraw/zinc/59/65/19/375596519.db2.gz IYLXCOHJAINYSD-ZETCQYMHSA-N 0 3 172.228 -0.789 20 30 ABEDHN C=C[C@H](O)C(=O)NC1CCN(C)CC1 646600451 375597685 /nfs/dbraw/zinc/59/76/85/375597685.db2.gz AMPGVCGWSROOTG-VIFPVBQESA-N 0 3 198.266 -0.256 20 30 ABEDHN C=C[C@@H](O)C(=O)NC1CCN(C)CC1 646600450 375597973 /nfs/dbraw/zinc/59/79/73/375597973.db2.gz AMPGVCGWSROOTG-SECBINFHSA-N 0 3 198.266 -0.256 20 30 ABEDHN OCC#CCNCC1(O)CCCC1 647525895 375650295 /nfs/dbraw/zinc/65/02/95/375650295.db2.gz APUNEOULSAUZNC-UHFFFAOYSA-N 0 3 183.251 -0.123 20 30 ABEDHN CC[C@H](O)CNCC#CCO 647526183 375651668 /nfs/dbraw/zinc/65/16/68/375651668.db2.gz WOJHEAGDZOWMCD-QMMMGPOBSA-N 0 3 157.213 -0.657 20 30 ABEDHN OCC#CCNCC1(O)CCC1 647526027 375651724 /nfs/dbraw/zinc/65/17/24/375651724.db2.gz KMFMVRJAZFKEJD-UHFFFAOYSA-N 0 3 169.224 -0.513 20 30 ABEDHN CC[C@@H](O)CNCC#CCO 647526182 375652163 /nfs/dbraw/zinc/65/21/63/375652163.db2.gz WOJHEAGDZOWMCD-MRVPVSSYSA-N 0 3 157.213 -0.657 20 30 ABEDHN CC#CCN1C[C@H](O)[C@@H](N(C)C)C1 647940824 375677598 /nfs/dbraw/zinc/67/75/98/375677598.db2.gz JFIXTEBELCPXPC-UWVGGRQHSA-N 0 3 182.267 -0.384 20 30 ABEDHN C=CCN1C[C@H](O)[C@@H](N(C)C)C1 647940531 375678785 /nfs/dbraw/zinc/67/87/85/375678785.db2.gz FJUGZSWBJBKGAS-IUCAKERBSA-N 0 3 170.256 -0.221 20 30 ABEDHN C[C@H](C#N)C(=O)NCCN(C)C 44808850 409359734 /nfs/dbraw/zinc/35/97/34/409359734.db2.gz FVQWAVIVUGDAGU-SSDOTTSWSA-N 0 3 169.228 -0.176 20 30 ABEDHN CCCNC(=O)CNC(=O)C(C)C#N 44823232 409361632 /nfs/dbraw/zinc/36/16/32/409361632.db2.gz CXTGFAUSHUSCJN-ZETCQYMHSA-N 0 3 197.238 -0.212 20 30 ABEDHN CC(C#N)C(=O)N(C)CC(=O)N(C)C 44822604 409362836 /nfs/dbraw/zinc/36/28/36/409362836.db2.gz OOTHKPXOPBYZKZ-SSDOTTSWSA-N 0 3 197.238 -0.307 20 30 ABEDHN CCCNC(=O)CNC(=O)C(C)C#N 44823233 409362893 /nfs/dbraw/zinc/36/28/93/409362893.db2.gz CXTGFAUSHUSCJN-SSDOTTSWSA-N 0 3 197.238 -0.212 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)C(=O)N(C)C 44825010 409362992 /nfs/dbraw/zinc/36/29/92/409362992.db2.gz YJGQBOMYISKPKP-RNFRBKRXSA-N 0 3 197.238 -0.261 20 30 ABEDHN CC(C#N)C(=O)N(CC(N)=O)C(C)C 44826439 409363107 /nfs/dbraw/zinc/36/31/07/409363107.db2.gz VUIJRDHTMADWDS-ZETCQYMHSA-N 0 3 197.238 -0.132 20 30 ABEDHN CC(C#N)C(=O)N(CC(N)=O)C(C)C 44826440 409363225 /nfs/dbraw/zinc/36/32/25/409363225.db2.gz VUIJRDHTMADWDS-SSDOTTSWSA-N 0 3 197.238 -0.132 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)C(=O)N(C)C 44825008 409363315 /nfs/dbraw/zinc/36/33/15/409363315.db2.gz YJGQBOMYISKPKP-RQJHMYQMSA-N 0 3 197.238 -0.261 20 30 ABEDHN CC(C#N)C(=O)N(C)CCO 44823847 409363362 /nfs/dbraw/zinc/36/33/62/409363362.db2.gz BVVKCJGMIXFCOB-ZCFIWIBFSA-N 0 3 156.185 -0.403 20 30 ABEDHN CC(C)NC(=O)CNC(=O)C(C)C#N 44823243 409363679 /nfs/dbraw/zinc/36/36/79/409363679.db2.gz HWODTISRCCUYFA-ZETCQYMHSA-N 0 3 197.238 -0.213 20 30 ABEDHN CC(C)NC(=O)CNC(=O)C(C)C#N 44823244 409363698 /nfs/dbraw/zinc/36/36/98/409363698.db2.gz HWODTISRCCUYFA-SSDOTTSWSA-N 0 3 197.238 -0.213 20 30 ABEDHN C=CCC[C@H](O)CNC(CO)CO 653733331 409373854 /nfs/dbraw/zinc/37/38/54/409373854.db2.gz HOYSIRBWUJLENI-VIFPVBQESA-N 0 3 189.255 -0.744 20 30 ABEDHN C=CCC[C@@H](O)CNC(CO)CO 653733321 409375486 /nfs/dbraw/zinc/37/54/86/409375486.db2.gz HOYSIRBWUJLENI-SECBINFHSA-N 0 3 189.255 -0.744 20 30 ABEDHN C=CCCN[C@]1(C(N)=O)CCOC1 653842025 409379131 /nfs/dbraw/zinc/37/91/31/409379131.db2.gz VMQSPHHYOVESNB-SECBINFHSA-N 0 3 184.239 -0.204 20 30 ABEDHN C=CCCN[C@@]1(C(N)=O)CCOC1 653842026 409380231 /nfs/dbraw/zinc/38/02/31/409380231.db2.gz VMQSPHHYOVESNB-VIFPVBQESA-N 0 3 184.239 -0.204 20 30 ABEDHN CC[C@@H](C(=O)NCC#CCO)N(C)C 655057272 409401404 /nfs/dbraw/zinc/40/14/04/409401404.db2.gz DDDVUKFEFUCDFM-VIFPVBQESA-N 0 3 198.266 -0.562 20 30 ABEDHN CC[C@H](C(=O)NCC#CCO)N(C)C 655057271 409401564 /nfs/dbraw/zinc/40/15/64/409401564.db2.gz DDDVUKFEFUCDFM-SECBINFHSA-N 0 3 198.266 -0.562 20 30 ABEDHN CCCN(C)CC(=O)NCC#CCO 655057277 409402047 /nfs/dbraw/zinc/40/20/47/409402047.db2.gz DJPKLMOHGOUULQ-UHFFFAOYSA-N 0 3 198.266 -0.560 20 30 ABEDHN NCCNC(=O)C1N=CC=CC1=O 103512285 409449748 /nfs/dbraw/zinc/44/97/48/409449748.db2.gz XILFGEWBQHIBFF-FPLPWBNLSA-N 0 3 181.195 -0.529 20 30 ABEDHN C=CCOCCN(CCO)CCO 113376523 409463007 /nfs/dbraw/zinc/46/30/07/409463007.db2.gz GPYGFDBBSSAYCJ-UHFFFAOYSA-N 0 3 189.255 -0.524 20 30 ABEDHN C=CCN(C)C(=O)CNCCOC 131151286 409486787 /nfs/dbraw/zinc/48/67/87/409486787.db2.gz XYFJIXTZYXRIRM-UHFFFAOYSA-N 0 3 186.255 -0.133 20 30 ABEDHN C=CCN1CCN(C)C[C@H]1CO 218795144 409515145 /nfs/dbraw/zinc/51/51/45/409515145.db2.gz TYPCAWORJCEYQD-VIFPVBQESA-N 0 3 170.256 -0.219 20 30 ABEDHN C=C[C@H](CO)N[C@H](C)Cn1cncn1 658334619 409517687 /nfs/dbraw/zinc/51/76/87/409517687.db2.gz ORLBYBYZSIQRAR-RKDXNWHRSA-N 0 3 196.254 -0.197 20 30 ABEDHN C=C[C@H](CO)N[C@@H](C)Cn1cncn1 658334618 409518021 /nfs/dbraw/zinc/51/80/21/409518021.db2.gz ORLBYBYZSIQRAR-DTWKUNHWSA-N 0 3 196.254 -0.197 20 30 ABEDHN COCC#CCN(C)C[C@@H](C)O 307998892 409677095 /nfs/dbraw/zinc/67/70/95/409677095.db2.gz YBVNOBUKLFMFTI-SECBINFHSA-N 0 3 171.240 -0.051 20 30 ABEDHN C=C[C@H](CO)NCCC(=O)NC 662166285 409692327 /nfs/dbraw/zinc/69/23/27/409692327.db2.gz YVIMZHFDKVBOAH-SSDOTTSWSA-N 0 3 172.228 -0.741 20 30 ABEDHN C=C[C@H](CO)NCCN1CCCC1=O 662165564 409692677 /nfs/dbraw/zinc/69/26/77/409692677.db2.gz JGDFELFRIJQUPL-SECBINFHSA-N 0 3 198.266 -0.255 20 30 ABEDHN C=C[C@H](CO)NC[C@@H](O)COC 662165452 409692870 /nfs/dbraw/zinc/69/28/70/409692870.db2.gz GRVWKCZJJXKBRM-HTQZYQBOSA-N 0 3 175.228 -0.870 20 30 ABEDHN C=C[C@H](CO)NCCCO 662166165 409693138 /nfs/dbraw/zinc/69/31/38/409693138.db2.gz UKERWFHVGISIFV-SSDOTTSWSA-N 0 3 145.202 -0.495 20 30 ABEDHN C=C[C@H](CO)NC[C@H](O)COC 662165454 409693440 /nfs/dbraw/zinc/69/34/40/409693440.db2.gz GRVWKCZJJXKBRM-SFYZADRCSA-N 0 3 175.228 -0.870 20 30 ABEDHN C=C[C@H](CO)NCCOC 662167899 409693484 /nfs/dbraw/zinc/69/34/84/409693484.db2.gz QMFODZYIUHBSGN-SSDOTTSWSA-N 0 3 145.202 -0.231 20 30 ABEDHN C=C[C@H](CO)NC[C@@H](O)CC 662166126 409693839 /nfs/dbraw/zinc/69/38/39/409693839.db2.gz ZZWDSYZEAZFRHN-SFYZADRCSA-N 0 3 159.229 -0.106 20 30 ABEDHN C=C[C@H](CO)NC[C@@H](O)COCC 662165588 409693965 /nfs/dbraw/zinc/69/39/65/409693965.db2.gz JMTYCGSHZIOWAM-RKDXNWHRSA-N 0 3 189.255 -0.480 20 30 ABEDHN C=C[C@H](CO)NCCOCCO 662165639 409694036 /nfs/dbraw/zinc/69/40/36/409694036.db2.gz KECZOYDGANYHHY-MRVPVSSYSA-N 0 3 175.228 -0.868 20 30 ABEDHN C=C[C@H](CO)NCCC(=O)N(C)C 662165287 409694571 /nfs/dbraw/zinc/69/45/71/409694571.db2.gz AMMGMYCTMFNJQA-MRVPVSSYSA-N 0 3 186.255 -0.399 20 30 ABEDHN C=C[C@H](CO)NCCn1cncn1 662165692 409694662 /nfs/dbraw/zinc/69/46/62/409694662.db2.gz MPPITKWZRUUTAN-MRVPVSSYSA-N 0 3 182.227 -0.585 20 30 ABEDHN C=C[C@H](CO)NCCC(=O)NCC 662165868 409695142 /nfs/dbraw/zinc/69/51/42/409695142.db2.gz SLMWUHBCSQDSBW-MRVPVSSYSA-N 0 3 186.255 -0.351 20 30 ABEDHN C=C[C@H](CO)NC[C@H](O)COCC 662165581 409695232 /nfs/dbraw/zinc/69/52/32/409695232.db2.gz JMTYCGSHZIOWAM-BDAKNGLRSA-N 0 3 189.255 -0.480 20 30 ABEDHN C=C[C@H](CO)NCCOCCOC 662167064 409695352 /nfs/dbraw/zinc/69/53/52/409695352.db2.gz QQQXTWZGPXCGJC-SECBINFHSA-N 0 3 189.255 -0.214 20 30 ABEDHN C=C[C@H](CO)NC[C@H](O)CC 662166125 409695375 /nfs/dbraw/zinc/69/53/75/409695375.db2.gz ZZWDSYZEAZFRHN-HTQZYQBOSA-N 0 3 159.229 -0.106 20 30 ABEDHN C=C[C@H](CO)NCC[C@H](C)O 662168554 409697408 /nfs/dbraw/zinc/69/74/08/409697408.db2.gz KQEIVZLOCJVDPR-JGVFFNPUSA-N 0 3 159.229 -0.106 20 30 ABEDHN C=C[C@H](CO)NC[C@H]1COCCO1 662168875 409697838 /nfs/dbraw/zinc/69/78/38/409697838.db2.gz YMCMZSLVLPCQEQ-BDAKNGLRSA-N 0 3 187.239 -0.462 20 30 ABEDHN C=C[C@H](CO)NCCN1CCNC1=O 662168322 409697996 /nfs/dbraw/zinc/69/79/96/409697996.db2.gz BEVJTODYGLAWAO-MRVPVSSYSA-N 0 3 199.254 -0.852 20 30 ABEDHN C=C[C@H](CO)NCC[C@@H](C)O 662168553 409698031 /nfs/dbraw/zinc/69/80/31/409698031.db2.gz KQEIVZLOCJVDPR-HTQZYQBOSA-N 0 3 159.229 -0.106 20 30 ABEDHN C=C[C@H](CO)NCCc1cn[nH]n1 662168575 409698435 /nfs/dbraw/zinc/69/84/35/409698435.db2.gz LOOOQEQFJGWZMH-SSDOTTSWSA-N 0 3 182.227 -0.516 20 30 ABEDHN C=C[C@H](CO)NC[C@@H]1COCCO1 662168877 409698524 /nfs/dbraw/zinc/69/85/24/409698524.db2.gz YMCMZSLVLPCQEQ-RKDXNWHRSA-N 0 3 187.239 -0.462 20 30 ABEDHN C=C[C@H](CO)NC[C@@H](C)O 662168746 409698577 /nfs/dbraw/zinc/69/85/77/409698577.db2.gz SKRGNKFQFZXXDZ-RNFRBKRXSA-N 0 3 145.202 -0.496 20 30 ABEDHN C=C[C@H](CO)NC[C@H](C)O 662168745 409699108 /nfs/dbraw/zinc/69/91/08/409699108.db2.gz SKRGNKFQFZXXDZ-NKWVEPMBSA-N 0 3 145.202 -0.496 20 30 ABEDHN C=CCN(C(=O)CN)[C@H](C)COC 662854390 409761393 /nfs/dbraw/zinc/76/13/93/409761393.db2.gz MTQILHIHRQTTMI-MRVPVSSYSA-N 0 3 186.255 -0.005 20 30 ABEDHN C=CCN(C(=O)CN)[C@@H](C)COC 662854392 409761644 /nfs/dbraw/zinc/76/16/44/409761644.db2.gz MTQILHIHRQTTMI-QMMMGPOBSA-N 0 3 186.255 -0.005 20 30 ABEDHN C=CCOCCCNC(=O)CN 662872480 409761758 /nfs/dbraw/zinc/76/17/58/409761758.db2.gz GAFZVGVVKWWNLF-UHFFFAOYSA-N 0 3 172.228 -0.346 20 30 ABEDHN C=CCOCCN1C[C@H](O)[C@H](O)C1 378787657 409800809 /nfs/dbraw/zinc/80/08/09/409800809.db2.gz KUTUXUXQGUBJFS-DTORHVGOSA-N 0 3 187.239 -0.774 20 30 ABEDHN C=CCOCCN(C)CCC(N)=O 378783470 409801888 /nfs/dbraw/zinc/80/18/88/409801888.db2.gz IQDRYKHIOLYZPM-UHFFFAOYSA-N 0 3 186.255 -0.004 20 30 ABEDHN C=CCCS(=O)(=O)NCCNC 379386898 409840902 /nfs/dbraw/zinc/84/09/02/409840902.db2.gz ZEUBNUGUMRBLBS-UHFFFAOYSA-N 0 3 192.284 -0.299 20 30 ABEDHN C=C[C@](C)(O)C(=O)NCCN(C)C 665111872 409841042 /nfs/dbraw/zinc/84/10/42/409841042.db2.gz KHISXKRJWMRURZ-VIFPVBQESA-N 0 3 186.255 -0.399 20 30 ABEDHN C=C[C@@](C)(O)C(=O)NCCN(C)C 665111871 409841119 /nfs/dbraw/zinc/84/11/19/409841119.db2.gz KHISXKRJWMRURZ-SECBINFHSA-N 0 3 186.255 -0.399 20 30 ABEDHN C=CCNC(=O)CNC(=O)C(C)(C)N 393745698 409990949 /nfs/dbraw/zinc/99/09/49/409990949.db2.gz LPPGTKDBMBETRE-UHFFFAOYSA-N 0 3 199.254 -0.858 20 30 ABEDHN C=CCNC(=O)CNC(=O)[C@@H](N)CC 393743646 409990524 /nfs/dbraw/zinc/99/05/24/409990524.db2.gz JMTHJPVESONEAH-ZETCQYMHSA-N 0 3 199.254 -0.858 20 30 ABEDHN C=CCNC(=O)CNC(=O)[C@H](N)CC 393771191 409993642 /nfs/dbraw/zinc/99/36/42/409993642.db2.gz JMTHJPVESONEAH-SSDOTTSWSA-N 0 3 199.254 -0.858 20 30 ABEDHN CC(C)n1cc(C=NNC(=N)N)nn1 308546141 573313887 /nfs/dbraw/zinc/31/38/87/573313887.db2.gz PSMKQUHWSVOVQL-UHFFFAOYSA-N 0 3 195.230 -0.324 20 30 ABEDHN CC[C@@H](/C(N)=N/O)N1CCNCC1 83119250 573412549 /nfs/dbraw/zinc/41/25/49/573412549.db2.gz WFPTWDDYNKQNMN-ZETCQYMHSA-N 0 3 186.259 -0.583 20 30 ABEDHN N/C(=N\O)[C@@H]1CCC[C@@H]1N 83119246 573412570 /nfs/dbraw/zinc/41/25/70/573412570.db2.gz VSGLCFHCNSAYFZ-UHNVWZDZSA-N 0 3 143.190 -0.140 20 30 ABEDHN N/C(=N\O)[C@H]1CCC[C@H]1N 83119243 573413009 /nfs/dbraw/zinc/41/30/09/573413009.db2.gz VSGLCFHCNSAYFZ-CRCLSJGQSA-N 0 3 143.190 -0.140 20 30 ABEDHN CC(C#N)C(=O)N(C)CCC(N)=O 393549773 573686560 /nfs/dbraw/zinc/68/65/60/573686560.db2.gz OXMKGURBDOHNCH-ZCFIWIBFSA-N 0 3 183.211 -0.520 20 30 ABEDHN CC(C#N)C(=O)NCCC(=O)N(C)C 45008380 573940646 /nfs/dbraw/zinc/94/06/46/573940646.db2.gz MMCYNMVRYLRXSJ-ZETCQYMHSA-N 0 3 197.238 -0.259 20 30 ABEDHN CNC(=O)C(C#N)C(C)=O 104082453 573947707 /nfs/dbraw/zinc/94/77/07/573947707.db2.gz MHDSPHMMBNWNHK-RXMQYKEDSA-N 0 3 140.142 -0.539 20 30 ABEDHN C[C@H](N)C(=O)Nc1nc[nH]n1 82255732 573991480 /nfs/dbraw/zinc/99/14/80/573991480.db2.gz SEDLNCVXFAECBP-VKHMYHEASA-N 0 3 155.161 -0.260 20 30 ABEDHN C[C@@H](N)C(=O)Nc1nc[nH]n1 82255733 573991490 /nfs/dbraw/zinc/99/14/90/573991490.db2.gz SEDLNCVXFAECBP-GSVOUGTGSA-N 0 