Added 302 molecules from epoch 17430 for O15379

O15379_molecules.csv

@@ -28160,3 +28160,305 @@ rxn:3:8620:49937:88799,CCC1CCC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)n
 rxn:3:8620:49937:93942,CC(NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1(F)F)C1CCC1,RQSJNJSNGISNRI-UHFFFAOYSA-N
 rxn:3:8654:59852:117699,CSC1(c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCCCS(=O)(=O)F)C4)C3)nn2)CC1,WSWOCIJVNSSKKR-OWZOALSMSA-N
 rxn:3:8781:59852:113259,C=CCc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC(OC)c4cccs4)C3)C2)nn1,ZSGUAVIKRZNHAT-IDGBJLRDSA-N
+rxn:2:100297:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(N[C@H]1C[C@H]3CCN(C3)C1)C2,WCDWJIHWHZRURT-IJVKEESMSA-M
+rxn:2:100331:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1c(C2CCCC2)cnn1C(C)C1(C)CC1,HNHGWGJADKAAMQ-UHFFFAOYSA-N
+rxn:2:100605:123273,CC(C)OCCC(NC1(c2ncc(C3CCN(C)CC3)[nH]2)CC1)C(C)C,RPWDRSPNJTXVMN-UHFFFAOYSA-N
+rxn:2:100605:139655,CCCOCC(NC1(c2ncc(C3CCN(C)CC3)[nH]2)CC1)c1cc(C)n(C)c1C,HJMAHBTVDUTQCK-UHFFFAOYSA-N
+rxn:2:100650:126600,Cc1ccc(C(C)NC2(CN(C)C3CC3)CCCCC2)c(OS(=O)(=O)F)c1,SHMPWRJBVLMXSP-UHFFFAOYSA-N
+rxn:2:100874:148296,COC1(CNC2CCC(c3ccc(S(C)(=O)=O)cc3)CC2)CS(=O)(=O)C1,UJBUSRUMQLCQAG-UHFFFAOYSA-N
+rxn:2:101376:117066,CC(NC1CCN(CC2CC2(F)F)CC1)c1ccc(OS(=O)(=O)[O-])cc1,UHOCZSVMZATAPG-UHFFFAOYSA-M
+rxn:2:101447:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC(C1CCCCC1)N(C)C(C)C,ZGEUDLXHQGHBKM-UHFFFAOYSA-N
+rxn:2:101761:146273,CC(Nc1ccc(OC(C)(C)C(C)C)nn1)SCCC#Cc1ccc2c(c1)C(=O)CCO2,LWWBPQFJKSOKDO-UHFFFAOYSA-N
+rxn:2:101929:143973,CN(C)C(CNC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc2c(c1)OCO2,XSSIAUHUVZASIS-UHFFFAOYSA-N
+rxn:2:101977:122593,CC(COCC1CCCCC1)NC(c1ccc2c(c1)CCC2)C(C)(C)C,DLCDFWMKVWQVRS-UHFFFAOYSA-N
+rxn:2:103703:126600,Cc1ccc(C(C)Nc2[nH]nc(C34CC5CC(CC(C5)C3)C4)c2C)c(OS(=O)(=O)F)c1,VQAAHZNESBGRED-UHFFFAOYSA-N
+rxn:2:103883:171582,CCCC(C(Nc1cnccc1OC1CCC1)c1ccc2c(c1)CCCC2)N1CCCC1,OCCZDDUSSPVPRL-UHFFFAOYSA-N
+rxn:2:104514:107980,CC(Nc1c(C2CCC2)cnn1C(C)C1CC1(F)F)c1ccn(CCCN(C)C)c(=O)c1,XNKOENSXPRCGKC-UHFFFAOYSA-N
+rxn:2:104569:126600,Cc1ccc(C(C)NCC(C)N2CCCN(C)CC2)c(OS(=O)(=O)F)c1,WFPNQSBTSLCPOJ-UHFFFAOYSA-N
+rxn:2:104695:141998,CCC(COS(C)(=O)=O)NCC#CC1C2CC3CC(C2)CC1C3,RSFPFNHDRFEAKK-UHFFFAOYSA-N
+rxn:2:104806:142451,CC(=O)c1cncc(C2C(CCSC(C)NC(c3nnc4n3CCCCC4)C(C)C)C2(F)F)c1,PLMNFQMOKBUTJA-UHFFFAOYSA-N
+rxn:2:104835:155993,CCOCC1(CNC2CCC(n3cc(-c4cccc5c4OCC5)cn3)CC2)CC2(CC2)C1,CLEUPBGKUXSCCF-UHFFFAOYSA-N
+rxn:2:104977:142268,COC[C@@H](NC(C#CN1CCOCC1)c1ccc2c(c1)OCO2)c1cc(OC)ccc1C,ZUBXKNWJUOVSSX-OZAIVSQSSA-N
+rxn:2:105025:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC#CC1CC1)C2,LENFDECZMWTROX-UHFFFAOYSA-M
+rxn:2:105256:123472,CC(C)CC(NCC(C1CC1)N(C)C1CCN(C)CC1)c1nccn1C,QEVFLGHGCIIZTN-UHFFFAOYSA-N
+rxn:2:105790:117066,CC(NCC(C)(C1C2CC3CC(C2)CC1C3)N(C)C)c1ccc(OS(=O)(=O)[O-])cc1,KODJMKWGLTVDIK-UHFFFAOYSA-M
+rxn:2:105800:152761,CC(=O)c1cccc(C2C(CCSC(C)Nc3cc(=O)[nH]n3C(C)C3CCCOC3)C2(F)F)n1,CQPHYXYOYUNQGI-UHFFFAOYSA-N
+rxn:2:106034:88564,CC12COC3(S(=O)(=O)[O-])C1CCC2(C)C3Nc1cccn(C2CCC(F)(F)CC2)c1=O,BXMLJTFSSHKUIQ-UHFFFAOYSA-M
+rxn:2:106047:143818,Cc1cc(NC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)cnc1N1CCC(CN(C)C)CC1,JMMWZICXDPTWBF-UHFFFAOYSA-N
+rxn:2:106494:132367,COCC(NC(c1ccc(C(C)(C)C)cc1C)C1CCCC1)C1CCC1,YOYWQQNGVAEWHO-UHFFFAOYSA-N
+rxn:2:106525:127447,CC(C)C1(CCCNC(c2ccncc2)C2CCN(C)CC2)CCCN(C)C1,OKTDCJHPWDZBOT-UHFFFAOYSA-N
+rxn:2:106816:155396,CC(=O)c1ccc(C2C(CSC(C)NC3(c4c(C)n[nH]c4C)CCCCCC3)C2(F)F)nc1,DCVJVJZRYOBDTJ-UHFFFAOYSA-N
+rxn:2:106896:149169,CCC(C)CN1CCC(NCC(c2ccc3c(c2)ncn3C2CC2)N(C)C)CC1,BMKQPVXKRSOYBH-UHFFFAOYSA-N
+rxn:2:106941:172545,CCCC1(c2nc(=O)nc(NC(C)c3ccc(C(F)(F)C(=N)SC4CCCC4)cn3)[nH]2)CC1,HEKIHJMLMDOCPD-UHFFFAOYSA-N
+rxn:2:106992:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCCC1(S(C)(=O)=O)CC1)C2,SEIQLIRTPPOGEX-UHFFFAOYSA-M