3 155.161 -0.260 20 30 ABEDHN C#CCN1C[C@@H]2C[C@]2(CO)C1 307697100 629805455 /nfs/dbraw/zinc/80/54/55/629805455.db2.gz LMCGLOOBVHWBNY-DTWKUNHWSA-N 0 3 151.209 -0.066 20 30 ABEDHN C#CCCNC1(C(N)=O)CC1 307761342 629817459 /nfs/dbraw/zinc/81/74/59/629817459.db2.gz ZBQZVQWRPZSLGN-UHFFFAOYSA-N 0 3 152.197 -0.383 20 30 ABEDHN C#CCOCCN1CC[C@H]1CO 934011051 629866788 /nfs/dbraw/zinc/86/67/88/629866788.db2.gz ITGUGBDYOLSJLZ-VIFPVBQESA-N 0 3 169.224 -0.297 20 30 ABEDHN C#CCOCCN1CC[C@@H]1CO 934011050 629868222 /nfs/dbraw/zinc/86/82/22/629868222.db2.gz ITGUGBDYOLSJLZ-SECBINFHSA-N 0 3 169.224 -0.297 20 30 ABEDHN C[C@@H](C#N)OCCN1CC[C@H](O)C1 308184518 629999550 /nfs/dbraw/zinc/99/95/50/629999550.db2.gz IUQCYTGHPSFRSG-IUCAKERBSA-N 0 3 184.239 -0.018 20 30 ABEDHN C#CCN(C)CCCNC(=O)COC 328313800 630016341 /nfs/dbraw/zinc/01/63/41/630016341.db2.gz XJLNGPIMTIRJAO-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCNC(=O)CNC(C)(C)COC 308512575 630017993 /nfs/dbraw/zinc/01/79/93/630017993.db2.gz LKHISQWHBAONIY-UHFFFAOYSA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCCN(C)[C@@H]1COC[C@H]1O 306248188 630088115 /nfs/dbraw/zinc/08/81/15/630088115.db2.gz XEYMIOSARSKXEK-RKDXNWHRSA-N 0 3 169.224 -0.299 20 30 ABEDHN C#CCNC(=O)C[C@@H]1CNCCO1 85618980 630456430 /nfs/dbraw/zinc/45/64/30/630456430.db2.gz YPKCWBYUHJRPRA-MRVPVSSYSA-N 0 3 182.223 -0.886 20 30 ABEDHN C#CCNC(=O)C[C@H]1CNCCO1 85618983 630456520 /nfs/dbraw/zinc/45/65/20/630456520.db2.gz YPKCWBYUHJRPRA-QMMMGPOBSA-N 0 3 182.223 -0.886 20 30 ABEDHN C#CC(=O)N[C@H](CO)CN1CCCC1 908207357 630763309 /nfs/dbraw/zinc/76/33/09/630763309.db2.gz YOILKIOZKJFPRY-VIFPVBQESA-N 0 3 196.250 -0.808 20 30 ABEDHN C#CC(=O)N[C@@H](CO)CN1CCCC1 908207356 630765117 /nfs/dbraw/zinc/76/51/17/630765117.db2.gz YOILKIOZKJFPRY-SECBINFHSA-N 0 3 196.250 -0.808 20 30 ABEDHN C#CCNC(=O)[C@H](N)CCSC 163577135 630777005 /nfs/dbraw/zinc/77/70/05/630777005.db2.gz AAPCKLWAWKRVOP-SSDOTTSWSA-N 0 3 186.280 -0.184 20 30 ABEDHN C#CCNC(=O)N1CCCN(C)CC1 915908310 630780855 /nfs/dbraw/zinc/78/08/55/630780855.db2.gz NRYFLPLMMVHOOW-UHFFFAOYSA-N 0 3 195.266 -0.033 20 30 ABEDHN C=CCCC[C@H](N)C(=O)NCC(N)=O 912453590 630819161 /nfs/dbraw/zinc/81/91/61/630819161.db2.gz FXLRNEAKNNZNLJ-ZETCQYMHSA-N 0 3 199.254 -0.729 20 30 ABEDHN C=CCCC[C@@H](N)C(=O)NCC(N)=O 912453589 630818994 /nfs/dbraw/zinc/81/89/94/630818994.db2.gz FXLRNEAKNNZNLJ-SSDOTTSWSA-N 0 3 199.254 -0.729 20 30 ABEDHN CN(C)CC#CCNC(=O)CN(C)C 913518162 630829367 /nfs/dbraw/zinc/82/93/67/630829367.db2.gz GQNZZJXOMXGZKP-UHFFFAOYSA-N 0 3 197.282 -0.771 20 30 ABEDHN C=CCN(C)C[C@H](O)CO 81125660 630837402 /nfs/dbraw/zinc/83/74/02/630837402.db2.gz QOLVFGUIEORDSR-ZETCQYMHSA-N 0 3 145.202 -0.543 20 30 ABEDHN C[C@@H]1[C@H](C(=O)N[O-])CC[N@@H+]1C 844131461 630952163 /nfs/dbraw/zinc/95/21/63/630952163.db2.gz NAYRHKRDKXAHDD-PHDIDXHHSA-N 0 3 158.201 -0.168 20 30 ABEDHN C[C@@H]1[C@H](C(=O)N[O-])CC[N@H+]1C 844131461 630952168 /nfs/dbraw/zinc/95/21/68/630952168.db2.gz NAYRHKRDKXAHDD-PHDIDXHHSA-N 0 3 158.201 -0.168 20 30 ABEDHN C#CCOCCN[C@H]1COC[C@H]1OC 852164423 630980521 /nfs/dbraw/zinc/98/05/21/630980521.db2.gz ZRHDGSFRAQHPFJ-VHSXEESVSA-N 0 3 199.250 -0.360 20 30 ABEDHN C#CCOCCN[C@@H]1COC[C@H]1OC 852206249 630981119 /nfs/dbraw/zinc/98/11/19/630981119.db2.gz ZRHDGSFRAQHPFJ-NXEZZACHSA-N 0 3 199.250 -0.360 20 30 ABEDHN C#CCOCCN1C[C@@H](O)[C@H](OC)C1 852139539 630981642 /nfs/dbraw/zinc/98/16/42/630981642.db2.gz BVQOOLBCSZVDAB-NXEZZACHSA-N 0 3 199.250 -0.672 20 30 ABEDHN C=C[C@H](O)C(=O)NCCN1CCCC1 854298385 630986344 /nfs/dbraw/zinc/98/63/44/630986344.db2.gz CCBDPPNDCJSHCM-VIFPVBQESA-N 0 3 198.266 -0.255 20 30 ABEDHN C=C[C@@H](O)C(=O)NCCN1CCCC1 854298384 630988335 /nfs/dbraw/zinc/98/83/35/630988335.db2.gz CCBDPPNDCJSHCM-SECBINFHSA-N 0 3 198.266 -0.255 20 30 ABEDHN CC#CC(=O)NCCN(C)CCO 924999276 631037461 /nfs/dbraw/zinc/03/74/61/631037461.db2.gz DRVQJJRCXSHUHD-UHFFFAOYSA-N 0 3 184.239 -0.950 20 30 ABEDHN C#CCN1C(=O)N[C@@H](CN(C)C)C1=O 925275719 631039957 /nfs/dbraw/zinc/03/99/57/631039957.db2.gz TZZUIULTWDUNRS-ZETCQYMHSA-N 0 3 195.222 -0.898 20 30 ABEDHN C#CCN1C(=O)N[C@H](CN(C)C)C1=O 925275718 631041811 /nfs/dbraw/zinc/04/18/11/631041811.db2.gz TZZUIULTWDUNRS-SSDOTTSWSA-N 0 3 195.222 -0.898 20 30 ABEDHN CCCN(CCO)C[C@H](O)CC#N 929273151 631089235 /nfs/dbraw/zinc/08/92/35/631089235.db2.gz OFJIFEPDCHQYHA-SECBINFHSA-N 0 3 186.255 -0.035 20 30 ABEDHN C[C@@H](O)[C@@H](O)CN1CCC(C#N)CC1 929416403 631091841 /nfs/dbraw/zinc/09/18/41/631091841.db2.gz LCNDABBMFZAGKX-SCZZXKLOSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H](O)[C@H](O)CN1CCC(C#N)CC1 929416404 631091999 /nfs/dbraw/zinc/09/19/99/631091999.db2.gz LCNDABBMFZAGKX-WCBMZHEXSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H](O)[C@@H](O)CN1CCC(C#N)CC1 929416405 631092939 /nfs/dbraw/zinc/09/29/39/631092939.db2.gz LCNDABBMFZAGKX-WPRPVWTQSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H](O)[C@H](O)CN1CCC(C#N)CC1 929416402 631093030 /nfs/dbraw/zinc/09/30/30/631093030.db2.gz LCNDABBMFZAGKX-PSASIEDQSA-N 0 3 198.266 -0.036 20 30 ABEDHN CCN(CCO)C[C@H](O)CC#N 929513415 631096108 /nfs/dbraw/zinc/09/61/08/631096108.db2.gz JJQKYDLUPOIIHT-MRVPVSSYSA-N 0 3 172.228 -0.425 20 30 ABEDHN CN(C[C@H](O)CC#N)CC(C)(C)O 929654132 631096891 /nfs/dbraw/zinc/09/68/91/631096891.db2.gz JXVAFBYGXSXZLM-MRVPVSSYSA-N 0 3 186.255 -0.036 20 30 ABEDHN C=C1CCN(C[C@H](O)CO)CC1 929604409 631097253 /nfs/dbraw/zinc/09/72/53/631097253.db2.gz PIKKLJORQXVHJA-VIFPVBQESA-N 0 3 171.240 -0.008 20 30 ABEDHN CCN(CCCO)C[C@H](O)CC#N 929752508 631099999 /nfs/dbraw/zinc/09/99/99/631099999.db2.gz KXRNUDKNGZDUQB-SECBINFHSA-N 0 3 186.255 -0.035 20 30 ABEDHN C#CCN(CC)C[C@@H](O)[C@@H](C)O 929786152 631100966 /nfs/dbraw/zinc/10/09/66/631100966.db2.gz FKHCMFVVXSEECM-RKDXNWHRSA-N 0 3 171.240 -0.317 20 30 ABEDHN CN(C[C@H](O)CC#N)C[C@H](O)C1CC1 929805535 631101575 /nfs/dbraw/zinc/10/15/75/631101575.db2.gz DXQVCWYOZYSXLQ-ZJUUUORDSA-N 0 3 198.266 -0.036 20 30 ABEDHN C#CCN(CC)C[C@H](O)[C@H](C)O 929786151 631101567 /nfs/dbraw/zinc/10/15/67/631101567.db2.gz FKHCMFVVXSEECM-IUCAKERBSA-N 0 3 171.240 -0.317 20 30 ABEDHN C#CCN(CC)C[C@H](O)CO 929789612 631102411 /nfs/dbraw/zinc/10/24/11/631102411.db2.gz XMIOGRJHFIBOJN-QMMMGPOBSA-N 0 3 157.213 -0.705 20 30 ABEDHN CO[C@@H]1CCN(C[C@H](O)CC#N)C1 929786216 631102482 /nfs/dbraw/zinc/10/24/82/631102482.db2.gz HQLQWCCALPUPAH-RKDXNWHRSA-N 0 3 184.239 -0.018 20 30 ABEDHN C#CCN(CC)C[C@@H](O)[C@H](C)O 929786150 631102544 /nfs/dbraw/zinc/10/25/44/631102544.db2.gz FKHCMFVVXSEECM-DTWKUNHWSA-N 0 3 171.240 -0.317 20 30 ABEDHN CN(C[C@@H](O)C1CC1)C[C@H](O)CC#N 929805534 631102564 /nfs/dbraw/zinc/10/25/64/631102564.db2.gz DXQVCWYOZYSXLQ-NXEZZACHSA-N 0 3 198.266 -0.036 20 30 ABEDHN C#CCN(CC)C[C@H](O)[C@@H](C)O 929786149 631102673 /nfs/dbraw/zinc/10/26/73/631102673.db2.gz FKHCMFVVXSEECM-BDAKNGLRSA-N 0 3 171.240 -0.317 20 30 ABEDHN CC1(C)CN(C[C@H](O)CC#N)C[C@@H]1O 930271545 631109422 /nfs/dbraw/zinc/10/94/22/631109422.db2.gz WIWUBVGAMBBWCY-BDAKNGLRSA-N 0 3 198.266 -0.036 20 30 ABEDHN CC1(C)CN(C[C@H](O)CC#N)C[C@H]1O 930271547 631109902 /nfs/dbraw/zinc/10/99/02/631109902.db2.gz WIWUBVGAMBBWCY-RKDXNWHRSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H]1C[C@@H](O)CN(C[C@H](O)CC#N)C1 930670853 631113741 /nfs/dbraw/zinc/11/37/41/631113741.db2.gz MJCKDYJKOZUUEJ-IVZWLZJFSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H]1C[C@H](O)CN(C[C@H](O)CC#N)C1 930670852 631114733 /nfs/dbraw/zinc/11/47/33/631114733.db2.gz MJCKDYJKOZUUEJ-BBBLOLIVSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H](CCO)N(C)C[C@H](O)CC#N 930864341 631116545 /nfs/dbraw/zinc/11/65/45/631116545.db2.gz VUBHPVLIDGAJTH-DTWKUNHWSA-N 0 3 186.255 -0.036 20 30 ABEDHN C[C@H](CCO)N(C)C[C@H](O)CC#N 930864342 631116906 /nfs/dbraw/zinc/11/69/06/631116906.db2.gz VUBHPVLIDGAJTH-RKDXNWHRSA-N 0 3 186.255 -0.036 20 30 ABEDHN C#CCN(C[C@H](O)CO)C(C)C 932384262 631130986 /nfs/dbraw/zinc/13/09/86/631130986.db2.gz OVLXKVGRIZWBLI-VIFPVBQESA-N 0 3 171.240 -0.317 20 30 ABEDHN C#CCNC(=O)CN[C@@H]1COC[C@H]1C 932496090 631135643 /nfs/dbraw/zinc/13/56/43/631135643.db2.gz AOACXEPDDXIBNC-RKDXNWHRSA-N 0 3 196.250 -0.640 20 30 ABEDHN C#CCNC(=O)CN[C@H]1COC[C@H]1C 932496081 631135931 /nfs/dbraw/zinc/13/59/31/631135931.db2.gz AOACXEPDDXIBNC-BDAKNGLRSA-N 0 3 196.250 -0.640 20 30 ABEDHN C#CCNC(=O)CN[C@@H]1COC[C@@H]1C 932496086 631135939 /nfs/dbraw/zinc/13/59/39/631135939.db2.gz AOACXEPDDXIBNC-DTWKUNHWSA-N 0 3 196.250 -0.640 20 30 ABEDHN C#CCNC(=O)CN[C@H]1COC[C@@H]1C 932496088 631136368 /nfs/dbraw/zinc/13/63/68/631136368.db2.gz AOACXEPDDXIBNC-IUCAKERBSA-N 0 3 196.250 -0.640 20 30 ABEDHN C#CCNC(=O)CCN1CC[C@H]1CO 934017195 631142381 /nfs/dbraw/zinc/14/23/81/631142381.db2.gz FTCFYPKVPZMZHG-VIFPVBQESA-N 0 3 196.250 -0.808 20 30 ABEDHN C#CCNC(=O)CCN1CC[C@@H]1CO 934017193 631143433 /nfs/dbraw/zinc/14/34/33/631143433.db2.gz FTCFYPKVPZMZHG-SECBINFHSA-N 0 3 196.250 -0.808 20 30 ABEDHN C=CCN1C[C@H](O)[C@H](CNC(C)=O)C1 957780324 631162144 /nfs/dbraw/zinc/16/21/44/631162144.db2.gz OWNBWJUOLMBNHH-ZJUUUORDSA-N 0 3 198.266 -0.399 20 30 ABEDHN C=CCN1C[C@@H](O)[C@H](CNC(C)=O)C1 957780321 631161677 /nfs/dbraw/zinc/16/16/77/631161677.db2.gz OWNBWJUOLMBNHH-NXEZZACHSA-N 0 3 198.266 -0.399 20 30 ABEDHN C=CCN1C[C@H](CNC(C)=O)[C@@H](O)C1 957780322 631161818 /nfs/dbraw/zinc/16/18/18/631161818.db2.gz OWNBWJUOLMBNHH-UWVGGRQHSA-N 0 3 198.266 -0.399 20 30 ABEDHN C=CCN1C[C@@H](O)[C@@H](CNC(C)=O)C1 957780323 631162162 /nfs/dbraw/zinc/16/21/62/631162162.db2.gz OWNBWJUOLMBNHH-VHSXEESVSA-N 0 3 198.266 -0.399 20 30 ABEDHN Cc1nn(C)c(C)c1C=NNC(=N)N 252446769 631165166 /nfs/dbraw/zinc/16/51/66/631165166.db2.gz ASJVMAZBBKOFCQ-UHFFFAOYSA-N 0 3 194.242 -0.146 20 30 ABEDHN C#CCN[C@H]1CCN(C(=O)COC)C1 1018388751 631172075 /nfs/dbraw/zinc/17/20/75/631172075.db2.gz PTCOWFBAKVPUBB-VIFPVBQESA-N 0 3 196.250 -0.544 20 30 ABEDHN C#CCN[C@H]1CCN(C(C)=O)C1 1018375425 631172299 /nfs/dbraw/zinc/17/22/99/631172299.db2.gz LBBWUARNFUFZHN-VIFPVBQESA-N 0 3 166.224 -0.170 20 30 ABEDHN CO[C@@H](CN)C(=O)NCC(C)(C)C#N 227408016 1224226894 /nfs/dbraw/zinc/22/68/94/1224226894.db2.gz DPAAIGKUNSDBSC-ZETCQYMHSA-N 0 3 199.254 -0.374 20 30 ABEDHN CO[C@@H](CN)C(=O)N[C@@H](C)CC#N 227380185 1224226938 /nfs/dbraw/zinc/22/69/38/1224226938.db2.gz VCSPOICVFOKBAR-BQBZGAKWSA-N 0 3 185.227 -0.622 20 30 ABEDHN C=C(Cl)CNC(=O)[C@H](CN)OC 227404345 1224226914 /nfs/dbraw/zinc/22/69/14/1224226914.db2.gz TYWXDGYKFVQQQY-LURJTMIESA-N 0 3 192.646 -0.171 20 30 ABEDHN CO[C@@H](CN)C(=O)N(C)[C@@H](C)CC#N 227383239 1224226998 /nfs/dbraw/zinc/22/69/98/1224226998.db2.gz YCRVRZRUVJFOLR-YUMQZZPRSA-N 0 3 199.254 -0.279 20 30 ABEDHN CO[C@@H](CN)C(=O)NCCCCC#N 227385978 1224227074 /nfs/dbraw/zinc/22/70/74/1224227074.db2.gz MWULTRAEWZHLBB-QMMMGPOBSA-N 0 3 199.254 -0.230 20 30 ABEDHN CC[C@@H](CC#N)NC(=O)[C@H](CN)OC 227381357 1224227096 /nfs/dbraw/zinc/22/70/96/1224227096.db2.gz YIPKFTTTXWQPDE-YUMQZZPRSA-N 0 3 199.254 -0.231 20 30 ABEDHN CO[C@@H](CN)C(=O)N(C)[C@H](C)CC#N 227383257 1224227151 /nfs/dbraw/zinc/22/71/51/1224227151.db2.gz YCRVRZRUVJFOLR-SFYZADRCSA-N 0 3 199.254 -0.279 20 30 ABEDHN C=C[C@H](C)NC(=O)[C@H](CN)OC 227405273 1224227288 /nfs/dbraw/zinc/22/72/88/1224227288.db2.gz VVFFZWDWXOAQFW-BQBZGAKWSA-N 0 3 172.228 -0.349 20 30 ABEDHN C=C[C@@H](C)NC(=O)[C@H](CN)OC 227405267 1224227415 /nfs/dbraw/zinc/22/74/15/1224227415.db2.gz VVFFZWDWXOAQFW-RQJHMYQMSA-N 0 3 172.228 -0.349 20 30 ABEDHN