+rxn:2:107213:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC(c1cccs1)C1CCS(=O)(=O)CC1)C2,HETDYFNSWLVISX-UHFFFAOYSA-M
+rxn:2:107293:118088,CCCC1CCN(c2c[nH]nc2NC(C)SCC2C(c3ccsc3C(C)=O)C2(F)F)CC1,AZGNMWBGJRHRPY-UHFFFAOYSA-N
+rxn:2:107304:163818,CC(C)n1c(C(NCC2(N(C)C)CCC(F)(F)CC2)c2ccncc2)nc2c1CCCC2,PRKSYMHMZBSULX-UHFFFAOYSA-N
+rxn:2:107310:150471,CC(N[C@@H](c1ccc(O[Si](C)(C)C)cc1)C1CCC1)Oc1ccc(-c2cnn(C3CCC(=O)CC3)c2)cc1,REVRLVYIAYASJD-VGFJAJBZSA-N
+rxn:2:107390:125295,CC(C)N1CC2CN(C)CC(NC3CC(CS(=O)(=O)F)C3)(C1)C2(F)F,UWMLVXFSRUDMGN-UHFFFAOYSA-N
+rxn:2:107422:118870,CC(=O)c1ccc(C2C(CSC(C)Nc3nc(C)[nH]c3N3CCCC3CN(C)C)C2(F)F)s1,CNQZGXPIKIDIKY-UHFFFAOYSA-N
+rxn:2:107617:143818,CCC1CCC(NC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)(c2n[nH]c(C3CC3)n2)CC1,IHWWDPMDORSOLE-UHFFFAOYSA-N
+rxn:2:107625:143818,Cc1cc(C(CCNC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)C2CCN(C)CC2)c(C)[nH]1,JSRMTEGNQWDCJA-UHFFFAOYSA-N
+rxn:2:107980:164897,CC(C)C(Nc1c(C2CCC2)cnn1C(C)C1CC1(F)F)c1cc(=O)n(C)c(=O)n1C,OHICFAKJWZJTMA-UHFFFAOYSA-N
+rxn:2:108593:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC#CCN1CCC(F)C1)C2,RJCHZPQXGFZMEU-UHFFFAOYSA-M
+rxn:2:108912:144237,CC(=O)c1cncc(C2C(CSC(C)NCC(C)(C)N(C)c3n[nH]c(=O)[nH]c3=O)C2(F)F)c1,OZQSLCZBRVIYAS-UHFFFAOYSA-N
+rxn:2:109467:122080,CC(CCS(=O)(=O)F)NCC1(N(C)C2CC2)CN2CCC1CC2,TWWUMRJGQLKVRK-UHFFFAOYSA-N
+rxn:2:109467:88564,CN(C1CC1)C1(CNC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])CN2CCC1CC2,GBCAMOVQPODEPS-UHFFFAOYSA-M
+rxn:2:109579:170257,CCCCC1CCC(c2cc(NC3CCc4cc(C)c(-c5ccc(OCC(C)C)cc5)cc43)[nH]n2)CC1,WNIUMTSDAJEPCH-UHFFFAOYSA-N
+rxn:2:109579:172545,CCCCC1CCC(c2cc(NC(C)c3ccc(C(F)(F)C(=N)SC4CCCC4)cn3)[nH]n2)CC1,KWBMCBALGXBNQA-UHFFFAOYSA-N
+rxn:2:110003:171582,CCCC(C(Nc1ccc(N2CCC(N(C)C)CC2)nc1)c1ccc2c(c1)CCCC2)N1CCCC1,GPPWLYCTFLQAGE-UHFFFAOYSA-N
+rxn:2:110935:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC(C)C(C1CCN(C)C1)N(C)C,WAPKOSSIDCTMNF-UHFFFAOYSA-N
+rxn:2:110989:129930,CC(NCCN(C)C1C2CC3CC(C2)CC1C3)c1ccnc(S(C)(=O)=O)c1,VEWPXIFHYBVEGS-UHFFFAOYSA-N
+rxn:2:111538:151993,COc1cc(-c2ccc(OC(C)N[C@H]3CC[C@H](OS(C)(=O)=O)CC3)cc2)cnc1C(C)=O,IRHFLGSWLNWKCP-UWNNQQLZSA-N
+rxn:2:111610:154105,CC(NC1(COS(=O)(=O)[O-])CCCC1)c1cccc(C(F)(F)C(=N)Sc2nnc[nH]2)n1,OACHFUPBHFBDJE-UHFFFAOYSA-M
+rxn:2:111610:154443,CC(NC1(COS(=O)(=O)[O-])CCCC1)c1ccc(C(F)(F)C(=N)Sc2nnc[nH]2)cn1,IPTREUFRMHXELI-UHFFFAOYSA-M
+rxn:2:111610:164641,CC(NC1(COS(=O)(=O)[O-])CCCC1)c1cncc(C(F)(F)C(=N)Sc2nnc[nH]2)c1,UDKASHFZIWNOMM-UHFFFAOYSA-M
+rxn:2:113527:170280,CCOc1ncccc1-c1ccc2c(c1)C(NCc1ccnc(N3CCC(N(C)C)CC3)n1)CCC2(C)C,CGHOSSWWIRYBRP-UHFFFAOYSA-N
+rxn:2:113562:123796,CC(Nc1cncnc1OC1CCCC1N(C)C)c1ccc2c(c1)C(C(C)C)CCC2(C)C,RNQLXHBDNPCCLE-UHFFFAOYSA-N
+rxn:2:113857:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC1CC3CCC1CC3)C2,KIIGRNFHMBSEJX-UHFFFAOYSA-M
+rxn:2:114048:140505,C[C@@H]1[C@H](C)Oc2cccnc2[C@H]1CNC1CCC(COS(C)(=O)=O)CC1,RVESOPDIDFBWLS-CWHQUEMWSA-N
+rxn:2:114454:134776,CCS(=O)(=O)C(CNCC#Cc1ccccc1S(=O)(=O)F)C1CCCCC1,NBIOQULJJFPHDV-UHFFFAOYSA-N
+rxn:2:114498:150493,CCC(CN1CCC(N(C)C)CC1)Nc1c(C(C)C)c(C)nn1-c1cnccc1OC,RPAMXBFOLJMNCW-UHFFFAOYSA-N
+rxn:2:114717:67412,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)F)C(NC1C(=O)SC13CCC3)C2,SHSRRSWEEAALPU-TVRADYJESA-N
+rxn:2:114816:122026,CCC(NC1CN(C)CC1c1ccc2c(c1)OCO2)c1ccc(N2CCCCC2)nc1C,JAUAZYIXAVESIK-UHFFFAOYSA-N
+rxn:2:114816:134221,CCC(NC1CN(C)CC1c1ccc2c(c1)OCO2)c1cnc(N2CCN(C)CC2)cc1C,FKUYPNFNCBHSPY-UHFFFAOYSA-N
+rxn:2:114986:139138,CC(NC1CC2CCC1(CS(=O)(=O)[O-])C2(C)C)c1csc(C2CC2)c1,VPAPXGNZAKWPBU-UHFFFAOYSA-M
+rxn:2:116481:151468,CC(NC1CCC(C(C2CCOCC2)N(C)C)CC1)c1ccccc1-c1cc2[nH]c(=O)[nH]c2cn1,BDTVGGRAIQPVBS-UHFFFAOYSA-N
+rxn:2:116956:171582,CCCC(C(Nc1ccc(OC2CC2)nc1C)c1ccc2c(c1)CCCC2)N1CCCC1,CBDBOPDWBNIQTP-UHFFFAOYSA-N
+rxn:2:116990:154416,CCC(NC(C)c1cc(-c2ccc3c(c2)OCO3)n[nH]c1=O)C(C)N(C)C1CCCN(C)C1,IUNKXEFVSFHVDH-UHFFFAOYSA-N