C=CCCNC(=O)[C@H](CN)OC 227404502 1224227436 /nfs/dbraw/zinc/22/74/36/1224227436.db2.gz MSUUXFYWDDLSEO-ZETCQYMHSA-N 0 3 172.228 -0.348 20 30 ABEDHN CO[C@@H](CN)C(=O)N[C@H](C)CC#N 227380200 1224228011 /nfs/dbraw/zinc/22/80/11/1224228011.db2.gz VCSPOICVFOKBAR-RQJHMYQMSA-N 0 3 185.227 -0.622 20 30 ABEDHN CC[C@H](CC#N)NC(=O)[C@H](CN)OC 227381360 1224228505 /nfs/dbraw/zinc/22/85/05/1224228505.db2.gz YIPKFTTTXWQPDE-SFYZADRCSA-N 0 3 199.254 -0.231 20 30 ABEDHN N#CC[C@@H](O)CN1CC[C@H](O)C1 306345813 1224256018 /nfs/dbraw/zinc/25/60/18/1224256018.db2.gz QJZIIINTZXFTML-SFYZADRCSA-N 0 3 170.212 -0.672 20 30 ABEDHN N#CCCCN1C[C@H](O)[C@@H](CO)C1 316307540 1224301113 /nfs/dbraw/zinc/30/11/13/1224301113.db2.gz FKNRNHLVTXTRIX-BDAKNGLRSA-N 0 3 184.239 -0.425 20 30 ABEDHN N#CCCCN1C[C@@H](O)[C@@H](CO)C1 316307549 1224301446 /nfs/dbraw/zinc/30/14/46/1224301446.db2.gz FKNRNHLVTXTRIX-RKDXNWHRSA-N 0 3 184.239 -0.425 20 30 ABEDHN N#CCCCN1C[C@@H](O)[C@H](CO)C1 316307545 1224301941 /nfs/dbraw/zinc/30/19/41/1224301941.db2.gz FKNRNHLVTXTRIX-DTWKUNHWSA-N 0 3 184.239 -0.425 20 30 ABEDHN N#CCCCN1C[C@@H](CO)[C@@H](O)C1 316307548 1224302194 /nfs/dbraw/zinc/30/21/94/1224302194.db2.gz FKNRNHLVTXTRIX-IUCAKERBSA-N 0 3 184.239 -0.425 20 30 ABEDHN N#CC[C@H]1CCCN(C[C@H](O)CO)C1 397666277 1224336499 /nfs/dbraw/zinc/33/64/99/1224336499.db2.gz GUNOPKMNPTTZOU-ZJUUUORDSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CC[C@@H]1CCCN(C[C@H](O)CO)C1 397666272 1224337156 /nfs/dbraw/zinc/33/71/56/1224337156.db2.gz GUNOPKMNPTTZOU-UWVGGRQHSA-N 0 3 198.266 -0.035 20 30 ABEDHN CC#CC(=O)NCCN(C)CCOC 801148141 1224355940 /nfs/dbraw/zinc/35/59/40/1224355940.db2.gz SIQJWGNYPXTMDQ-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCNCCNC(=O)c1cc[nH]c1 1127896994 1224367441 /nfs/dbraw/zinc/36/74/41/1224367441.db2.gz LWBQCNLPFBDDRK-UHFFFAOYSA-N 0 3 191.234 -0.033 20 30 ABEDHN C[C@H](O)CN(C)C[C@H](O)CC#N 1351134018 1224471200 /nfs/dbraw/zinc/47/12/00/1224471200.db2.gz VAHRXDXFFNXWDE-JGVFFNPUSA-N 0 3 172.228 -0.426 20 30 ABEDHN C[C@H](N)C(=O)NC1(C#N)CCOCC1 1574086102 1224491375 /nfs/dbraw/zinc/49/13/75/1224491375.db2.gz BTUAZJXFXXXWHQ-ZETCQYMHSA-N 0 3 197.238 -0.477 20 30 ABEDHN Cc1[nH]nc(NC(=O)[C@@H](C)N)c1C#N 1574087584 1224491654 /nfs/dbraw/zinc/49/16/54/1224491654.db2.gz LPZMZSONZSSPOE-SCSAIBSYSA-N 0 3 193.210 -0.125 20 30 ABEDHN C[C@@H](N)C(=O)Nc1cnn(CC#N)c1 1574084953 1224491726 /nfs/dbraw/zinc/49/17/26/1224491726.db2.gz YYBWICZMLCNEOL-ZCFIWIBFSA-N 0 3 193.210 -0.308 20 30 ABEDHN C[C@H](N)C(=O)N1CC[C@@](O)(CC#N)C1 1574086345 1224491872 /nfs/dbraw/zinc/49/18/72/1224491872.db2.gz KKXMLKXGQHQUKU-CBAPKCEASA-N 0 3 197.238 -0.789 20 30 ABEDHN C[C@H](N)C(=O)N1CC[C@](O)(CC#N)C1 1574086346 1224492010 /nfs/dbraw/zinc/49/20/10/1224492010.db2.gz KKXMLKXGQHQUKU-IONNQARKSA-N 0 3 197.238 -0.789 20 30 ABEDHN C[C@H](N)C(=O)N1CC[C@](F)(C#N)C1 1574086671 1224492026 /nfs/dbraw/zinc/49/20/26/1224492026.db2.gz TWYIYCOSRBDKBF-XPUUQOCRSA-N 0 3 185.202 -0.202 20 30 ABEDHN C[C@H](N)C(=O)N1CC[C@@](F)(C#N)C1 1574086665 1224492075 /nfs/dbraw/zinc/49/20/75/1224492075.db2.gz TWYIYCOSRBDKBF-POYBYMJQSA-N 0 3 185.202 -0.202 20 30 ABEDHN NCC(=O)NCC#C[C@H]1CCCCO1 1574087895 1224493050 /nfs/dbraw/zinc/49/30/50/1224493050.db2.gz VLDLHITWMFRZLV-SECBINFHSA-N 0 3 196.250 -0.366 20 30 ABEDHN NCC(=O)NCC#C[C@@H]1CCCCO1 1574087896 1224493271 /nfs/dbraw/zinc/49/32/71/1224493271.db2.gz VLDLHITWMFRZLV-VIFPVBQESA-N 0 3 196.250 -0.366 20 30 ABEDHN N#Cc1cncc(N2CCNCC2)n1 169322488 526777668 /nfs/dbraw/zinc/77/76/68/526777668.db2.gz XRQHTSZSBPQRNB-UHFFFAOYSA-N 0 3 189.222 -0.242 20 30 ABEDHN C=CCC1(O)CNC1 86716132 537935858 /nfs/dbraw/zinc/93/58/58/537935858.db2.gz YRRFDOIRSGIAAC-UHFFFAOYSA-N 0 3 113.160 -0.103 20 30 ABEDHN C#C[C@@H]1CNCCN1 104703117 537955363 /nfs/dbraw/zinc/95/53/63/537955363.db2.gz PSFLRGZLUKYRBI-ZCFIWIBFSA-N 0 3 110.160 -0.819 20 30 ABEDHN C#C[C@H]1CNCCN1 104703120 537955493 /nfs/dbraw/zinc/95/54/93/537955493.db2.gz PSFLRGZLUKYRBI-LURJTMIESA-N 0 3 110.160 -0.819 20 30 ABEDHN C=CCN(C)CCC(N)=O 168896324 538177304 /nfs/dbraw/zinc/17/73/04/538177304.db2.gz PRLVTACLLVAEHJ-UHFFFAOYSA-N 0 3 142.202 -0.020 20 30 ABEDHN COC(=O)C#C[C@H]1CCCN1 258262381 538286679 /nfs/dbraw/zinc/28/66/79/538286679.db2.gz RILWSHSCVDXZGX-SSDOTTSWSA-N 0 3 153.181 -0.085 20 30 ABEDHN COC(=O)C#C[C@@H]1CCCN1 258262382 538289161 /nfs/dbraw/zinc/28/91/61/538289161.db2.gz RILWSHSCVDXZGX-ZETCQYMHSA-N 0 3 153.181 -0.085 20 30 ABEDHN C#C[C@]1(N)CCOC1 306765882 538309693 /nfs/dbraw/zinc/30/96/93/538309693.db2.gz NNMYXEYERWZUPC-LURJTMIESA-N 0 3 111.144 -0.263 20 30 ABEDHN C#C[C@@]1(N)CCOC1 306765887 538310072 /nfs/dbraw/zinc/31/00/72/538310072.db2.gz NNMYXEYERWZUPC-ZCFIWIBFSA-N 0 3 111.144 -0.263 20 30 ABEDHN COCC#CCN(C)[C@H](C)CO 379334765 538353365 /nfs/dbraw/zinc/35/33/65/538353365.db2.gz QASWKZXVDCOMRB-SECBINFHSA-N 0 3 171.240 -0.051 20 30 ABEDHN C=CCC[C@H](O)CNC1(C(N)=O)CC1 379662641 538427046 /nfs/dbraw/zinc/42/70/46/538427046.db2.gz RTDIPPQUHHLALV-QMMMGPOBSA-N 0 3 198.266 -0.079 20 30 ABEDHN C=CCC[C@@H](O)CNC1(C(N)=O)CC1 379662640 538427080 /nfs/dbraw/zinc/42/70/80/538427080.db2.gz RTDIPPQUHHLALV-MRVPVSSYSA-N 0 3 198.266 -0.079 20 30 ABEDHN C#CCOc1ccnc(NN)n1 87876917 541304352 /nfs/dbraw/zinc/30/43/52/541304352.db2.gz ICDZTNOBNAQNNE-UHFFFAOYSA-N 0 3 164.168 -0.226 20 30 ABEDHN CNCC(=O)Nc1n[nH]cc1C#N 82276128 756973288 /nfs/dbraw/zinc/97/32/88/756973288.db2.gz MZWYXMPJMPFFMS-UHFFFAOYSA-N 0 3 179.183 -0.561 20 30 ABEDHN C#CCNCCNC(=O)C1CC1 135047390 756990937 /nfs/dbraw/zinc/99/09/37/756990937.db2.gz RNEORUAHBDKLRQ-UHFFFAOYSA-N 0 3 166.224 -0.265 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)C(N)=O 44823071 572483323 /nfs/dbraw/zinc/48/33/23/572483323.db2.gz XELXLVPKKMMVKB-UHNVWZDZSA-N 0 3 169.184 -0.864 20 30 ABEDHN CNC(=O)CNC(=O)C(C)C#N 44822469 572483356 /nfs/dbraw/zinc/48/33/56/572483356.db2.gz LTDUTACFSIMLNJ-YFKPBYRVSA-N 0 3 169.184 -0.992 20 30 ABEDHN C[C@@H]1COC[C@H]1NCC(=O)NCC#N 699819641 757469751 /nfs/dbraw/zinc/46/97/51/757469751.db2.gz KLYFGGIQPOJGTL-HTQZYQBOSA-N 0 3 197.238 -0.749 20 30 ABEDHN C#CCCN1CCN(C)C[C@H]1CO 699483038 757469970 /nfs/dbraw/zinc/46/99/70/757469970.db2.gz LTQSOHGSISNEGQ-JTQLQIEISA-N 0 3 182.267 -0.382 20 30 ABEDHN C#CCCN1CCN(C)C[C@@H]1CO 699483041 757470593 /nfs/dbraw/zinc/47/05/93/757470593.db2.gz LTQSOHGSISNEGQ-SNVBAGLBSA-N 0 3 182.267 -0.382 20 30 ABEDHN C[C@H]1COC[C@H]1NCC(=O)NCC#N 699819642 757471636 /nfs/dbraw/zinc/47/16/36/757471636.db2.gz KLYFGGIQPOJGTL-JGVFFNPUSA-N 0 3 197.238 -0.749 20 30 ABEDHN C[C@@H]1COC[C@@H]1NCC(=O)NCC#N 699819643 757474945 /nfs/dbraw/zinc/47/49/45/757474945.db2.gz KLYFGGIQPOJGTL-SFYZADRCSA-N 0 3 197.238 -0.749 20 30 ABEDHN C[C@H]1COC[C@@H]1NCC(=O)NCC#N 699819644 757475099 /nfs/dbraw/zinc/47/50/99/757475099.db2.gz KLYFGGIQPOJGTL-YUMQZZPRSA-N 0 3 197.238 -0.749 20 30 ABEDHN CCCNC/C(N)=N/O 70199665 572659726 /nfs/dbraw/zinc/65/97/26/572659726.db2.gz PYKGKVBSNAUTLK-UHFFFAOYSA-N 0 3 131.179 -0.268 20 30 ABEDHN N#C[C@H]1CC[C@H](N2C[C@H](O)[C@H](O)C2)C1 1117704329 757628174 /nfs/dbraw/zinc/62/81/74/757628174.db2.gz DAXZGRYLENYTEO-AATLWQCWSA-N 0 3 196.250 -0.284 20 30 ABEDHN N#C[C@H]1CC[C@@H](N2C[C@H](O)[C@H](O)C2)C1 1117704333 757630562 /nfs/dbraw/zinc/63/05/62/757630562.db2.gz DAXZGRYLENYTEO-QCLAVDOMSA-N 0 3 196.250 -0.284 20 30 ABEDHN N#C[C@@H]1CC[C@H](N2C[C@H](O)[C@H](O)C2)C1 1117704334 757632366 /nfs/dbraw/zinc/63/23/66/757632366.db2.gz DAXZGRYLENYTEO-RGOKHQFPSA-N 0 3 196.250 -0.284 20 30 ABEDHN N#C[C@@H]1CC[C@@H](N2C[C@H](O)[C@H](O)C2)C1 1117704331 757636223 /nfs/dbraw/zinc/63/62/23/757636223.db2.gz DAXZGRYLENYTEO-KYXWUPHJSA-N 0 3 196.250 -0.284 20 30 ABEDHN C=C[C@@H]1OCC[C@H]1CNC(=O)CN 1118205022 757670272 /nfs/dbraw/zinc/67/02/72/757670272.db2.gz GLERSOJODHFRRZ-YUMQZZPRSA-N 0 3 184.239 -0.348 20 30 ABEDHN CN[C@@H](C)C(=O)Nc1n[nH]cc1C#N 1118506623 757684374 /nfs/dbraw/zinc/68/43/74/757684374.db2.gz RVBZETFQIKIKGE-YFKPBYRVSA-N 0 3 193.210 -0.172 20 30 ABEDHN C#CC(C)(C)N(C)C[C@H](O)CO 1119851613 757804303 /nfs/dbraw/zinc/80/43/03/757804303.db2.gz NJLBNHHWTOIACT-QMMMGPOBSA-N 0 3 171.240 -0.317 20 30 ABEDHN CC#CCNCCNC(=O)CCOC 1122409391 757836920 /nfs/dbraw/zinc/83/69/20/757836920.db2.gz LCQCRIACWOPTGN-UHFFFAOYSA-N 0 3 198.266 -0.248 20 30 ABEDHN CC#CCNCCNC(=O)C(F)F 1122424713 757837314 /nfs/dbraw/zinc/83/73/14/757837314.db2.gz ORAZEWVBGDFMFK-UHFFFAOYSA-N 0 3 190.193 -0.019 20 30 ABEDHN C#CCNCCNC(=O)C(F)F 1122372587 757837362 /nfs/dbraw/zinc/83/73/62/757837362.db2.gz MJDCWBAPLGHWIG-UHFFFAOYSA-N 0 3 176.166 -0.410 20 30 ABEDHN CC#CCNCCNC(=O)COC 1122330094 757837535 /nfs/dbraw/zinc/83/75/35/757837535.db2.gz JBVFKLNARMJMHP-UHFFFAOYSA-N 0 3 184.239 -0.638 20 30 ABEDHN C#CCNCCNC(=O)CCOC 1122388132 757837972 /nfs/dbraw/zinc/83/79/72/757837972.db2.gz MLBUGNQOCVOMQT-UHFFFAOYSA-N 0 3 184.239 -0.638 20 30 ABEDHN C#CCNCCNC(=O)C(C)(F)F 1122568481 757839681 /nfs/dbraw/zinc/83/96/81/757839681.db2.gz ADHPOTXXVZKOSL-UHFFFAOYSA-N 0 3 190.193 -0.019 20 30 ABEDHN C#CCNCCNC(=O)[C@@H]1C[C@H]1C 1122958663 757844283 /nfs/dbraw/zinc/84/42/83/757844283.db2.gz JNRALVKCMNCYMG-RKDXNWHRSA-N 0 3 180.251 -0.019 20 30 ABEDHN C#CCNCCNC(=O)[C@@H]1CCCO1 1123144461 757844951 /nfs/dbraw/zinc/84/49/51/757844951.db2.gz SAULTEOPPSPRFI-VIFPVBQESA-N 0 3 196.250 -0.496 20 30 ABEDHN C#CCNCCNC(=O)[C@H]1C[C@H]1C 1122958660 757844968 /nfs/dbraw/zinc/84/49/68/757844968.db2.gz JNRALVKCMNCYMG-BDAKNGLRSA-N 0 3 180.251 -0.019 20 30 ABEDHN CC#CCNCCNC(=O)COCC 1122979539 757845136 /nfs/dbraw/zinc/84/51/36/757845136.db2.gz XWEUUTZFULRHKT-UHFFFAOYSA-N 0 3 198.266 -0.248 20 30 ABEDHN C#CCNCCNC(=O)[C@H]1C[C@@H]1C 1122958662 757845788 /nfs/dbraw/zinc/84/57/88/757845788.db2.gz JNRALVKCMNCYMG-IUCAKERBSA-N 0 3 180.251 -0.019 20 30 ABEDHN C#CCNCCNC(=O)[C@@H]1C[C@@H]1C 1122958661 757846205 /nfs/dbraw/zinc/84/62/05/757846205.db2.gz JNRALVKCMNCYMG-DTWKUNHWSA-N 0 3 180.251 -0.019 20 30 ABEDHN C#CCNCCNC(=O)[C@H]1CCCO1 1123144460 757846217 /nfs/dbraw/zinc/84/62/17/757846217.db2.gz SAULTEOPPSPRFI-SECBINFHSA-N 0 3 196.250 -0.496 20 30 ABEDHN C#CCNCCNC(=O)COCC 1123014766 757846387 /nfs/dbraw/zinc/84/63/87/757846387.db2.gz VLNLAMMPMCTRKB-UHFFFAOYSA-N 0 3 184.239 -0.638 20 30 ABEDHN C#CCNCCNC(=O)CSC 1123158548 757847439 /nfs/dbraw/zinc/84/74/39/757847439.db2.gz ORDLTUIRZKYFJY-UHFFFAOYSA-N 0 3 186.280 -0.312 20 30 ABEDHN C#CCNCCNC(=O)c1ccc[nH]1 1123440132 757847464 /nfs/dbraw/zinc/84/74/64/757847464.db2.gz LZXPAMYDTCRIDQ-UHFFFAOYSA-N 0 3 191.234 -0.033 20 30 ABEDHN C#CCNCCNC(=O)[C@H](C)COC 1124748490 757860481 /nfs/dbraw/zinc/86/04/81/757860481.db2.gz FENHZPMXRDERGX-SECBINFHSA-N 0 3 198.266 -0.392 20 30 ABEDHN C#CCNCCNC(=O)c1ccn[nH]1 1123891086 757855551 /nfs/dbraw/zinc/85/55/51/757855551.db2.gz KSWHCPSNWXTNBK-UHFFFAOYSA-N 0 3 192.222 -0.638 20 30 ABEDHN C#CCNCCNC(=O)[C@@H](C)OCC 1123957529 757855921 /nfs/dbraw/zinc/85/59/21/757855921.db2.gz QKVOVBLOCPZONW-SECBINFHSA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)[C@H](C)OCC 1123957530 757856108 /nfs/dbraw/zinc/85/61/08/757856108.db2.gz QKVOVBLOCPZONW-VIFPVBQESA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)[C@@H](C)OC 1124272782 757858537 /nfs/dbraw/zinc/85/85/37/757858537.db2.gz IELSQVHZGHHOPO-MRVPVSSYSA-N 0 3 184.239 -0.640 20 30 ABEDHN C#CCNCCNC(=O)COC(C)C 1124425084 757858665 /nfs/dbraw/zinc/85/86/65/757858665.db2.gz NSRDEDZMGZGFCT-UHFFFAOYSA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)COCCC 1124482513 757858772 /nfs/dbraw/zinc/85/87/72/757858772.db2.gz FBMOTBRSHMVPJR-UHFFFAOYSA-N 0 3 198.266 -0.248 20 30 ABEDHN C#CCNCCNC(=O)[C@@H](C)COC 1124748491 757858914 /nfs/dbraw/zinc/85/89/14/757858914.db2.gz FENHZPMXRDERGX-VIFPVBQESA-N 0 3 198.266 -0.392 20 30 ABEDHN C#CCNCCNC(=O)[C@H](CC)OC 1124568293 757858973 /nfs/dbraw/zinc/85/89/73/757858973.db2.gz UUIXRNMLKDSFTK-VIFPVBQESA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)c1cn[nH]c1 1124067966 757859077 /nfs/dbraw/zinc/85/90/77/757859077.db2.gz SCCVKBUEWKGTCK-UHFFFAOYSA-N 0 3 192.222 -0.638 20 30 ABEDHN C#CCNCCNC(=O)[C@@H]1CCOC1 1124493954 757859169 /nfs/dbraw/zinc/85/91/69/757859169.db2.gz CUQKWTGASCMHQT-SECBINFHSA-N 0 3 196.250 -0.638 20 30 ABEDHN C#CCNCCNC(=O)c1ccon1 1124186783 757859407 /nfs/dbraw/zinc/85/94/07/757859407.db2.gz PQENRMLVOAYVBX-UHFFFAOYSA-N 0 3 193.206 -0.373 20 30 ABEDHN CC#CCNCCNC(=O)[C@H](C)OC 1124291980 757859421 /nfs/dbraw/zinc/85/94/21/757859421.db2.gz ARGPPVPNTRYCMV-VIFPVBQESA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)C[C@H](C)OC 1124621714 757859642 /nfs/dbraw/zinc/85/96/42/757859642.db2.gz OVKUGRYATXACPY-VIFPVBQESA-N 0 3 198.266 -0.250 20 30 ABEDHN C=CCCC(=O)NCCNCC(N)=O 1124635908 757859810 /nfs/dbraw/zinc/85/98/10/757859810.db2.gz CSXHFAPQZIYXDF-UHFFFAOYSA-N 0 3 199.254 -0.856 20 30 ABEDHN C#CCNCCNC(=O)CCOCC 1124710846 757859943 /nfs/dbraw/zinc/85/99/43/757859943.db2.gz MFXXBHIZOVSMAD-UHFFFAOYSA-N 0 3 198.266 -0.248 20 30 ABEDHN C#CCNCCNC(=O)C[C@@H](C)OC 1124621713 757860076 /nfs/dbraw/zinc/86/00/76/757860076.db2.gz OVKUGRYATXACPY-SECBINFHSA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)COCC=C 1124787619 757860158 /nfs/dbraw/zinc/86/01/58/757860158.db2.gz GIKPOHNROAWBNF-UHFFFAOYSA-N 0 3 196.250 -0.472 20 30 ABEDHN C#CCNCCNC(=O)[C@@H](CC)OC 1124568292 757860537 /nfs/dbraw/zinc/86/05/37/757860537.db2.gz UUIXRNMLKDSFTK-SECBINFHSA-N 0 3 198.266 -0.250 20 30 ABEDHN CC#CCNCCNC(=O)[C@@H](C)OC 1124291978 757861370 /nfs/dbraw/zinc/86/13/70/757861370.db2.gz ARGPPVPNTRYCMV-SECBINFHSA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCNCCNC(=O)[C@H](C)OC 1124272783 757860724 /nfs/dbraw/zinc/86/07/24/757860724.db2.gz IELSQVHZGHHOPO-QMMMGPOBSA-N 0 3 184.239 -0.640 20 30 ABEDHN C#CCNCCNC(=O)[C@H]1CCOC1 1124493956 757861029 /nfs/dbraw/zinc/86/10/29/757861029.db2.gz CUQKWTGASCMHQT-VIFPVBQESA-N 0 3 196.250 -0.638 20 30 ABEDHN C#CCNCCNC(=O)CCCOC 1124089029 757861390 /nfs/dbraw/zinc/86/13/90/757861390.db2.gz QQIUPPNMQZQRFN-UHFFFAOYSA-N 0 3 198.266 -0.248 20 30 ABEDHN C#CCNCCNC(=O)c1cocn1 1124778279 757861545 /nfs/dbraw/zinc/86/15/45/757861545.db2.gz MZIMYMJUYYUXCO-UHFFFAOYSA-N 0 3 193.206 -0.373 20 30 ABEDHN C#CCNCCNC(=O)CC(C)(C)O 1126477546 757863629 /nfs/dbraw/zinc/86/36/29/757863629.db2.gz QYAQCDPTANIDCU-UHFFFAOYSA-N 0 3 198.266 -0.514 20 30 ABEDHN C#CCNCCNC(=O)c1ncc[nH]1 1126800767 757863639 /nfs/dbraw/zinc/86/36/39/757863639.db2.gz NBZOVFPHWKXZAK-UHFFFAOYSA-N 0 3 192.222 -0.638 20 30 ABEDHN C#CCNCCNC(=O)[C@H](O)C(C)C 1126632340 757864029 /nfs/dbraw/zinc/86/40/29/757864029.db2.gz ONFQTTUYOQLFEK-SECBINFHSA-N 0 3 198.266 -0.658 20 30 ABEDHN C#CCNCCNC(=O)C#CC(C)C 1126827826 757864078 /nfs/dbraw/zinc/86/40/78/757864078.db2.gz CNZCUJZCSIWULS-UHFFFAOYSA-N 0 3 192.262 -0.015 20 30 ABEDHN C#CCNCCNC(=O)c1cnco1 1132026479 757866577 /nfs/dbraw/zinc/86/65/77/757866577.db2.gz HPEBCTXPQFPFSY-UHFFFAOYSA-N 0 3 193.206 -0.373 20 30 ABEDHN C#CCNCCNC(=O)c1cnon1 1135573380 757868790 /nfs/dbraw/zinc/86/87/90/757868790.db2.gz BESATOBNPYBTDA-UHFFFAOYSA-N 0 3 194.194 -0.978 20 30 ABEDHN N/C(=N/[O-])[C@H]1C[N@@H+]2CCC[C@@H]2CO1 85791614 573153836 /nfs/dbraw/zinc/15/38/36/573153836.db2.gz NUJDTUCTLNPQAS-RNFRBKRXSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/[O-])[C@H]1C[N@H+]2CCC[C@@H]2CO1 85791614 573153840 /nfs/dbraw/zinc/15/38/40/573153840.db2.gz NUJDTUCTLNPQAS-RNFRBKRXSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/O)[C@H]1CN2CCC[C@@H]2CO1 85791614 573153847 /nfs/dbraw/zinc/15/38/47/573153847.db2.gz NUJDTUCTLNPQAS-RNFRBKRXSA-N 0 3 185.227 -0.404 20 30 ABEDHN C=C(CN(C)C)C(=O)NC[C@H](C)O 308372773 573385678 /nfs/dbraw/zinc/38/56/78/573385678.db2.gz LRGYEWJBWRYYLG-QMMMGPOBSA-N 0 3 186.255 -0.399 20 30 ABEDHN CC[C@H](/C(N)=N/O)N1CCNCC1 83119251 573411991 /nfs/dbraw/zinc/41/19/91/573411991.db2.gz WFPTWDDYNKQNMN-SSDOTTSWSA-N 0 3 186.259 -0.583 20 30 ABEDHN N/C(=N\O)[C@@H]1CCC[C@H]1N 83119244 573412196 /nfs/dbraw/zinc/41/21/96/573412196.db2.gz VSGLCFHCNSAYFZ-RFZPGFLSSA-N 0 3 143.190 -0.140 20 30 ABEDHN CC(C)(N)/C(N)=N/O 83119226 573415000 /nfs/dbraw/zinc/41/50/00/573415000.db2.gz UXLRRFKVYYZHMY-UHFFFAOYSA-N 0 3 117.152 -0.530 20 30 ABEDHN CC[C@H](CO)NCC(=O)NCCC#N 35116590 572014681 /nfs/dbraw/zinc/01/46/81/572014681.db2.gz OXWOXSAQIUJSEF-MRVPVSSYSA-N 0 3 199.254 -0.623 20 30 ABEDHN CNC(=O)CCNC(=O)C(C)C#N 45008736 572505420 /nfs/dbraw/zinc/50/54/20/572505420.db2.gz VKXNHFCIXZTHBS-LURJTMIESA-N 0 3 183.211 -0.602 20 30 ABEDHN C#CCNC(=O)[C@@H](N)C1CCC1 307091877 572871514 /nfs/dbraw/zinc/87/15/14/572871514.db2.gz RMBLPOHRVLMPNN-QMMMGPOBSA-N 0 3 166.224 -0.137 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@@H](C)OC 308258410 573088241 /nfs/dbraw/zinc/08/82/41/573088241.db2.gz LCHBDFIRRKNHDA-RITPCOANSA-N 0 3 184.195 -0.524 20 30 ABEDHN C=C(CN(C)C)C(=O)NC 118254362 573390655 /nfs/dbraw/zinc/39/06/55/573390655.db2.gz PYQLCWSGAPUTDW-UHFFFAOYSA-N 0 3 142.202 -0.150 20 30 ABEDHN C#CCNC(=O)CN[C@H](CO)C(C)C 308642565 573615908 /nfs/dbraw/zinc/61/59/08/573615908.db2.gz FNLFKCVMVSOOFF-SECBINFHSA-N 0 3 198.266 -0.658 20 30 ABEDHN CC(C#N)C(=O)N(C)CCC(N)=O 393549772 573687750 /nfs/dbraw/zinc/68/77/50/573687750.db2.gz OXMKGURBDOHNCH-LURJTMIESA-N 0 3 183.211 -0.520 20 30 ABEDHN CC(C#N)C(=O)NCCCC(N)=O 44823722 573931974 /nfs/dbraw/zinc/93/19/74/573931974.db2.gz BVGXIKALSJSGCX-ZCFIWIBFSA-N 0 3 183.211 -0.472 20 30 ABEDHN CC(C#N)C(=O)NCCC(N)=O 44823128 573932487 /nfs/dbraw/zinc/93/24/87/573932487.db2.gz CWICLRBDEMKFOB-RXMQYKEDSA-N 0 3 169.184 -0.862 20 30 ABEDHN CNC(=O)CN(C)C(=O)C(C)C#N 44822593 573932520 /nfs/dbraw/zinc/93/25/20/573932520.db2.gz CRDFKMRVFCREEQ-ZCFIWIBFSA-N 0 3 183.211 -0.650 20 30 ABEDHN CC(C#N)C(=O)N(C)CC(N)=O 44822582 573933342 /nfs/dbraw/zinc/93/33/42/573933342.db2.gz NRYDBOWRRBIGQU-RXMQYKEDSA-N 0 3 169.184 -0.910 20 30 ABEDHN CNC(=O)CN(C)C(=O)C(C)C#N 44822592 573933385 /nfs/dbraw/zinc/93/33/85/573933385.db2.gz CRDFKMRVFCREEQ-LURJTMIESA-N 0 3 183.211 -0.650 20 30 ABEDHN CC(C#N)C(=O)NCC(=O)N(C)C 44822481 573933524 /nfs/dbraw/zinc/93/35/24/573933524.db2.gz YJLKFGUYJYQLEC-ZCFIWIBFSA-N 0 3 183.211 -0.650 20 30 ABEDHN CNC(=O)CCNC(=O)C(C)C#N 45008740 573940016 /nfs/dbraw/zinc/94/00/16/573940016.db2.gz VKXNHFCIXZTHBS-ZCFIWIBFSA-N 0 3 183.211 -0.602 20 30 ABEDHN C[C@H]1[C@@H](O)CCN1C[C@H](O)CC#N 1170323220 761046032 /nfs/dbraw/zinc/04/60/32/761046032.db2.gz BTTIWEVJSVGGGX-YIZRAAEISA-N 0 3 184.239 -0.284 20 30 ABEDHN N#CC[C@@H](O)CN1C[C@@H]2[C@@H](CO)[C@@H]2C1 1194649795 761674113 /nfs/dbraw/zinc/67/41/13/761674113.db2.gz SSCIADMPJMKGKT-IMSYWVGJSA-N 0 3 196.250 -0.569 20 30 ABEDHN C#CCN1CCC(OCC(N)=O)CC1 1252678807 767187025 /nfs/dbraw/zinc/18/70/25/767187025.db2.gz NLPTYRDXPOGYFX-UHFFFAOYSA-N 0 3 196.250 -0.414 20 30 ABEDHN COCC[C@@H](N)C(=O)NC[C@@H](C)C#N 54158188 1169094320 /nfs/dbraw/zinc/09/43/20/1169094320.db2.gz NUEYFOQQKXADHY-JGVFFNPUSA-N 0 3 199.254 -0.374 20 30 ABEDHN COCC[C@@H](N)C(=O)NC[C@H](C)C#N 54158187 1169094641 /nfs/dbraw/zinc/09/46/41/1169094641.db2.gz NUEYFOQQKXADHY-HTQZYQBOSA-N 0 3 199.254 -0.374 20 30 ABEDHN COCC[C@H](N)C(=O)NC[C@H](C)C#N 54158189 1169094753 /nfs/dbraw/zinc/09/47/53/1169094753.db2.gz NUEYFOQQKXADHY-SFYZADRCSA-N 0 3 199.254 -0.374 20 30 ABEDHN COCC[C@H](N)C(=O)NC[C@@H](C)C#N 54158190 1169096025 /nfs/dbraw/zinc/09/60/25/1169096025.db2.gz NUEYFOQQKXADHY-YUMQZZPRSA-N 0 3 199.254 -0.374 20 30 ABEDHN C#CC(=O)NC1CCN(C)CC1 82266262 1169108490 /nfs/dbraw/zinc/10/84/90/1169108490.db2.gz USXVYEGKTDEOQZ-UHFFFAOYSA-N 0 3 166.224 -0.170 20 30 ABEDHN C#CCNCC(=O)NCc1cnc[nH]1 86157561 1169122008 /nfs/dbraw/zinc/12/20/08/1169122008.db2.gz MHGFUAMCQOCSHD-UHFFFAOYSA-N 0 3 192.222 -0.751 20 30 ABEDHN C=CCNC(=O)[C@H]1CNCCN1C 219056337 673937839 /nfs/dbraw/zinc/93/78/39/673937839.db2.gz CFKVETAJWOUTMM-MRVPVSSYSA-N 0 3 183.255 -0.808 20 30 ABEDHN C=CCNC(=O)[C@@H]1CNCCN1C 219056411 673937852 /nfs/dbraw/zinc/93/78/52/673937852.db2.gz CFKVETAJWOUTMM-QMMMGPOBSA-N 0 3 183.255 -0.808 20 30 ABEDHN C#CCN1C[C@H]2[C@H](CNC(C)=O)[C@H]2C1 977676698 673949592 /nfs/dbraw/zinc/94/95/92/673949592.db2.gz JVPRMXBQNMKVDQ-RTCCRHLQSA-N 0 3 192.262 -0.067 20 30 ABEDHN C#CCN(CC)C(=O)[C@H](N)CCOC 130054464 1169181491 /nfs/dbraw/zinc/18/14/91/1169181491.db2.gz MHOOWLJFCXBLBU-SECBINFHSA-N 0 3 198.266 -0.168 20 30 ABEDHN C=C(C)C[C@@H](N)C(N)=O 78724866 673962085 /nfs/dbraw/zinc/96/20/85/673962085.db2.gz YMGPMDFPUYKVGX-RXMQYKEDSA-N 0 3 128.175 -0.235 20 30 ABEDHN C=C(C)C[C@H](N)C(N)=O 78724864 673962265 /nfs/dbraw/zinc/96/22/65/673962265.db2.gz YMGPMDFPUYKVGX-YFKPBYRVSA-N 0 3 128.175 -0.235 20 30 ABEDHN C#CCN(CC)C(=O)[C@@H](N)CCOC 130054725 1169183548 /nfs/dbraw/zinc/18/35/48/1169183548.db2.gz MHOOWLJFCXBLBU-VIFPVBQESA-N 0 3 198.266 -0.168 20 30 ABEDHN C#CCN1C[C@@](C)(CO)[C@@](C)(CO)C1 702227010 673978884 /nfs/dbraw/zinc/97/88/84/673978884.db2.gz HDWILDCNHXLQML-PHIMTYICSA-N 0 3 197.278 -0.068 20 30 ABEDHN CC#CCN1C[C@@H](CO)[C@@H](CO)C1 705294501 673986996 /nfs/dbraw/zinc/98/69/96/673986996.db2.gz ZWHIEZKFVLNTFA-AOOOYVTPSA-N 0 3 183.251 -0.458 20 30 ABEDHN N#CCCCN1C[C@@H](O)C[C@H]1CO 142453690 1169208831 /nfs/dbraw/zinc/20/88/31/1169208831.db2.gz MSQYXNOBRGQHMI-IUCAKERBSA-N 0 3 184.239 -0.282 20 30 ABEDHN C=CCNC(=O)CN[C@H]1COC[C@H]1C 710896463 673997607 /nfs/dbraw/zinc/99/76/07/673997607.db2.gz DTZQXEUHGWWDSJ-BDAKNGLRSA-N 0 3 198.266 -0.087 20 30 ABEDHN C#CCN[C@](C)(CO)COC 716906389 674026690 /nfs/dbraw/zinc/02/66/90/674026690.db2.gz CNZZRASAQSKTTE-MRVPVSSYSA-N 0 3 157.213 -0.393 20 30 ABEDHN C#CCN[C@@](C)(CO)COC 716906391 674026894 /nfs/dbraw/zinc/02/68/94/674026894.db2.gz CNZZRASAQSKTTE-QMMMGPOBSA-N 0 3 157.213 -0.393 20 30 ABEDHN C=C[C@H](CO)NC(COC)COC 717524249 674047905 /nfs/dbraw/zinc/04/79/05/674047905.db2.gz ASIJDKMCSWTOIC-MRVPVSSYSA-N 0 3 189.255 -0.216 20 30 ABEDHN C[C@H](C#N)C(=O)NCC#CCN(C)C 717665467 674048513 /nfs/dbraw/zinc/04/85/13/674048513.db2.gz GUJVHQVWBQEGQG-SECBINFHSA-N 0 3 193.250 -0.173 20 30 ABEDHN C[C@@H](C#N)C(=O)NCC#CCN(C)C 717665468 674048579 /nfs/dbraw/zinc/04/85/79/674048579.db2.gz GUJVHQVWBQEGQG-VIFPVBQESA-N 0 3 193.250 -0.173 20 30 ABEDHN C#CC[C@@H](CO)NCc1c[nH]cn1 717740970 674049021 /nfs/dbraw/zinc/04/90/21/674049021.db2.gz SKTMTXYYHFRVJL-QMMMGPOBSA-N 0 3 179.223 -0.117 20 30 ABEDHN C#CC[C@@H](CO)NCc1cnc[nH]1 717740970 674049023 /nfs/dbraw/zinc/04/90/23/674049023.db2.gz SKTMTXYYHFRVJL-QMMMGPOBSA-N 0 3 179.223 -0.117 20 30 ABEDHN C#CC[C@H](CO)NCc1c[nH]cn1 717740968 674049575 /nfs/dbraw/zinc/04/95/75/674049575.db2.gz SKTMTXYYHFRVJL-MRVPVSSYSA-N 0 3 179.223 -0.117 20 30 ABEDHN C#CC[C@H](CO)NCc1cnc[nH]1 717740968 674049578 /nfs/dbraw/zinc/04/95/78/674049578.db2.gz SKTMTXYYHFRVJL-MRVPVSSYSA-N 0 3 179.223 -0.117 20 30 ABEDHN C#CC[C@@H](CO)NCc1cnn(C)c1 717760520 674051003 /nfs/dbraw/zinc/05/10/03/674051003.db2.gz MYTVIXDJTFICRI-JTQLQIEISA-N 0 3 193.250 -0.106 20 30 ABEDHN C#CC[C@H](CO)NCc1cnn(C)c1 717760521 674051072 /nfs/dbraw/zinc/05/10/72/674051072.db2.gz