+rxn:2:116990:166522,CCC(NC(CCC(C)C)c1ccc2[nH]c(=O)[nH]c2c1)C(C)N(C)C1CCCN(C)C1,BNDXUCLOGGOOCJ-UHFFFAOYSA-N
+rxn:2:117066:128522,CC(N[C@@H]1COC[C@H]1N1CCN(C)CC1)c1ccc(OS(=O)(=O)[O-])cc1,VCZGJKRCMIUPLV-SYFTWWQRSA-M
+rxn:2:117066:129758,CC(NCC1(N(C)C2CC2)CC2CCC(C1)N2C)c1ccc(OS(=O)(=O)[O-])cc1,IEHNQMSVBRIAIB-UHFFFAOYSA-M
+rxn:2:117066:131415,CC1CCC(NC(C)c2ccc(OS(=O)(=O)[O-])cc2)C(N(C)C2CCCN(C)C2)C1,PBVOCGVBXNDYIG-UHFFFAOYSA-M
+rxn:2:117139:171582,CCCC(C(Nc1ccc(OCC2(C)COC2)nn1)c1ccc2c(c1)CCCC2)N1CCCC1,CZQQXZKNNDBYOZ-UHFFFAOYSA-N
+rxn:2:117417:139234,CC(NC1CCC(OS(C)(=O)=O)CC1)c1cccn1C1C2CC3CC(C2)CC1C3,IMOFZSAXCLJUSJ-UHFFFAOYSA-N
+rxn:2:118033:144460,CCC(Nc1nc(Cc2n[nH]c(C3CCCC3)n2)cs1)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,VZAZIRCEHNJSTM-UHFFFAOYSA-N
+rxn:2:118714:143973,CS(=O)(=O)C1CCN(CCNC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1,OASMMKJNZRVYKH-UHFFFAOYSA-N
+rxn:2:119073:126170,CCCC(C(Nc1cnccc1OC1CCCC1)c1ccc2c(c1)CCC2)N1CCCC1,GFVNNSHRWCVHLV-UHFFFAOYSA-N
+rxn:2:119739:139138,CC[C@]1(CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)C[C@@H]2CCC[C@@H](C2)C1,VUJMLXMSNLPMJZ-BHJCZZKFSA-M
+rxn:2:119754:117795,CCC1C(F)(F)C12CCC(Nc1c(C)c(C(C)C)nn1CCN(C)C)CC2,WQETWZBQWPVDBD-UHFFFAOYSA-N
+rxn:2:119754:127609,CCC1C(F)(F)C12CCC(Nc1c(C)c(C3(C)CC3)nn1CCN(C)C)CC2,OQSLCKVJMRMDBZ-UHFFFAOYSA-N
+rxn:2:121007:128646,Cc1ccc(C(NC2CCCCCC2c2ccc(C(C)(C)C)cc2)C2CCCC2)cc1C,XIPSPGVTAYJODP-UHFFFAOYSA-N
+rxn:2:121050:126600,Cc1ccc(C(C)NC2(CN3CCS(=O)(=O)CC3)CCCCC2)c(OS(=O)(=O)F)c1,VZOONDRVLMTEHI-UHFFFAOYSA-N
+rxn:2:121070:131786,CCC1CCC(n2cc(NC(C)c3cccc(C(F)C4CCN(C)CC4)c3)nn2)CC1,JOQCBXWOMZUKBH-UHFFFAOYSA-N
+rxn:2:121321:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1cc(C2CCCCC2)n(C2CCOC2)n1,UCCFZRZELJEKHS-UHFFFAOYSA-N
+rxn:2:121441:125092,CC(CC(c1ccccn1)N1CCN(C)CC1)Nc1cn(C)nc1S(=O)(=O)C1COC1,ZUGUZXIKQCYKST-UHFFFAOYSA-N
+rxn:2:121538:139138,CC(NC1CC2CCC1(CS(=O)(=O)[O-])C2(C)C)C(OC1CCCCC1)c1cccs1,BMWVIEFWLQDFBI-UHFFFAOYSA-M