MYTVIXDJTFICRI-SNVBAGLBSA-N 0 3 193.250 -0.106 20 30 ABEDHN CCN(C[C@H](O)CC#N)[C@@H](C)CO 930579607 674053749 /nfs/dbraw/zinc/05/37/49/674053749.db2.gz HPTAMNLTCORRQL-DTWKUNHWSA-N 0 3 186.255 -0.036 20 30 ABEDHN CCN(C[C@H](O)CC#N)[C@H](C)CO 930537873 674053922 /nfs/dbraw/zinc/05/39/22/674053922.db2.gz HPTAMNLTCORRQL-RKDXNWHRSA-N 0 3 186.255 -0.036 20 30 ABEDHN CC[C@H](CO)N(C)C[C@H](O)CC#N 930598782 674054486 /nfs/dbraw/zinc/05/44/86/674054486.db2.gz RVVLOIDGWQBTSA-RKDXNWHRSA-N 0 3 186.255 -0.036 20 30 ABEDHN CC[C@@H](CO)N(C)C[C@H](O)CC#N 930598780 674055226 /nfs/dbraw/zinc/05/52/26/674055226.db2.gz RVVLOIDGWQBTSA-DTWKUNHWSA-N 0 3 186.255 -0.036 20 30 ABEDHN CN(C)CC#CCNC(=O)C(F)F 717898107 674057329 /nfs/dbraw/zinc/05/73/29/674057329.db2.gz DWTZRJJNTVMQNN-UHFFFAOYSA-N 0 3 190.193 -0.067 20 30 ABEDHN C#CCN[C@@H]1CCN(C(=O)COC)C1 965958231 674076683 /nfs/dbraw/zinc/07/66/83/674076683.db2.gz PTCOWFBAKVPUBB-SECBINFHSA-N 0 3 196.250 -0.544 20 30 ABEDHN C#CCN[C@@H]1CCN(C(C)=O)C1 965957900 674077298 /nfs/dbraw/zinc/07/72/98/674077298.db2.gz LBBWUARNFUFZHN-SECBINFHSA-N 0 3 166.224 -0.170 20 30 ABEDHN C#CCN(C)CCC(=O)NC 219451219 1169346524 /nfs/dbraw/zinc/34/65/24/1169346524.db2.gz OIIUZKPDTZKBBM-UHFFFAOYSA-N 0 3 154.213 -0.313 20 30 ABEDHN C#C[C@@H](CC)NC(=O)[C@H](N)CCOC 229983927 1169394235 /nfs/dbraw/zinc/39/42/35/1169394235.db2.gz LFLZQZUKEOMIGI-DTWKUNHWSA-N 0 3 198.266 -0.122 20 30 ABEDHN C#C[C@H](CC)NC(=O)[C@H](N)CCOC 229983928 1169395546 /nfs/dbraw/zinc/39/55/46/1169395546.db2.gz LFLZQZUKEOMIGI-RKDXNWHRSA-N 0 3 198.266 -0.122 20 30 ABEDHN C#C[C@H](CC)NC(=O)[C@@H](N)CCOC 229983922 1169396806 /nfs/dbraw/zinc/39/68/06/1169396806.db2.gz LFLZQZUKEOMIGI-BDAKNGLRSA-N 0 3 198.266 -0.122 20 30 ABEDHN C#C[C@@H](CC)NC(=O)[C@@H](N)CCOC 229983919 1169397123 /nfs/dbraw/zinc/39/71/23/1169397123.db2.gz LFLZQZUKEOMIGI-IUCAKERBSA-N 0 3 198.266 -0.122 20 30 ABEDHN C=CCCOCCNC(=O)CN 231804651 1169407104 /nfs/dbraw/zinc/40/71/04/1169407104.db2.gz JTEWLYCASVOLPE-UHFFFAOYSA-N 0 3 172.228 -0.346 20 30 ABEDHN C[C@H](N)c1cn(CC#N)nn1 260080908 1169445388 /nfs/dbraw/zinc/44/53/88/1169445388.db2.gz IYDRLUYEPPZBMN-YFKPBYRVSA-N 0 3 151.173 -0.179 20 30 ABEDHN C[C@@H](N)c1cn(CC#N)nn1 260080899 1169445452 /nfs/dbraw/zinc/44/54/52/1169445452.db2.gz IYDRLUYEPPZBMN-RXMQYKEDSA-N 0 3 151.173 -0.179 20 30 ABEDHN N#CC[C@@]1(O)CCN(CCO)C1 260663497 1169451921 /nfs/dbraw/zinc/45/19/21/1169451921.db2.gz SZQPJWLZYYSJCR-MRVPVSSYSA-N 0 3 170.212 -0.671 20 30 ABEDHN N#CC[C@]1(O)CCN(CCO)C1 260663500 1169452090 /nfs/dbraw/zinc/45/20/90/1169452090.db2.gz SZQPJWLZYYSJCR-QMMMGPOBSA-N 0 3 170.212 -0.671 20 30 ABEDHN Cc1[nH]cnc1CC(=O)NCC#N 307505058 1169524828 /nfs/dbraw/zinc/52/48/28/1169524828.db2.gz KTVNTMLBNYZHEI-UHFFFAOYSA-N 0 3 178.195 -0.100 20 30 ABEDHN N#CC[C@@H](O)CN1CC[C@H](CO)C1 379386713 1169580320 /nfs/dbraw/zinc/58/03/20/1169580320.db2.gz YNSBMXYLYPFSDE-DTWKUNHWSA-N 0 3 184.239 -0.425 20 30 ABEDHN N#CC[C@@H](O)CN1CC[C@@H](CO)C1 379386714 1169580460 /nfs/dbraw/zinc/58/04/60/1169580460.db2.gz YNSBMXYLYPFSDE-RKDXNWHRSA-N 0 3 184.239 -0.425 20 30 ABEDHN C=CC[C@@H](CO)CNC(=O)[C@H](C)N 379574156 1169590009 /nfs/dbraw/zinc/59/00/09/1169590009.db2.gz JUMSVMDOUSRKAD-JGVFFNPUSA-N 0 3 186.255 -0.366 20 30 ABEDHN C=CC[C@H](CO)CNC(=O)[C@H](C)N 379574164 1169590737 /nfs/dbraw/zinc/59/07/37/1169590737.db2.gz JUMSVMDOUSRKAD-YUMQZZPRSA-N 0 3 186.255 -0.366 20 30 ABEDHN C#CCNC(=O)[C@@H](N)CC(F)F 388447750 1169626410 /nfs/dbraw/zinc/62/64/10/1169626410.db2.gz WIMXIRZWWCZDDS-YFKPBYRVSA-N 0 3 176.166 -0.282 20 30 ABEDHN C#CCNC(=O)[C@H](N)CC(F)F 388447741 1169627068 /nfs/dbraw/zinc/62/70/68/1169627068.db2.gz WIMXIRZWWCZDDS-RXMQYKEDSA-N 0 3 176.166 -0.282 20 30 ABEDHN C=CCNC(=O)CNC[C@@H](O)CC 393823976 1169645969 /nfs/dbraw/zinc/64/59/69/1169645969.db2.gz FGDSPSVTWMIDLT-QMMMGPOBSA-N 0 3 186.255 -0.351 20 30 ABEDHN C=CCNC(=O)CNC[C@H](O)CC 393823974 1169646549 /nfs/dbraw/zinc/64/65/49/1169646549.db2.gz FGDSPSVTWMIDLT-MRVPVSSYSA-N 0 3 186.255 -0.351 20 30 ABEDHN N#CCCCN1CC[C@@H](O)[C@H](CO)C1 396828608 1169658483 /nfs/dbraw/zinc/65/84/83/1169658483.db2.gz FGLCVMSCZIYZSY-VHSXEESVSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCCN1CC[C@@H](O)[C@@H](CO)C1 396828606 1169659708 /nfs/dbraw/zinc/65/97/08/1169659708.db2.gz FGLCVMSCZIYZSY-NXEZZACHSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCCN1CC[C@H](O)[C@H](CO)C1 396828607 1169659829 /nfs/dbraw/zinc/65/98/29/1169659829.db2.gz FGLCVMSCZIYZSY-UWVGGRQHSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CCCCN1CC[C@H](O)[C@@H](CO)C1 396828609 1169660824 /nfs/dbraw/zinc/66/08/24/1169660824.db2.gz FGLCVMSCZIYZSY-ZJUUUORDSA-N 0 3 198.266 -0.035 20 30 ABEDHN C=CCn1cc(CNC(=O)CN)nn1 401959307 1169679630 /nfs/dbraw/zinc/67/96/30/1169679630.db2.gz TYUNZKQLFNVESO-UHFFFAOYSA-N 0 3 195.226 -0.961 20 30 ABEDHN C[C@@H](N)C(=O)Nc1n[nH]cc1C#N 1261459714 1170114523 /nfs/dbraw/zinc/11/45/23/1170114523.db2.gz YXBYKZMVYGLUJV-SCSAIBSYSA-N 0 3 179.183 -0.433 20 30 ABEDHN C[C@@H](O)CN(C)C[C@H](O)CC#N 1262283738 1170127471 /nfs/dbraw/zinc/12/74/71/1170127471.db2.gz VAHRXDXFFNXWDE-HTQZYQBOSA-N 0 3 172.228 -0.426 20 30 ABEDHN CO[C@H]1CCN(C[C@H](O)CC#N)C1 1262231581 1170128804 /nfs/dbraw/zinc/12/88/04/1170128804.db2.gz HQLQWCCALPUPAH-BDAKNGLRSA-N 0 3 184.239 -0.018 20 30 ABEDHN C#CCn1cc(CNC[C@@H](C)O)cn1 1262573625 1170132671 /nfs/dbraw/zinc/13/26/71/1170132671.db2.gz ZLJZVXMZLIYXPM-SECBINFHSA-N 0 3 193.250 -0.013 20 30 ABEDHN C#CCn1cc(CNC[C@H](C)O)cn1 1262573626 1170132806 /nfs/dbraw/zinc/13/28/06/1170132806.db2.gz ZLJZVXMZLIYXPM-VIFPVBQESA-N 0 3 193.250 -0.013 20 30 ABEDHN COC(=O)C1CN(C(=O)C(C)C#N)C1 1262655900 1170134566 /nfs/dbraw/zinc/13/45/66/1170134566.db2.gz DCUGIHOAGCYUJC-LURJTMIESA-N 0 3 196.206 -0.223 20 30 ABEDHN COC(=O)C1CN(C(=O)C(C)C#N)C1 1262655901 1170135626 /nfs/dbraw/zinc/13/56/26/1170135626.db2.gz DCUGIHOAGCYUJC-ZCFIWIBFSA-N 0 3 196.206 -0.223 20 30 ABEDHN N#CC[C@@H](O)CN1CCC(CO)CC1 1323705688 1170220409 /nfs/dbraw/zinc/22/04/09/1170220409.db2.gz ZTJIFWAVQOXTFA-SNVBAGLBSA-N 0 3 198.266 -0.035 20 30 ABEDHN CNC(=O)CCN(C)C[C@H](O)CC#N 1323702177 1170221989 /nfs/dbraw/zinc/22/19/89/1170221989.db2.gz GBDFGRLMISSZPS-MRVPVSSYSA-N 0 3 199.254 -0.671 20 30 ABEDHN N#CC[C@@]1(O)CCN(CCCO)C1 1326017709 1170234769 /nfs/dbraw/zinc/23/47/69/1170234769.db2.gz HGBITSOPYNCTBL-SECBINFHSA-N 0 3 184.239 -0.281 20 30 ABEDHN N#CC[C@]1(O)CCN(CCCO)C1 1326017710 1170234874 /nfs/dbraw/zinc/23/48/74/1170234874.db2.gz HGBITSOPYNCTBL-VIFPVBQESA-N 0 3 184.239 -0.281 20 30 ABEDHN C[C@H](N)C(=O)Nc1n[nH]cc1C#N 1326032420 1170236795 /nfs/dbraw/zinc/23/67/95/1170236795.db2.gz YXBYKZMVYGLUJV-BYPYZUCNSA-N 0 3 179.183 -0.433 20 30 ABEDHN C=C[C@@H](COC)NCCC(N)=O 1327992977 1170256797 /nfs/dbraw/zinc/25/67/97/1170256797.db2.gz SJJOHADIWJXTMM-ZETCQYMHSA-N 0 3 172.228 -0.348 20 30 ABEDHN C=C[C@H](COC)NCCC(N)=O 1327992976 1170256908 /nfs/dbraw/zinc/25/69/08/1170256908.db2.gz SJJOHADIWJXTMM-SSDOTTSWSA-N 0 3 172.228 -0.348 20 30 ABEDHN C=CCNC1(C(N)=O)CCOCC1 1327897493 1170257858 /nfs/dbraw/zinc/25/78/58/1170257858.db2.gz JBPXHAXNMYUGSK-UHFFFAOYSA-N 0 3 184.239 -0.204 20 30 ABEDHN COCC#CC(=O)N(C)CCN(C)C 1328112482 1170260009 /nfs/dbraw/zinc/26/00/09/1170260009.db2.gz QMHQEAXCVKVFGE-UHFFFAOYSA-N 0 3 198.266 -0.344 20 30 ABEDHN N#C[C@H]1CC[C@@H](NC(=O)CN)C1 1329519628 1170270350 /nfs/dbraw/zinc/27/03/50/1170270350.db2.gz GHDIPZKTJZQRNM-NKWVEPMBSA-N 0 3 167.212 -0.246 20 30 ABEDHN C#CCN(CC1CC1)C[C@H](O)CO 1332684569 1170311771 /nfs/dbraw/zinc/31/17/71/1170311771.db2.gz NSUBCKIARIZXRM-JTQLQIEISA-N 0 3 183.251 -0.315 20 30 ABEDHN C[C@]1(O)CCN(C[C@H](O)CC#N)C1 1333998476 1170335509 /nfs/dbraw/zinc/33/55/09/1170335509.db2.gz BMUQJOAEWFUOIG-BDAKNGLRSA-N 0 3 184.239 -0.282 20 30 ABEDHN C[C@@]1(O)CCN(C[C@H](O)CC#N)C1 1333998487 1170335923 /nfs/dbraw/zinc/33/59/23/1170335923.db2.gz BMUQJOAEWFUOIG-RKDXNWHRSA-N 0 3 184.239 -0.282 20 30 ABEDHN C[C@H](CO)N(C)C[C@H](O)CC#N 1334237586 1170336919 /nfs/dbraw/zinc/33/69/19/1170336919.db2.gz ABWAMLWFNURGFX-HTQZYQBOSA-N 0 3 172.228 -0.426 20 30 ABEDHN C=CCN(C)C[C@H](O)[C@H](C)O 1334095260 1170337311 /nfs/dbraw/zinc/33/73/11/1170337311.db2.gz WHUFZNFFRKLMEG-YUMQZZPRSA-N 0 3 159.229 -0.154 20 30 ABEDHN C=CCN(C)C[C@@H](O)[C@H](C)O 1334095258 1170337772 /nfs/dbraw/zinc/33/77/72/1170337772.db2.gz WHUFZNFFRKLMEG-JGVFFNPUSA-N 0 3 159.229 -0.154 20 30 ABEDHN C=CCN(C)C[C@H](O)[C@@H](C)O 1334095259 1170337799 /nfs/dbraw/zinc/33/77/99/1170337799.db2.gz WHUFZNFFRKLMEG-SFYZADRCSA-N 0 3 159.229 -0.154 20 30 ABEDHN C=CCN(C)C[C@@H](O)[C@@H](C)O 1334095257 1170339301 /nfs/dbraw/zinc/33/93/01/1170339301.db2.gz WHUFZNFFRKLMEG-HTQZYQBOSA-N 0 3 159.229 -0.154 20 30 ABEDHN C#CCNC(=O)CCNCCF 1335352381 1170355108 /nfs/dbraw/zinc/35/51/08/1170355108.db2.gz UEEIFTGNAPQWDX-UHFFFAOYSA-N 0 3 172.203 -0.315 20 30 ABEDHN CCC(C#N)C(=O)N[C@H]1CCOC1=O 1335728650 1170357765 /nfs/dbraw/zinc/35/77/65/1170357765.db2.gz AQPMVWFLLZUPFU-RQJHMYQMSA-N 0 3 196.206 -0.032 20 30 ABEDHN CCC(C#N)C(=O)N[C@H]1CCOC1=O 1335728643 1170360150 /nfs/dbraw/zinc/36/01/50/1170360150.db2.gz AQPMVWFLLZUPFU-BQBZGAKWSA-N 0 3 196.206 -0.032 20 30 ABEDHN C#C[C@@H](C)N(C)C[C@H](O)CO 1335958555 1170363879 /nfs/dbraw/zinc/36/38/79/1170363879.db2.gz MJRQYXMRKKTXSA-SFYZADRCSA-N 0 3 157.213 -0.707 20 30 ABEDHN C#C[C@H](C)N(C)C[C@H](O)CO 1335958556 1170364020 /nfs/dbraw/zinc/36/40/20/1170364020.db2.gz MJRQYXMRKKTXSA-YUMQZZPRSA-N 0 3 157.213 -0.707 20 30 ABEDHN N#CC[C@@H](O)CN1CCC[C@H](CO)C1 1343225772 1170455304 /nfs/dbraw/zinc/45/53/04/1170455304.db2.gz LXAUDGXCGJQXGV-VHSXEESVSA-N 0 3 198.266 -0.035 20 30 ABEDHN N#CC[C@@H](O)CN1CCC[C@@H](CO)C1 1343225771 1170455710 /nfs/dbraw/zinc/45/57/10/1170455710.db2.gz LXAUDGXCGJQXGV-NXEZZACHSA-N 0 3 198.266 -0.035 20 30 ABEDHN CNC(=NOC1CCOCC1)NC 1350001775 1170516258 /nfs/dbraw/zinc/51/62/58/1170516258.db2.gz ZFZUCBZGFURSOR-UHFFFAOYSA-N 0 3 187.243 -0.108 20 30 ABEDHN C#C[C@H](C)N(C)C[C@@H](O)[C@@H](C)O 1351411793 1170525474 /nfs/dbraw/zinc/52/54/74/1170525474.db2.gz QKKKUVCDYPIHKG-DJLDLDEBSA-N 0 3 171.240 -0.318 20 30 ABEDHN C#C[C@H](C)N(C)C[C@H](O)[C@H](C)O 1351411792 1170526352 /nfs/dbraw/zinc/52/63/52/1170526352.db2.gz QKKKUVCDYPIHKG-CIUDSAMLSA-N 0 3 171.240 -0.318 20 30 ABEDHN C[C@@H]1[C@H](O)CCN1C[C@H](O)CC#N 1351455141 1170526801 /nfs/dbraw/zinc/52/68/01/1170526801.db2.gz BTTIWEVJSVGGGX-IWSPIJDZSA-N 0 3 184.239 -0.284 20 30 ABEDHN C#C[C@H](C)N(C)C[C@H](O)[C@@H](C)O 1351411795 1170527116 /nfs/dbraw/zinc/52/71/16/1170527116.db2.gz QKKKUVCDYPIHKG-YIZRAAEISA-N 0 3 171.240 -0.318 20 30 ABEDHN C#C[C@H](C)N(C)C[C@@H](O)[C@H](C)O 1351411794 1170527222 /nfs/dbraw/zinc/52/72/22/1170527222.db2.gz QKKKUVCDYPIHKG-XHNCKOQMSA-N 0 3 171.240 -0.318 20 30 ABEDHN CC#CCNCCC(=O)NC(N)=O 1353299410 1170536087 /nfs/dbraw/zinc/53/60/87/1170536087.db2.gz GKLXRFKZFLENGB-UHFFFAOYSA-N 0 3 183.211 -0.816 20 30 ABEDHN CN(CCCO)C[C@H](O)CC#N 1354739619 1170549264 /nfs/dbraw/zinc/54/92/64/1170549264.db2.gz WNCRQVHQJXXWBB-MRVPVSSYSA-N 0 3 172.228 -0.425 20 30 ABEDHN CN(CCC(N)=O)C[C@H](O)CC#N 1354753118 1170550557 /nfs/dbraw/zinc/55/05/57/1170550557.db2.gz ZOFNJCFBZYMNNT-SSDOTTSWSA-N 0 3 185.227 -0.932 20 30 ABEDHN C#CC(=O)N1C[C@H]2CCN(C)[C@H]2C1 1355381380 1170554914 /nfs/dbraw/zinc/55/49/14/1170554914.db2.gz QVDURMOOUVKRQH-BDAKNGLRSA-N 0 3 178.235 -0.218 20 30 ABEDHN N#Cc1csc(CNC(=O)CN)n1 1523456503 1170631884 /nfs/dbraw/zinc/63/18/84/1170631884.db2.gz LYXBAIVKSNKECW-UHFFFAOYSA-N 0 3 196.235 -0.410 20 30 ABEDHN C=C[C@@H]1OCCC[C@H]1NC(=O)CN 1573309921 1170675626 /nfs/dbraw/zinc/67/56/26/1170675626.db2.gz CIUYUDIFBCFPAU-SFYZADRCSA-N 0 3 184.239 -0.205 20 30 ABEDHN C=C(C)C[C@@H](N)C(=O)NCC(=O)NC 1574067617 1170678286 /nfs/dbraw/zinc/67/82/86/1170678286.db2.gz XCMSRMFJBXHNMW-SSDOTTSWSA-N 0 3 199.254 -0.858 20 30 ABEDHN C=C(C)C[C@@H](N)C(=O)NC/C=C/CO 1574067228 1170678636 /nfs/dbraw/zinc/67/86/36/1170678636.db2.gz NCZYLUNCAZKMER-CDAZIORVSA-N 0 3 198.266 -0.055 20 30 ABEDHN CC#CCN(C)C(=O)[C@@H](C)N 1574067358 1170678641 /nfs/dbraw/zinc/67/86/41/1170678641.db2.gz PGBZECZIDLXDJV-SSDOTTSWSA-N 0 3 154.213 -0.185 20 30 ABEDHN C=C(C)C[C@H](N)C(=O)NC/C=C\CO 1574067230 1170678784 /nfs/dbraw/zinc/67/87/84/1170678784.db2.gz NCZYLUNCAZKMER-TYRPZCRBSA-N 0 3 198.266 -0.055 20 30 ABEDHN C=C[C@@H]1OCC[C@H]1NC(=O)[C@H](C)N 1574067088 1170678833 /nfs/dbraw/zinc/67/88/33/1170678833.db2.gz HPBNDYFXLGPKSZ-RNJXMRFFSA-N 0 3 184.239 -0.207 20 30 ABEDHN C#CCN(C(=O)CN)C1CSC1 1574067427 1170678936 /nfs/dbraw/zinc/67/89/36/1170678936.db2.gz RKNBOKRLQIAHGV-UHFFFAOYSA-N 0 3 184.264 -0.478 20 30 ABEDHN C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H](C)N 1574067087 1170679437 /nfs/dbraw/zinc/67/94/37/1170679437.db2.gz HPBNDYFXLGPKSZ-PRJMDXOYSA-N 0 3 184.239 -0.207 20 30 ABEDHN CC#CCN(C)C(=O)[C@H](C)N 1574067361 1170679033 /nfs/dbraw/zinc/67/90/33/1170679033.db2.gz PGBZECZIDLXDJV-ZETCQYMHSA-N 0 3 154.213 -0.185 20 30 ABEDHN CC(C)(C)[C@H](N)C(=O)N[C@@H](C#N)CO 1574068031 1170679160 /nfs/dbraw/zinc/67/91/60/1170679160.db2.gz PNRNHGOGZJGFMU-NKWVEPMBSA-N 0 3 199.254 -0.640 20 30 ABEDHN C=C(C)C[C@@H](N)C(=O)NC/C=C\CO 1574067231 1170679327 /nfs/dbraw/zinc/67/93/27/1170679327.db2.gz NCZYLUNCAZKMER-ZBJFTSOASA-N 0 3 198.266 -0.055 20 30 ABEDHN C=C(C)C[C@@H](N)C(=O)Nn1cnnc1 1574067628 1170679409 /nfs/dbraw/zinc/67/94/09/1170679409.db2.gz XVKHQLNZXDIKIM-SSDOTTSWSA-N 0 3 195.226 -0.358 20 30 ABEDHN CC(C)C[C@@H](N)C(=O)N[C@@H](C#N)CO 1574068221 1170679444 /nfs/dbraw/zinc/67/94/44/1170679444.db2.gz XYVNHHWELQDFRP-JGVFFNPUSA-N 0 3 199.254 -0.640 20 30 ABEDHN C=C(C)C[C@H](N)C(=O)NCC(=O)NC 1574067618 1170679706 /nfs/dbraw/zinc/67/97/06/1170679706.db2.gz XCMSRMFJBXHNMW-ZETCQYMHSA-N 0 3 199.254 -0.858 20 30 ABEDHN CC(C)C[C@@H](N)C(=O)N[C@H](C#N)CO 1574068220 1170679816 /nfs/dbraw/zinc/67/98/16/1170679816.db2.gz XYVNHHWELQDFRP-HTQZYQBOSA-N 0 3 199.254 -0.640 20 30 ABEDHN C=C(C)C[C@H](N)C(=O)NC/C=C/CO 1574067229 1170679865 /nfs/dbraw/zinc/67/98/65/1170679865.db2.gz NCZYLUNCAZKMER-NWALNABHSA-N 0 3 198.266 -0.055 20 30 ABEDHN C=C(C)C[C@H](N)C(=O)Nn1cnnc1 1574067629 1170679943 /nfs/dbraw/zinc/67/99/43/1170679943.db2.gz XVKHQLNZXDIKIM-ZETCQYMHSA-N 0 3 195.226 -0.358 20 30 ABEDHN CC(C)(C)[C@H](N)C(=O)N[C@H](C#N)CO 1574068032 1170679977 /nfs/dbraw/zinc/67/99/77/1170679977.db2.gz PNRNHGOGZJGFMU-RNFRBKRXSA-N 0 3 199.254 -0.640 20 30 ABEDHN C#CCN1CCCN(C(=O)CN)CC1 1574673552 1170683076 /nfs/dbraw/zinc/68/30/76/1170683076.db2.gz NMQQXDLXKHMQRU-UHFFFAOYSA-N 0 3 195.266 -0.887 20 30 ABEDHN CC(C)(CC#N)CNC(=O)[C@@H](O)CN 1575298093 1170686933 /nfs/dbraw/zinc/68/69/33/1170686933.db2.gz SRKIOAQBKSFSLU-ZETCQYMHSA-N 0 3 199.254 -0.638 20 30 ABEDHN CC(C)(N)C(=O)Nc1n[nH]cc1C#N 1575345933 1170689076 /nfs/dbraw/zinc/68/90/76/1170689076.db2.gz OVLGLVDIZHUSNF-UHFFFAOYSA-N 0 3 193.210 -0.043 20 30 ABEDHN C[C@@H](C#N)N(C(=O)[C@@H](O)CN)C1CC1 1575051746 1170689187 /nfs/dbraw/zinc/68/91/87/1170689187.db2.gz SCPSUCBSWVLKFL-XPUUQOCRSA-N 0 3 197.238 -0.791 20 30 ABEDHN C[C@H](C#N)N(C(=O)[C@@H](O)CN)C1CC1 1575051745 1170689237 /nfs/dbraw/zinc/68/92/37/1170689237.db2.gz SCPSUCBSWVLKFL-SVRRBLITSA-N 0 3 197.238 -0.791 20 30 ABEDHN C[C@@H](CC#N)N(C)C(=O)[C@@H](O)CN 1575911047 1170691710 /nfs/dbraw/zinc/69/17/10/1170691710.db2.gz DQFWHRANRCKCJJ-BQBZGAKWSA-N 0 3 185.227 -0.933 20 30 ABEDHN C[C@H](CC#N)N(C)C(=O)[C@@H](O)CN 1575911049 1170692135 /nfs/dbraw/zinc/69/21/35/1170692135.db2.gz DQFWHRANRCKCJJ-RQJHMYQMSA-N 0 3 185.227 -0.933 20 30 ABEDHN C[C@@]1(C#N)CCN(C(=O)[C@@H](O)CN)C1 1576331100 1170699347 /nfs/dbraw/zinc/69/93/47/1170699347.db2.gz VCTLGRJOKDZTKZ-CBAPKCEASA-N 0 3 197.238 -0.932 20 30 ABEDHN C[C@]1(C#N)CCN(C(=O)[C@@H](O)CN)C1 1576331103 1170699758 /nfs/dbraw/zinc/69/97/58/1170699758.db2.gz VCTLGRJOKDZTKZ-IONNQARKSA-N 0 3 197.238 -0.932 20 30 ABEDHN CC[C@@H](CC#N)NC(=O)[C@@H](O)CN 1577041131 1170711857 /nfs/dbraw/zinc/71/18/57/1170711857.db2.gz KJDGVQUNGNBRQX-BQBZGAKWSA-N 0 3 185.227 -0.886 20 30 ABEDHN CC[C@H](CC#N)NC(=O)[C@@H](O)CN 1577041132 1170714414 /nfs/dbraw/zinc/71/44/14/1170714414.db2.gz KJDGVQUNGNBRQX-RQJHMYQMSA-N 0 3 185.227 -0.886 20 30 ABEDHN CCN(C(=O)[C@@H](O)CN)[C@H](C)C#N 1577641468 1170716310 /nfs/dbraw/zinc/71/63/10/1170716310.db2.gz NMXPBXFMWGRYNQ-RQJHMYQMSA-N 0 3 185.227 -0.933 20 30 ABEDHN CCN(C(=O)[C@@H](O)CN)[C@@H](C)C#N 1577641467 1170716996 /nfs/dbraw/zinc/71/69/96/1170716996.db2.gz NMXPBXFMWGRYNQ-BQBZGAKWSA-N 0 3 185.227 -0.933 20 30 ABEDHN CCNCC(=O)Nc1c[nH]nc1C#N 1577834223 1170720130 /nfs/dbraw/zinc/72/01/30/1170720130.db2.gz XLXZEHVNROHJMN-UHFFFAOYSA-N 0 3 193.210 -0.171 20 30 ABEDHN CCN(C[C@H](C)C#N)C(=O)[C@@H](O)CN 1577670135 1170720394 /nfs/dbraw/zinc/72/03/94/1170720394.db2.gz YFLXVMZEKFJKMK-SFYZADRCSA-N 0 3 199.254 -0.686 20 30 ABEDHN CCNCC(=O)Nc1n[nH]cc1C#N 1577832001 1170720947 /nfs/dbraw/zinc/72/09/47/1170720947.db2.gz VKPNOTIHPRJSGU-UHFFFAOYSA-N 0 3 193.210 -0.171 20 30 ABEDHN CCN(CCC#N)C(=O)[C@@H](O)CN 1577711012 1170721184 /nfs/dbraw/zinc/72/11/84/1170721184.db2.gz MKRMXFKBXSEDGX-ZETCQYMHSA-N 0 3 185.227 -0.932 20 30 ABEDHN CC[C@@H](N)C(=O)Nc1n[nH]cc1C#N 1578222943 1170721209 /nfs/dbraw/zinc/72/12/09/1170721209.db2.gz MBLMQPVUIVBTHP-ZCFIWIBFSA-N 0 3 193.210 -0.043 20 30 ABEDHN CCN(C[C@@H](C)C#N)C(=O)[C@@H](O)CN 1577670136 1170721230 /nfs/dbraw/zinc/72/12/30/1170721230.db2.gz YFLXVMZEKFJKMK-YUMQZZPRSA-N 0 3 199.254 -0.686 20 30 ABEDHN CN(CC(C)(C)C#N)C(=O)[C@@H](O)CN 1578437505 1170722981 /nfs/dbraw/zinc/72/29/81/1170722981.db2.gz RLWGSBKIUMRNOH-ZETCQYMHSA-N 0 3 199.254 -0.686 20 30 ABEDHN CC[C@H](N)C(=O)Nc1n[nH]cc1C#N 1578232951 1170723686 /nfs/dbraw/zinc/72/36/86/1170723686.db2.gz MBLMQPVUIVBTHP-LURJTMIESA-N 0 3 193.210 -0.043 20 30 ABEDHN CNCC(=O)Nc1c[nH]nc1C#N 1578622192 1170727406 /nfs/dbraw/zinc/72/74/06/1170727406.db2.gz PZLZNLDFHBNFQP-UHFFFAOYSA-N 0 3 179.183 -0.561 20 30 ABEDHN CNCC(=O)Nc1nn(C)cc1C#N 1578620955 1170728552 /nfs/dbraw/zinc/72/85/52/1170728552.db2.gz BNKYZLURYIKQAH-UHFFFAOYSA-N 0 3 193.210 -0.550 20 30 ABEDHN CO[C@@H](CN)C(=O)NCC1(C#N)CC1 1579111138 1170731552 /nfs/dbraw/zinc/73/15/52/1170731552.db2.gz MSMHEBLGIWOJJL-ZETCQYMHSA-N 0 3 197.238 -0.620 20 30 ABEDHN CO[C@@H](CN)C(=O)NC1(C#N)CCC1 1579110874 1170733569 /nfs/dbraw/zinc/73/35/69/1170733569.db2.gz SKQUKIUMHGTLNX-ZETCQYMHSA-N 0 3 197.238 -0.477 20 30 ABEDHN CO[C@@H](CN)C(=O)N[C@@H](C#N)C(C)C 1579111238 1170734448 /nfs/dbraw/zinc/73/44/48/1170734448.db2.gz VPZZMUYZGIGBDO-YUMQZZPRSA-N 0 3 199.254 -0.376 20 30 ABEDHN N#Cc1c[nH]nc1NC(=O)C1(N)CC1 1580080664 1170743950 /nfs/dbraw/zinc/74/39/50/1170743950.db2.gz AWQHZDUSDXSYTC-UHFFFAOYSA-N 0 3 191.194 -0.289 20 30 ABEDHN N#CC1CCN(C(=O)[C@@H](O)CN)CC1 1580042544 1170744339 /nfs/dbraw/zinc/74/43/39/1170744339.db2.gz VKVYATCCEKKJTL-QMMMGPOBSA-N 0 3 197.238 -0.932 20 30 ABEDHN N#CC1(CNC(=O)CN)CCOCC1 1580038751 1170744413 /nfs/dbraw/zinc/74/44/13/1170744413.db2.gz RLYANRJPZXODPR-UHFFFAOYSA-N 0 3 197.238 -0.618 20 30 ABEDHN N#C[C@H]1CCCN(C(=O)[C@@H](O)CN)C1 1580040664 1170744984 /nfs/dbraw/zinc/74/49/84/1170744984.db2.gz MTFCEKDNDOWWOX-SFYZADRCSA-N 0 3 197.238 -0.932 20 30 ABEDHN N#C[C@@H]1CCCN(C(=O)[C@@H](O)CN)C1 1580040665 1170745470 /nfs/dbraw/zinc/74/54/70/1170745470.db2.gz MTFCEKDNDOWWOX-YUMQZZPRSA-N 0 3 197.238 -0.932 20 30 ABEDHN N#Cc1cncc(CNC(=O)CN)c1 1580082112 1170746129 /nfs/dbraw/zinc/74/61/29/1170746129.db2.gz ZYCXEHSLIRGITK-UHFFFAOYSA-N 0 3 190.206 -0.472 20 30 ABEDHN N#Cc1cc(CNC(=O)CN)ccn1 1580060952 1170746342 /nfs/dbraw/zinc/74/63/42/1170746342.db2.gz FUUCVRPGCHSMPN-UHFFFAOYSA-N 0 3 190.206 -0.472 20 30 ABEDHN N#CCC(=O)N1CC[C@@H](F)[C@H](N)C1 1580044503 1170746517 /nfs/dbraw/zinc/74/65/17/1170746517.db2.gz CLRHPVAMSWCAHN-RNFRBKRXSA-N 0 3 185.202 -0.202 20 30 ABEDHN N[C@@H]1CCCn2nc(C(=O)NO)cc21 1580190605 1170749334 /nfs/dbraw/zinc/74/93/34/1170749334.db2.gz IYBKLIAOTACOBV-RXMQYKEDSA-N 0 3 196.210 -0.204 20 30 ABEDHN N[C@H]1CCCn2nc(C(=O)NO)cc21 1580190606 1170749952 /nfs/dbraw/zinc/74/99/52/1170749952.db2.gz IYBKLIAOTACOBV-YFKPBYRVSA-N 0 3 196.210 -0.204 20 30 ABEDHN C=C[C@H](C(=O)[O-])N1C[C@@H]2C[NH2+]C[C@@H]2C1 1609262103 1170802974 /nfs/dbraw/zinc/80/29/74/1170802974.db2.gz FWFIJRFEPLUVNQ-HRDYMLBCSA-N 0 3 196.250 -0.223 20 30 ABEDHN C=C[C@H](C(=O)[O-])N1C[C@@H]2C[NH2+]C[C@H]2C1 1609262105 1170803231 /nfs/dbraw/zinc/80/32/31/1170803231.db2.gz FWFIJRFEPLUVNQ-XHNCKOQMSA-N 0 3 196.250 -0.223 20 30 ABEDHN C=C[C@H](C(=O)[O-])N1C[C@H]2C[NH2+]C[C@@H]2C1 1609262104 1170803276 /nfs/dbraw/zinc/80/32/76/1170803276.db2.gz FWFIJRFEPLUVNQ-IWSPIJDZSA-N 0 3 196.250 -0.223 20 30 ABEDHN C=C[C@@H](C(=O)[O-])N1C[C@@H]2C[NH2+]C[C@@H]2C1 1609262106 1170803407 /nfs/dbraw/zinc/80/34/07/1170803407.db2.gz FWFIJRFEPLUVNQ-YIZRAAEISA-N 0 3 196.250 -0.223 20 30 ABEDHN C[C@H]1CCN(C[C@H](O)CC#N)C[C@@H]1O 1653119330 1170903701 /nfs/dbraw/zinc/90/37/01/1170903701.db2.gz JYWSMCMHQWXJBM-AEJSXWLSSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@H]1CCN(C[C@H](O)CC#N)C[C@H]1O 1653119332 1170904732 /nfs/dbraw/zinc/90/47/32/1170904732.db2.gz JYWSMCMHQWXJBM-IVZWLZJFSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H]1CCN(C[C@H](O)CC#N)C[C@H]1O 1653119333 1170906357 /nfs/dbraw/zinc/90/63/57/1170906357.db2.gz JYWSMCMHQWXJBM-OPRDCNLKSA-N 0 3 198.266 -0.036 20 30 ABEDHN C[C@@H]1CCN(C[C@H](O)CC#N)C[C@@H]1O 1653119331 1170906562 /nfs/dbraw/zinc/90/65/62/1170906562.db2.gz JYWSMCMHQWXJBM-BBBLOLIVSA-N 0 3 198.266 -0.036 20 30 ABEDHN C#CCNCCN(C)C(=O)[C@H](C)OC 1753173612 1170974773 /nfs/dbraw/zinc/97/47/73/1170974773.db2.gz ZYMITLUELSRPQG-VIFPVBQESA-N 0 3 198.266 -0.298 20 30 ABEDHN C#CCCN(C)CCNC(=O)COC 1753040020 1170977082 /nfs/dbraw/zinc/97/70/82/1170977082.db2.gz OSIWJDGAGXUHPX-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN C#CCNCCN(C)C(=O)[C@@H](C)OC 1753173611 1170977115 /nfs/dbraw/zinc/97/71/15/1170977115.db2.gz ZYMITLUELSRPQG-SECBINFHSA-N 0 3 198.266 -0.298 20 30 ABEDHN COCC#CCNC[C@@H](C)NC(C)=O 1754216931 1170979496 /nfs/dbraw/zinc/97/94/96/1170979496.db2.gz UPVXBOOIBOXFJY-SECBINFHSA-N 0 3 198.266 -0.250 20 30 ABEDHN C#CCCNCCS(C)(=O)=O 70558117 571689757 /nfs/dbraw/zinc/68/97/57/571689757.db2.gz WDFULABOYSAALZ-UHFFFAOYSA-N 0 3 175.253 -0.356 20 30 ABEDHN N#CCCCN1C[C@H](O)C[C@H]1CO 142453897 571771797 /nfs/dbraw/zinc/77/17/97/571771797.db2.gz MSQYXNOBRGQHMI-DTWKUNHWSA-N 0 3 184.239 -0.282 20 30 ABEDHN C#CCCN(C)CC(C)(CO)CO 687801442 571788536 /nfs/dbraw/zinc/78/85/36/571788536.db2.gz NKRKAHCUKCMATK-UHFFFAOYSA-N 0 3 185.267 -0.068 20 30 ABEDHN C=CCNC(=O)CN[C@H]1COC[C@@H]1C 710896478 571808065 /nfs/dbraw/zinc/80/80/65/571808065.db2.gz DTZQXEUHGWWDSJ-IUCAKERBSA-N 0 3 198.266 -0.087 20 30 ABEDHN C=CCNC(=O)CN[C@@H]1COC[C@H]1C 710896482 571808659 /nfs/dbraw/zinc/80/86/59/571808659.db2.gz DTZQXEUHGWWDSJ-RKDXNWHRSA-N 0 3 198.266 -0.087 20 30 ABEDHN C=CCNC(=O)CN[C@@H]1COC[C@@H]1C 710896467 571809885 /nfs/dbraw/zinc/80/98/85/571809885.db2.gz