+rxn:2:121656:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NCC[C@@H]1C[C@H]1C1CC1)C2,WIOSWBKYDWIPCX-YREXVJSPSA-M
+rxn:2:122109:134221,CCC(Nc1c(C2CC2)cnn1C1CN(C)C1)c1cnc(N2CCN(C)CC2)cc1C,HBUYWUVDTPXBRC-UHFFFAOYSA-N
+rxn:2:122426:126170,CCCC(C(NC1CN(C)CC1c1ccc2c(c1)CCC2)c1ccc2c(c1)CCC2)N1CCCC1,XVOIEWDSVUHBRP-UHFFFAOYSA-N
+rxn:2:122426:171582,CCCC(C(NC1CN(C)CC1c1ccc2c(c1)CCC2)c1ccc2c(c1)CCCC2)N1CCCC1,HSYRJYCVAQJCDL-UHFFFAOYSA-N
+rxn:2:122445:126600,Cc1ccc(C(C)NC2CN(C3CCC(C)CC3)C2)c(OS(=O)(=O)F)c1,WLKSPOQMEQWNPD-UHFFFAOYSA-N
+rxn:2:123287:128441,CCSC1C2CCCC1CC(CNC(CCS(=O)(=O)F)C1CC1)C2,BRIASGXOZYMMHI-UHFFFAOYSA-N
+rxn:2:123472:161441,Cc1c(C(C)NCC(C2CC2)N(C)C2CCN(C)CC2)cc(-c2ccc3[nH]c(=O)[nH]c3c2)n1C,YRBPPHKZQDVINA-UHFFFAOYSA-N
+rxn:2:124269:143818,CCN(C)C1(CNC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)CCN(C2CC2)C1,FSWRNPFSPHFEJL-UHFFFAOYSA-N
+rxn:2:124975:115972,C[C@H](NC1C[C@H]2CC[C@@]1(CS(=O)(=O)F)C2(C)C)C(C1CC1)C1CC1,JLVVTSDZNWMFNB-IYDLAQMASA-N
+rxn:2:125295:131539,CC(CNC1CC(CS(=O)(=O)F)C1)CN(C)C1C2CC3CC(C2)CC1C3,CRFDCKKQWWDIEF-UHFFFAOYSA-N
+rxn:2:125295:132861,CN(C)c1ccc(C2(C3(NC4CC(CS(=O)(=O)F)C4)CC3)COC2)cc1,QDMBEGCIRUINKB-UHFFFAOYSA-N
+rxn:2:125295:134326,CC1(C)[C@@H]2CCC1(C)[C@@H](NC1CC(CS(=O)(=O)F)C1)C2,REHWQMLOBSJBGV-CZPVAIFKSA-N
+rxn:2:125415:141720,CCS(=O)(=O)n1cc(NC2CC3(C)C4CN(C)CC(C4(F)F)C3(C)C2)cn1,VWYZYWAFXYTHTQ-UHFFFAOYSA-N
+rxn:2:125902:83490,CCCC(C(Nc1ccc2c(c1)CN(C)CC21CC1)c1ccc2c(c1)CCO2)N1CCCC1,ZKTXBPUDRHBGAA-UHFFFAOYSA-N
+rxn:2:126492:142905,CCC(C)N(C)C1(CNCC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)CCOCC1,SXNGZTYGWPOPIM-UHFFFAOYSA-N
+rxn:2:126600:130944,Cc1ccc(C(C)NC2CCCC2N(C)C2CCN(C)CC2)c(OS(=O)(=O)F)c1,JPAQVOVTJLBPPQ-UHFFFAOYSA-N
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+rxn:2:127654:170864,CON1CCC(NC(C)c2c(N3CCCC3)[nH]c3ccc(C(C)(C)C)cc23)CC1,QWXFBMRBHZFTFO-UHFFFAOYSA-N
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