DTZQXEUHGWWDSJ-DTWKUNHWSA-N 0 3 198.266 -0.087 20 30 ABEDHN CC(C#N)C(=O)N[C@@H]1COCC[C@H]1O 711006816 571859635 /nfs/dbraw/zinc/85/96/35/571859635.db2.gz SDOPFFJIOYZYKM-BWZBUEFSSA-N 0 3 198.222 -0.588 20 30 ABEDHN C#CCCN(C)CCOCCO 301046053 571869262 /nfs/dbraw/zinc/86/92/62/571869262.db2.gz OIPBQYPNDZKHLE-UHFFFAOYSA-N 0 3 171.240 -0.050 20 30 ABEDHN COC[C@H](CO)NC(=O)C(C)C#N 234735653 571918097 /nfs/dbraw/zinc/91/80/97/571918097.db2.gz UOZPMYCKCGHXDG-BQBZGAKWSA-N 0 3 186.211 -0.730 20 30 ABEDHN COC[C@H](CO)NC(=O)C(C)C#N 234741747 571924938 /nfs/dbraw/zinc/92/49/38/571924938.db2.gz UOZPMYCKCGHXDG-RQJHMYQMSA-N 0 3 186.211 -0.730 20 30 ABEDHN COC[C@@H](CO)NC(=O)C(C)C#N 234831862 571972538 /nfs/dbraw/zinc/97/25/38/571972538.db2.gz UOZPMYCKCGHXDG-RNFRBKRXSA-N 0 3 186.211 -0.730 20 30 ABEDHN CC[C@@H](CO)NCC(=O)NCCC#N 35116588 572016960 /nfs/dbraw/zinc/01/69/60/572016960.db2.gz OXWOXSAQIUJSEF-QMMMGPOBSA-N 0 3 199.254 -0.623 20 30 ABEDHN COC[C@@H](CO)NC(=O)C(C)C#N 234827530 572185849 /nfs/dbraw/zinc/18/58/49/572185849.db2.gz UOZPMYCKCGHXDG-NKWVEPMBSA-N 0 3 186.211 -0.730 20 30 ABEDHN C#CCNCCNC(=O)C(C)C 70184583 572191451 /nfs/dbraw/zinc/19/14/51/572191451.db2.gz GFKYVLLLBJEIQI-UHFFFAOYSA-N 0 3 168.240 -0.019 20 30 ABEDHN COC[C@H](O)CNC(=O)C(C)C#N 70590796 572239164 /nfs/dbraw/zinc/23/91/64/572239164.db2.gz KYQMXTGWDUQMAC-RNFRBKRXSA-N 0 3 186.211 -0.730 20 30 ABEDHN CC#CCNC[C@@H](O)COC 70590269 572239841 /nfs/dbraw/zinc/23/98/41/572239841.db2.gz DUVSYPCBFNZIIE-MRVPVSSYSA-N 0 3 157.213 -0.393 20 30 ABEDHN COC[C@H](O)CNC(=O)C(C)C#N 70590795 572240390 /nfs/dbraw/zinc/24/03/90/572240390.db2.gz KYQMXTGWDUQMAC-NKWVEPMBSA-N 0 3 186.211 -0.730 20 30 ABEDHN CC#CCNC[C@H](O)COC 70590268 572240833 /nfs/dbraw/zinc/24/08/33/572240833.db2.gz DUVSYPCBFNZIIE-QMMMGPOBSA-N 0 3 157.213 -0.393 20 30 ABEDHN C#CCCN1CCN(CCO)CC1 49832389 572249724 /nfs/dbraw/zinc/24/97/24/572249724.db2.gz BLRJCSIMWFNNKC-UHFFFAOYSA-N 0 3 182.267 -0.380 20 30 ABEDHN C#CC(=O)NCCN(C)C1CC1 307976660 572328162 /nfs/dbraw/zinc/32/81/62/572328162.db2.gz LTFLSOPWVAVFMR-UHFFFAOYSA-N 0 3 166.224 -0.170 20 30 ABEDHN CON=CC(=O)NCCN(C)C 307988011 572351162 /nfs/dbraw/zinc/35/11/62/572351162.db2.gz RXWBMKVJZZGNTP-UHFFFAOYSA-N 0 3 173.216 -0.704 20 30 ABEDHN C#CCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 307141431 572385939 /nfs/dbraw/zinc/38/59/39/572385939.db2.gz IPXIJSDLNSVNMX-BRPSZJMVSA-N 0 3 151.209 -0.210 20 30 ABEDHN C#CCCN1CC[C@@H](CO)[C@@H](O)C1 307326935 572452737 /nfs/dbraw/zinc/45/27/37/572452737.db2.gz UNBKNNDRBVJDSK-UWVGGRQHSA-N 0 3 183.251 -0.315 20 30 ABEDHN CNC(=O)[C@@H](C)NC(=O)C(C)C#N 44824954 572479198 /nfs/dbraw/zinc/47/91/98/572479198.db2.gz MARUUSLCERBRRT-NTSWFWBYSA-N 0 3 183.211 -0.603 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)C(N)=O 44823073 572479622 /nfs/dbraw/zinc/47/96/22/572479622.db2.gz XELXLVPKKMMVKB-RFZPGFLSSA-N 0 3 169.184 -0.864 20 30 ABEDHN CC(C#N)C(=O)NCCO 44824024 572480562 /nfs/dbraw/zinc/48/05/62/572480562.db2.gz UGYJAKFPNROMKW-RXMQYKEDSA-N 0 3 142.158 -0.745 20 30 ABEDHN C#CCCN1CC[C@@H](CO)[C@H](O)C1 307326937 572480611 /nfs/dbraw/zinc/48/06/11/572480611.db2.gz UNBKNNDRBVJDSK-VHSXEESVSA-N 0 3 183.251 -0.315 20 30 ABEDHN CC(C#N)C(=O)NC[C@@H]1COCCO1 44823933 572481259 /nfs/dbraw/zinc/48/12/59/572481259.db2.gz UNANSXRYLUENPB-HTQZYQBOSA-N 0 3 198.222 -0.322 20 30 ABEDHN CNC(=O)[C@H](C)NC(=O)C(C)C#N 44824953 572481635 /nfs/dbraw/zinc/48/16/35/572481635.db2.gz MARUUSLCERBRRT-RITPCOANSA-N 0 3 183.211 -0.603 20 30 ABEDHN CNC(=O)[C@H](C)NC(=O)C(C)C#N 44824952 572481718 /nfs/dbraw/zinc/48/17/18/572481718.db2.gz MARUUSLCERBRRT-WDSKDSINSA-N 0 3 183.211 -0.603 20 30 ABEDHN CC(C#N)C(=O)N1CCC[C@@H]1C(N)=O 44813733 572482048 /nfs/dbraw/zinc/48/20/48/572482048.db2.gz IBRZAYUVOUEFHD-RNFRBKRXSA-N 0 3 195.222 -0.378 20 30 ABEDHN CC(C#N)C(=O)NC[C@H]1COCCO1 44823935 572483168 /nfs/dbraw/zinc/48/31/68/572483168.db2.gz UNANSXRYLUENPB-SFYZADRCSA-N 0 3 198.222 -0.322 20 30 ABEDHN CNC(=O)[C@@H](C)NC(=O)C(C)C#N 44824955 572483613 /nfs/dbraw/zinc/48/36/13/572483613.db2.gz MARUUSLCERBRRT-PHDIDXHHSA-N 0 3 183.211 -0.603 20 30 ABEDHN CNC(=O)CNC(=O)C(C)C#N 44822470 572484010 /nfs/dbraw/zinc/48/40/10/572484010.db2.gz LTDUTACFSIMLNJ-RXMQYKEDSA-N 0 3 169.184 -0.992 20 30 ABEDHN C#CCNC[C@H](O)CF 307599837 572555554 /nfs/dbraw/zinc/55/55/54/572555554.db2.gz QNERLHIHBHDANU-ZCFIWIBFSA-N 0 3 131.150 -0.460 20 30 ABEDHN C#CCN(C[C@H](C)O)[C@H](C)CO 308064173 572565007 /nfs/dbraw/zinc/56/50/07/572565007.db2.gz XTSQXKLKBMVEAR-BDAKNGLRSA-N 0 3 171.240 -0.317 20 30 ABEDHN C#CCN(C[C@@H](C)O)[C@H](C)CO 308064176 572565575 /nfs/dbraw/zinc/56/55/75/572565575.db2.gz XTSQXKLKBMVEAR-RKDXNWHRSA-N 0 3 171.240 -0.317 20 30 ABEDHN C#CCN(C[C@H](C)O)[C@@H](C)CO 308064175 572567656 /nfs/dbraw/zinc/56/76/56/572567656.db2.gz XTSQXKLKBMVEAR-IUCAKERBSA-N 0 3 171.240 -0.317 20 30 ABEDHN C#CCN(C[C@@H](C)O)[C@@H](C)CO 308064174 572569494 /nfs/dbraw/zinc/56/94/94/572569494.db2.gz XTSQXKLKBMVEAR-DTWKUNHWSA-N 0 3 171.240 -0.317 20 30 ABEDHN C#CCNC(=O)C1(NC)CCC1 306196812 572569536 /nfs/dbraw/zinc/56/95/36/572569536.db2.gz NRNMJPVYCGOMIK-UHFFFAOYSA-N 0 3 166.224 -0.122 20 30 ABEDHN C#CCNC[C@@H](O)CF 307599836 572577153 /nfs/dbraw/zinc/57/71/53/572577153.db2.gz QNERLHIHBHDANU-LURJTMIESA-N 0 3 131.150 -0.460 20 30 ABEDHN C#CCN1C[C@@H](O)C[C@H]1CO 306262780 572586899 /nfs/dbraw/zinc/58/68/99/572586899.db2.gz ZLRZSPOQQNWDKY-YUMQZZPRSA-N 0 3 155.197 -0.953 20 30 ABEDHN C#CCCN1CCC(O)(CO)CC1 306310350 572599784 /nfs/dbraw/zinc/59/97/84/572599784.db2.gz TYTASTGQZKSCQQ-UHFFFAOYSA-N 0 3 183.251 -0.171 20 30 ABEDHN CC(C#N)C(=O)N[C@H](C)CC(N)=O 128236243 572600223 /nfs/dbraw/zinc/60/02/23/572600223.db2.gz BHQPBYKIRNNKJO-PHDIDXHHSA-N 0 3 183.211 -0.474 20 30 ABEDHN CC(C#N)C(=O)N[C@@H](C)CC(N)=O 128235586 572602645 /nfs/dbraw/zinc/60/26/45/572602645.db2.gz BHQPBYKIRNNKJO-WDSKDSINSA-N 0 3 183.211 -0.474 20 30 ABEDHN C#CCN1CC[C@@H](CC(N)=O)C1 306397526 572619387 /nfs/dbraw/zinc/61/93/87/572619387.db2.gz IJOCYQVNKXXMDU-QMMMGPOBSA-N 0 3 166.224 -0.183 20 30 ABEDHN C#C[C@H](NCCO)[C@H]1CCCO1 308077450 572623438 /nfs/dbraw/zinc/62/34/38/572623438.db2.gz GKLUISMOMUEJFS-DTWKUNHWSA-N 0 3 169.224 -0.251 20 30 ABEDHN C#C[C@H](NCCO)[C@@H]1CCCO1 308077451 572624514 /nfs/dbraw/zinc/62/45/14/572624514.db2.gz GKLUISMOMUEJFS-IUCAKERBSA-N 0 3 169.224 -0.251 20 30 ABEDHN C#C[C@@H](NCCO)[C@H]1CCCO1 308077452 572625736 /nfs/dbraw/zinc/62/57/36/572625736.db2.gz GKLUISMOMUEJFS-RKDXNWHRSA-N 0 3 169.224 -0.251 20 30 ABEDHN C#CCOC(=O)C1CCN(C)C1=O 306440701 572625969 /nfs/dbraw/zinc/62/59/69/572625969.db2.gz IISZFRWVQSINMI-SSDOTTSWSA-N 0 3 181.191 -0.359 20 30 ABEDHN C#C[C@@H](NCCO)[C@@H]1CCCO1 308077449 572626704 /nfs/dbraw/zinc/62/67/04/572626704.db2.gz GKLUISMOMUEJFS-BDAKNGLRSA-N 0 3 169.224 -0.251 20 30 ABEDHN C#CCN1C[C@H](O)C[C@H]1CO 306442941 572629703 /nfs/dbraw/zinc/62/97/03/572629703.db2.gz ZLRZSPOQQNWDKY-JGVFFNPUSA-N 0 3 155.197 -0.953 20 30 ABEDHN C=C(C)CN1C[C@H](O)[C@@H](CO)C1 306461212 572632210 /nfs/dbraw/zinc/63/22/10/572632210.db2.gz FYUVGFQGAWCQEY-BDAKNGLRSA-N 0 3 171.240 -0.153 20 30 ABEDHN C#CCOC(=O)C1CCN(C)C1=O 306440703 572633739 /nfs/dbraw/zinc/63/37/39/572633739.db2.gz IISZFRWVQSINMI-ZETCQYMHSA-N 0 3 181.191 -0.359 20 30 ABEDHN C#CCN1C[C@H]2C[C@@]2(CO)C1 307697099 572634752 /nfs/dbraw/zinc/63/47/52/572634752.db2.gz LMCGLOOBVHWBNY-BDAKNGLRSA-N 0 3 151.209 -0.066 20 30 ABEDHN C=C(C)CN1C[C@@H](O)[C@@H](CO)C1 306461215 572635200 /nfs/dbraw/zinc/63/52/00/572635200.db2.gz FYUVGFQGAWCQEY-RKDXNWHRSA-N 0 3 171.240 -0.153 20 30 ABEDHN C=C(C)CN1C[C@@H](O)[C@H](CO)C1 306461213 572667385 /nfs/dbraw/zinc/66/73/85/572667385.db2.gz FYUVGFQGAWCQEY-DTWKUNHWSA-N 0 3 171.240 -0.153 20 30 ABEDHN N=C(N)NN=Cc1cnccn1 393345829 572673224 /nfs/dbraw/zinc/67/32/24/572673224.db2.gz AOXDRVRJLZBZBN-UHFFFAOYSA-N 0 3 164.172 -0.706 20 30 ABEDHN C=CCNC(=O)[C@]1(F)CCNC1 306858645 572780898 /nfs/dbraw/zinc/78/08/98/572780898.db2.gz ZQMGVMOZIONHBW-QMMMGPOBSA-N 0 3 172.203 -0.010 20 30 ABEDHN C=CCNC(=O)CNC[C@@H](C)O 307944902 572811786 /nfs/dbraw/zinc/81/17/86/572811786.db2.gz HNMCJEUAHBSTIL-SSDOTTSWSA-N 0 3 172.228 -0.741 20 30 ABEDHN CCn1cc(C=NNC(=N)N)cn1 308139283 572813874 /nfs/dbraw/zinc/81/38/74/572813874.db2.gz RGFCZMFEYIEOMX-UHFFFAOYSA-N 0 3 180.215 -0.280 20 30 ABEDHN C#CCNCC(=O)N1CCCNCC1 86156767 572876094 /nfs/dbraw/zinc/87/60/94/572876094.db2.gz CGXBHIVKPZXBMI-UHFFFAOYSA-N 0 3 195.266 -0.969 20 30 ABEDHN C#CCNC(=O)[C@H](N)C1CCC1 307091876 572877719 /nfs/dbraw/zinc/87/77/19/572877719.db2.gz RMBLPOHRVLMPNN-MRVPVSSYSA-N 0 3 166.224 -0.137 20 30 ABEDHN CC(C#N)C(=O)NCc1nncn1C 50419728 572891037 /nfs/dbraw/zinc/89/10/37/572891037.db2.gz CRCNOLHYOPNKNZ-ZCFIWIBFSA-N 0 3 193.210 -0.409 20 30 ABEDHN N#CCN(CC#N)C(=O)[C@H]1C[C@H]1N 50456961 572897706 /nfs/dbraw/zinc/89/77/06/572897706.db2.gz DOXYKBFLBFFKQA-NKWVEPMBSA-N 0 3 178.195 -0.791 20 30 ABEDHN C#CCNC(=O)[C@@H](N)CC1CC1 307965588 572907531 /nfs/dbraw/zinc/90/75/31/572907531.db2.gz QSEIVSFJZFQXTJ-QMMMGPOBSA-N 0 3 166.224 -0.137 20 30 ABEDHN C[C@H](C#N)OCCN1CC[C@H](O)C1 308184515 572909536 /nfs/dbraw/zinc/90/95/36/572909536.db2.gz IUQCYTGHPSFRSG-BDAKNGLRSA-N 0 3 184.239 -0.018 20 30 ABEDHN C#CCCC[C@H](N)C(N)=O 104597721 573055169 /nfs/dbraw/zinc/05/51/69/573055169.db2.gz ODIKJHKFWQJPTH-LURJTMIESA-N 0 3 140.186 -0.398 20 30 ABEDHN C[C@H](O)CCN(C)C[C@H](O)CC#N 308253543 573074198 /nfs/dbraw/zinc/07/41/98/573074198.db2.gz JCGJFWWAILGOSU-DTWKUNHWSA-N 0 3 186.255 -0.036 20 30 ABEDHN C[C@@H](O)CCN(C)C[C@H](O)CC#N 308253544 573074366 /nfs/dbraw/zinc/07/43/66/573074366.db2.gz JCGJFWWAILGOSU-RKDXNWHRSA-N 0 3 186.255 -0.036 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@@H](C)OC 308258408 573090717 /nfs/dbraw/zinc/09/07/17/573090717.db2.gz LCHBDFIRRKNHDA-PHDIDXHHSA-N 0 3 184.195 -0.524 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@H](C)OC 308258407 573092301 /nfs/dbraw/zinc/09/23/01/573092301.db2.gz LCHBDFIRRKNHDA-NTSWFWBYSA-N 0 3 184.195 -0.524 20 30 ABEDHN CNC(=O)C(C#N)C(=O)[C@H](C)OC 308258412 573092941 /nfs/dbraw/zinc/09/29/41/573092941.db2.gz LCHBDFIRRKNHDA-WDSKDSINSA-N 0 3 184.195 -0.524 20 30 ABEDHN C#CCNC(=O)NC[C@H](C)N(C)C 308277117 573128884 /nfs/dbraw/zinc/12/88/84/573128884.db2.gz VNKUGPRBQGOFSV-QMMMGPOBSA-N 0 3 183.255 -0.131 20 30 ABEDHN C=C(CN(C)C)C(=O)NCCOC 308504547 573150138 /nfs/dbraw/zinc/15/01/38/573150138.db2.gz YORBTKBSEJKHFO-UHFFFAOYSA-N 0 3 186.255 -0.133 20 30 ABEDHN N/C(=N/[O-])[C@@H]1C[N@@H+]2CCC[C@H]2CO1 85791611 573152054 /nfs/dbraw/zinc/15/20/54/573152054.db2.gz NUJDTUCTLNPQAS-BQBZGAKWSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/[O-])[C@@H]1C[N@H+]2CCC[C@H]2CO1 85791611 573152057 /nfs/dbraw/zinc/15/20/57/573152057.db2.gz NUJDTUCTLNPQAS-BQBZGAKWSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/O)[C@@H]1CN2CCC[C@H]2CO1 85791611 573152062 /nfs/dbraw/zinc/15/20/62/573152062.db2.gz NUJDTUCTLNPQAS-BQBZGAKWSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/[O-])[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 85791610 573153490 /nfs/dbraw/zinc/15/34/90/573153490.db2.gz NUJDTUCTLNPQAS-RQJHMYQMSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/[O-])[C@@H]1C[N@H+]2CCC[C@@H]2CO1 85791610 573153496 /nfs/dbraw/zinc/15/34/96/573153496.db2.gz NUJDTUCTLNPQAS-RQJHMYQMSA-N 0 3 185.227 -0.404 20 30 ABEDHN N/C(=N/O)[C@@H]1CN2CCC[C@@H]2CO1 85791610 573153503 /nfs/dbraw/zinc/15/35/03/573153503.db2.gz NUJDTUCTLNPQAS-RQJHMYQMSA-N 0 3 185.227 -0.404 20 30 ABEDHN CC(C#N)C(=O)N1CCCNC(=O)C1 82737641 573164461 /nfs/dbraw/zinc/16/44/61/573164461.db2.gz KTHLJAJIKYFROR-ZETCQYMHSA-N 0 3 195.222 -0.505 20 30 ABEDHN CC(C#N)C(=O)N1CCCNC(=O)C1 82737642 573168099 /nfs/dbraw/zinc/16/80/99/573168099.db2.gz KTHLJAJIKYFROR-SSDOTTSWSA-N 0 3 195.222 -0.505 20 30 ABEDHN C#CC(C)(C)NC(=O)[C@@H](N)CCOC 69682760 573220238 /nfs/dbraw/zinc/22/02/38/573220238.db2.gz HOXOKMNXSZGGHG-QMMMGPOBSA-N 0 3 198.266 -0.122 20 30 ABEDHN C[C@H]1COCCC1N=NC(=N)N 388463885 573287259 /nfs/dbraw/zinc/28/72/59/573287259.db2.gz HZISGWSKILSNMW-YFKPBYRVSA-N 0 3 170.216 -0.118 20 30 ABEDHN C[C@@H]1COCCC1N=NC(=N)N 388463883 573289360 /nfs/dbraw/zinc/28/93/60/573289360.db2.gz HZISGWSKILSNMW-RXMQYKEDSA-N 0 3 170.216 -0.118 20 30 ABEDHN COCC#CCNC(C)(C)CC(N)=O 393661022 573297432 /nfs/dbraw/zinc/29/74/32/573297432.db2.gz VWZFBXGICFRJBM-UHFFFAOYSA-N 0 3 198.266 -0.120 20 30 ABEDHN C#CCN(C)CCC(=O)N(C)OC 308369386 573362752 /nfs/dbraw/zinc/36/27/52/573362752.db2.gz PQFQTSCQSJDBIW-UHFFFAOYSA-N 0 3 184.239 -0.039 20 30 ABEDHN C=C(CN(C)C)C(=O)NC[C@@H](C)O 308372766 573387051 /nfs/dbraw/zinc/38/70/51/573387051.db2.gz LRGYEWJBWRYYLG-MRVPVSSYSA-N 0 3 186.255 -0.399 20 30 ABEDHN CCC[C@H](N)/C(N)=N/O 83119221 573407114 /nfs/dbraw/zinc/40/71/14/573407114.db2.gz XRCMFMLCQBUXJB-BYPYZUCNSA-N 0 3 131.179 -0.140 20 30 ABEDHN CCC[C@@H](N)/C(N)=N/O 83119222 573409682 /nfs/dbraw/zinc/40/96/82/573409682.db2.gz XRCMFMLCQBUXJB-SCSAIBSYSA-N 0 3 131.179 -0.140 20 30 ABEDHN CC[C@@](C)(N)/C(N)=N/O 83119238 573411162 /nfs/dbraw/zinc/41/11/62/573411162.db2.gz BWHIOLJDPFMMHI-RXMQYKEDSA-N 0 3 131.179 -0.140 20 30 ABEDHN CC(C)[C@@H](N)/C(N)=N/O 83119260 573411624 /nfs/dbraw/zinc/41/16/24/573411624.db2.gz WWAQBEGTCLDSNU-SCSAIBSYSA-N 0 3 131.179 -0.284 20 30 ABEDHN N/C(=N\O)[C@H]1CCC[C@@H]1N 83119245 573411344 /nfs/dbraw/zinc/41/13/44/573411344.db2.gz VSGLCFHCNSAYFZ-WHFBIAKZSA-N 0 3 143.190 -0.140 20 30 ABEDHN N/C(=N/O)[C@@H]1CCCN1 83119257 573411436 /nfs/dbraw/zinc/41/14/36/573411436.db2.gz SABJGCGIWLJJOL-BYPYZUCNSA-N 0 3 129.163 -0.515 20 30 ABEDHN N/C(=N\O)[C@@H](N)C1CC1 83119261 573411709 /nfs/dbraw/zinc/41/17/09/573411709.db2.gz XPPVHDNDFCJYRX-BYPYZUCNSA-N 0 3 129.163 -0.530 20 30 ABEDHN CN1CCC(N)(/C(N)=N/O)CC1 83119228 573413167 /nfs/dbraw/zinc/41/31/67/573413167.db2.gz NBLLKGVYLNRXRX-UHFFFAOYSA-N 0 3 172.232 -0.844 20 30 ABEDHN CC(C)[C@H](N)/C(N)=N/O 83119259 573413271 /nfs/dbraw/zinc/41/32/71/573413271.db2.gz WWAQBEGTCLDSNU-BYPYZUCNSA-N 0 3 131.179 -0.284 20 30 ABEDHN N/C(=N/O)[C@H]1CCCN1 83119256 573413409 /nfs/dbraw/zinc/41/34/09/573413409.db2.gz SABJGCGIWLJJOL-SCSAIBSYSA-N 0 3 129.163 -0.515 20 30 ABEDHN CC(C)(/C(N)=N/O)N1CCNCC1 83119254 573413958 /nfs/dbraw/zinc/41/39/58/573413958.db2.gz KWKSNPKJPPWBIW-UHFFFAOYSA-N 0 3 186.259 -0.583 20 30 ABEDHN N/C(=N\O)[C@H](N)C1CC1 83119262 573415106 /nfs/dbraw/zinc/41/51/06/573415106.db2.gz XPPVHDNDFCJYRX-SCSAIBSYSA-N 0 3 129.163 -0.530 20 30 ABEDHN CC[C@](C)(N)/C(N)=N/O 83119237 573415154 /nfs/dbraw/zinc/41/51/54/573415154.db2.gz BWHIOLJDPFMMHI-YFKPBYRVSA-N 0 3 131.179 -0.140 20 30 ABEDHN C#CCN(C)C(=O)[C@H](N)CCOC 129980942 573415726 /nfs/dbraw/zinc/41/57/26/573415726.db2.gz ARZLRRUIRHBVMA-MRVPVSSYSA-N 0 3 184.239 -0.558 20 30 ABEDHN C#CCN(C)C(=O)[C@@H](N)CCOC 129981159 573418419 /nfs/dbraw/zinc/41/84/19/573418419.db2.gz ARZLRRUIRHBVMA-QMMMGPOBSA-N 0 3 184.239 -0.558 20 30 ABEDHN CC[C@@H](NC(=O)C(C)C#N)C(N)=O 308402478 573584498 /nfs/dbraw/zinc/58/44/98/573584498.db2.gz JLDKJBJQMHOZDE-NTSWFWBYSA-N 0 3 183.211 -0.474 20 30 ABEDHN CC#CC(=O)N[C@H](CO)CN(C)C 716764280 573688324 /nfs/dbraw/zinc/68/83/24/573688324.db2.gz IVIRGBICCKATLL-QMMMGPOBSA-N 0 3 184.239 -0.952 20 30 ABEDHN CC#CC(=O)N[C@@H](CO)CN(C)C 716764257 573689388 /nfs/dbraw/zinc/68/93/88/573689388.db2.gz IVIRGBICCKATLL-MRVPVSSYSA-N 0 3 184.239 -0.952 20 30 ABEDHN N#CCNC(=O)CNCC1(O)CCC1 131209492 573822248 /nfs/dbraw/zinc/82/22/48/573822248.db2.gz XPQRAOGNOHBMKJ-UHFFFAOYSA-N 0 3 197.238 -0.869 20 30 ABEDHN C#CCNC(=O)N(C)CCN(C)C 308459471 573872019 /nfs/dbraw/zinc/87/20/19/573872019.db2.gz HBLSDIGVCZVDSF-UHFFFAOYSA-N 0 3 183.255 -0.177 20 30 ABEDHN CC(C#N)C(=O)NCC(=O)NC1CC1 44823255 573932951 /nfs/dbraw/zinc/93/29/51/573932951.db2.gz ZPYPYNNXWLMJRK-ZCFIWIBFSA-N 0 3 195.222 -0.459 20 30 ABEDHN CC(C#N)C(=O)NCCC(=O)N(C)C 45008384 573939615 /nfs/dbraw/zinc/93/96/15/573939615.db2.gz MMCYNMVRYLRXSJ-SSDOTTSWSA-N 0 3 197.238 -0.259 20 30 ABEDHN CNC(=O)C(C#N)C(C)=O 104082455 573949572 /nfs/dbraw/zinc/94/95/72/573949572.db2.gz MHDSPHMMBNWNHK-YFKPBYRVSA-N 0 3 140.142 -0.539 20 30 ABEDHN CNCC(=O)Nc1nc[nH]n1 82256300 573998750 /nfs/dbraw/zinc/99/87/50/573998750.db2.gz IPQAOJBTEUOPKB-UHFFFAOYSA-N 0 3 155.161 -0.388 20 30 ABEDHN C=CC[N@H+]1CCCNC[C@H]1C(=O)[O-] 1588839525 984347898 /nfs/dbraw/zinc/34/78/98/984347898.db2.gz SRYGTQLZMJQCRO-QMMMGPOBSA-N 0 3 184.239 -0.079 20 30 ABEDHN C=CC[N@@H+]1CCCNC[C@H]1C(=O)[O-] 1588839525 984347900 /nfs/dbraw/zinc/34/79/00/984347900.db2.gz SRYGTQLZMJQCRO-QMMMGPOBSA-N 0 3 184.239 -0.079 20 30 ABEDHN C=CC[N@H+]1CCCNC[C@@H]1C(=O)[O-] 1588839524 984347964 /nfs/dbraw/zinc/34/79/64/984347964.db2.gz SRYGTQLZMJQCRO-MRVPVSSYSA-N 0 3 184.239 -0.079 20 30 ABEDHN C=CC[N@@H+]1CCCNC[C@@H]1C(=O)[O-] 1588839524 984347967 /nfs/dbraw/zinc/34/79/67/984347967.db2.gz SRYGTQLZMJQCRO-MRVPVSSYSA-N 0 3 184.239 -0.079 20 30 ABEDHN CCN(CC)CC(=O)NCC#CCO 670410256 486739604 /nfs/dbraw/zinc/73/96/04/486739604.db2.gz MILNRESBJJZHOO-UHFFFAOYSA-N 0 3 198.266 -0.560 20 30 ABEDHN CC(C)N(C)CC(=O)NCC#CCO 670410278 486740866 /nfs/dbraw/zinc/74/08/66/486740866.db2.gz SWPPSJFXQZRBSS-UHFFFAOYSA-N 0 3 198.266 -0.562 20 30 ABEDHN C=C(C)CNC(CO)CO 83695155 486839568 /nfs/dbraw/zinc/83/95/68/486839568.db2.gz IOZDHZKJNFDOSQ-UHFFFAOYSA-N 0 3 145.202 -0.495 20 30 ABEDHN C=CCN1CCC(NC(=O)CN)CC1 83907655 486848718 /nfs/dbraw/zinc/84/87/18/486848718.db2.gz HLGRUXSDNOBDMP-UHFFFAOYSA-N 0 3 197.282 -0.288 20 30 ABEDHN C=C(CC)CNC(CO)CO 85058936 486864631 /nfs/dbraw/zinc/86/46/31/486864631.db2.gz ZCCHTYBGTVATHM-UHFFFAOYSA-N 0 3 159.229 -0.105 20 30 ABEDHN C=CCNC(=O)C[C@@H]1CNCCO1 85618974 486869444 /nfs/dbraw/zinc/86/94/44/486869444.db2.gz USDNCRAYPCBEES-MRVPVSSYSA-N 0 3 184.239 -0.333 20 30 ABEDHN C=CCNC(=O)C[C@H]1CNCCO1 85618977 486869453 /nfs/dbraw/zinc/86/94/53/486869453.db2.gz USDNCRAYPCBEES-QMMMGPOBSA-N 0 3 184.239 -0.333 20 30 ABEDHN CNC(=O)CCN(C)CC#CCOC 677478422 486887397 /nfs/dbraw/zinc/88/73/97/486887397.db2.gz XUNCGDWYMWAJDS-UHFFFAOYSA-N 0 3 198.266 -0.296 20 30 ABEDHN COCC#CCN1CC[C@H](CO)C1 677817475 486900374 /nfs/dbraw/zinc/90/03/74/486900374.db2.gz MLAUXYOCJJFEBO-JTQLQIEISA-N 0 3 183.251 -0.050 20 30 ABEDHN CCN(CC#CCOC)CCO 677818310 486901794 /nfs/dbraw/zinc/90/17/94/486901794.db2.gz IUFFVROBRJVKGM-UHFFFAOYSA-N 0 3 171.240 -0.050 20 30 ABEDHN COCC#CCN1C[C@@H](O)[C@H](C)C1 678171652 486923663 /nfs/dbraw/zinc/92/36/63/486923663.db2.gz IZACTNZTNPPQGU-NXEZZACHSA-N 0 3 183.251 -0.051 20 30 ABEDHN COCC#CCN1C[C@@H](C)[C@@H](O)C1 678171655 486924305 /nfs/dbraw/zinc/92/43/05/486924305.db2.gz IZACTNZTNPPQGU-ZJUUUORDSA-N 0 3 183.251 -0.051 20 30 ABEDHN COCC#CCN1C[C@H](C)[C@H](O)C1 678171654 486924542 /nfs/dbraw/zinc/92/45/42/486924542.db2.gz IZACTNZTNPPQGU-VHSXEESVSA-N 0 3 183.251 -0.051 20 30 ABEDHN COCC#CCN1C[C@H](C)[C@@H](O)C1 678171653 486924795 /nfs/dbraw/zinc/92/47/95/486924795.db2.gz IZACTNZTNPPQGU-UWVGGRQHSA-N 0 3 183.251 -0.051 20 30 ABEDHN C=CCCNC(=O)CNCCOC 168794905 487004116 /nfs/dbraw/zinc/00/41/16/487004116.db2.gz MAGGCPAAYCWDPK-UHFFFAOYSA-N 0 3 186.255 -0.085 20 30 ABEDHN C=CCN(C)CCN1C(=O)CNC1=O 681696695 487032478 /nfs/dbraw/zinc/03/24/78/487032478.db2.gz LMMAGJHBCSWKQH-UHFFFAOYSA-N 0 3 197.238 -0.344 20 30 ABEDHN C=CCN(C)CCCS(N)(=O)=O 681696728 487032899 /nfs/dbraw/zinc/03/28/99/487032899.db2.gz NLYQKEGNVDDHEO-UHFFFAOYSA-N 0 3 192.284 -0.217 20 30 ABEDHN C=C[C@@H](C)NC(=O)CN1CCNCC1 229221938 487065252 /nfs/dbraw/zinc/06/52/52/487065252.db2.gz UYFYYDPUUOHBQW-SECBINFHSA-N 0 3 197.282 -0.418 20 30 ABEDHN C=C[C@H](C)NC(=O)CN1CCNCC1 229221949 487065932 /nfs/dbraw/zinc/06/59/32/487065932.db2.gz UYFYYDPUUOHBQW-VIFPVBQESA-N 0 3 197.282 -0.418 20 30 ABEDHN C=CCN1CCC(O)(CO)CC1 306178595 487151042 /nfs/dbraw/zinc/15/10/42/487151042.db2.gz QBTSTGUDBXUVEI-UHFFFAOYSA-N 0 3 171.240 -0.008 20 30 ABEDHN C=C[C@H](CO)N[C@H]1CCOC1 307618732 487186818 /nfs/dbraw/zinc/18/68/18/487186818.db2.gz UICFVPCATPMOFR-SFYZADRCSA-N 0 3 157.213 -0.088 20 30 ABEDHN C=C[C@H](CO)N[C@@H]1CCOC1 307618730 487186965 /nfs/dbraw/zinc/18/69/65/487186965.db2.gz UICFVPCATPMOFR-HTQZYQBOSA-N 0 3 157.213 -0.088 20 30 ABEDHN C=CCOCCNC(=O)[C@@H](C)N 307964849 487192329 /nfs/dbraw/zinc/19/23/29/487192329.db2.gz QCSCITCNEVBJDN-SSDOTTSWSA-N 0 3 172.228 -0.348 20 30 ABEDHN C=CCOCCNC(=O)[C@H](C)N 307964850 487192650 /nfs/dbraw/zinc/19/26/50/487192650.db2.gz QCSCITCNEVBJDN-ZETCQYMHSA-N 0 3 172.228 -0.348 20 30 ABEDHN C=CCOCCNC(=O)CNC 308022035 487193236 /nfs/dbraw/zinc/19/32/36/487193236.db2.gz VBRCIERFNKLWMB-UHFFFAOYSA-N 0 3 172.228 -0.475 20 30 ABEDHN C=CCOCCNC(=O)[C@H](C)NC 308151703 487195816 /nfs/dbraw/zinc/19/58/16/487195816.db2.gz REKLEPNNJNTUQT-QMMMGPOBSA-N 0 3 186.255 -0.087 20 30 ABEDHN C=C[C@H](CO)N[C@@H](C)CC(N)=O 379321807 487237407 /nfs/dbraw/zinc/23/74/07/487237407.db2.gz FOWKARRXQBDCQO-NKWVEPMBSA-N 0 3 172.228 -0.613 20 30 ABEDHN C=C[C@H](CO)N[C@H](C)CC(N)=O 379321808 487237467 /nfs/dbraw/zinc/23/74/67/487237467.db2.gz FOWKARRXQBDCQO-RNFRBKRXSA-N 0 3 172.228 -0.613 20 30 ABEDHN C=CCOCCNC(=O)C1(N)CC1 379372736 487240226 /nfs/dbraw/zinc/24/02/26/487240226.db2.gz VUSAXKGMJSUJSO-UHFFFAOYSA-N 0 3 184.239 -0.204 20 30 ABEDHN C=CCOCCNC(CO)CO 385426444 487255686 /nfs/dbraw/zinc/25/56/86/487255686.db2.gz LQPHVVABMLLJDQ-UHFFFAOYSA-N 0 3 175.228 -0.868 20 30 ABEDHN C=CCOCCNC(=O)CN 393495767 487266211 /nfs/dbraw/zinc/26/62/11/487266211.db2.gz ZFWBZSCXTVCEBG-UHFFFAOYSA-N 0 3 158.201 -0.736 20 30 ABEDHN C=CCNC(=O)CNC(=O)[C@H](C)NC 393741225 487268892 /nfs/dbraw/zinc/26/88/92/487268892.db2.gz HCEJUUQVOWWADE-ZETCQYMHSA-N 0 3 199.254 -0.987 20 30 ABEDHN C[C@@H](O)CN1CC[C@](O)(CC#N)C1 592154541 487299521 /nfs/dbraw/zinc/29/95/21/487299521.db2.gz SYFQTCGBAWJEBB-RKDXNWHRSA-N 0 3 184.239 -0.282 20 30 ABEDHN C[C@H](O)CN1CC[C@@](O)(CC#N)C1 592154540 487299614 /nfs/dbraw/zinc/29/96/14/487299614.db2.gz SYFQTCGBAWJEBB-IUCAKERBSA-N 0 3 184.239 -0.282 20 30 ABEDHN C[C@@H](O)CN1CC[C@@](O)(CC#N)C1 592154538 487299781 /nfs/dbraw/zinc/29/97/81/487299781.db2.gz SYFQTCGBAWJEBB-BDAKNGLRSA-N 0 3 184.239 -0.282 20 30 ABEDHN C[C@H](O)CN1CC[C@](O)(CC#N)C1 592154539 487299799 /nfs/dbraw/zinc/29/97/99/487299799.db2.gz SYFQTCGBAWJEBB-DTWKUNHWSA-N 0 3 184.239 -0.282 20 30 ABEDHN C=C[C@@H](O)C(=O)NC[C@@H](C)N(C)C 666243401 487325857 /nfs/dbraw/zinc/32/58/57/487325857.db2.gz HNAQUPYWAKCXLJ-HTQZYQBOSA-N 0 3 186.255 -0.400 20 30 ABEDHN C=C[C@H](O)C(=O)NC[C@@H](C)N(C)C 666243402 487325938 /nfs/dbraw/zinc/32/59/38/487325938.db2.gz HNAQUPYWAKCXLJ-SFYZADRCSA-N 0 3 186.255 -0.400 20 30 ABEDHN C=C[C@@H](O)C(=O)NCCN(C)C1CC1 667159032 487355195 /nfs/dbraw/zinc/35/51/95/487355195.db2.gz RAPDKUXEFGIOQB-SECBINFHSA-N 0 3 198.266 -0.256 20 30 ABEDHN C=C[C@H](O)C(=O)NCCN(C)C1CC1 667159033 487355289 /nfs/dbraw/zinc/35/52/89/487355289.db2.gz RAPDKUXEFGIOQB-VIFPVBQESA-N 0 3 198.266 -0.256 20 30 ABEDHN