smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1SC2=C(C3C(O)C3OC2)C1=O | Cn1sc2c(c1=O)C1C(O)C1OC2 | false | CC1CC2CCC3C(C)C3C2C1C | O=c1[nH]sc2c1C1CC1OC2 | 199.231 | 46.8848 | -0.1963 | 5 | 1 | 22 | 51.46 |
COC1CN2C1C(N)COS2(=O)=O | COC1CN2C1C(N)COS2(=O)=O | true | CCC1CC2C1C(C)CCC2(C)C | O=S1(=O)OCCC2CCN21 | 208.239 | 44.1382 | -1.7121 | 5 | 1 | 25 | 81.86 |
COCC1OCC1(C)NNC(N)=S | COCC1OCC1(C)NNC(N)=S | true | CCCC1CCC1(C)CCC(C)C | C1COC1 | 205.283 | 53.0778 | -0.8719 | 4 | 3 | 28 | 68.54 |
CC1NC(=S)N(C)C(C)=C1CC=C | C=CCC1=C(C)N(C)C(=S)NC1C | false | CCCC1C(C)CC(C)C(C)C1C | S=C1NC=CCN1 | 196.319 | 60.4727 | 2.0449 | 1 | 1 | 29 | 15.27 |
NN(CC1NC2COCC12)C(N)=S | NC(=S)N(N)CC1NC2COCC21 | false | CC(C)C(C)CC1CC2CCCC21 | C1NC2COCC12 | 202.283 | 52.6995 | -1.6075 | 4 | 3 | 27 | 76.54 |
O=C1SNC2=C1C1=C(C2)C2CC2O1 | O=c1s[nH]c2c1C1=C(C2)C2CC2O1 | false | CC1CCC2CC3C4CC4CC3C12 | O=c1s[nH]c2c1C1=C(C2)C2CC2O1 | 193.227 | 48.5437 | 1.1223 | 3 | 1 | 20 | 42.09 |
CCC(C(C#C)C#C)C1=CN=CS1 | C#CC(C#C)C(CC)c1cncs1 | false | CCC(CC)C(CC)C1CCCC1 | c1cscn1 | 189.283 | 56.302 | 2.5193 | 2 | 0 | 24 | 12.89 |
COCCN(CC=CC=O)C(N)=S | COCCN(CC=CC=O)C(N)=S | true | CCCCCC(CCCC)C(C)C | 202.279 | 55.4384 | -0.0665 | 3 | 1 | 27 | 55.56 | |
CC1OCCC1(O)C1=CC(C)=NS1 | Cc1cc(C2(O)CCOC2C)sn1 | false | CC1CCC(C2(C)CCCC2C)C1 | c1cc(C2CCOC2)sn1 | 199.275 | 50.7788 | 1.44792 | 4 | 1 | 26 | 42.35 |
CN=C1N(N)C(=S)N(CC=C)C1=O | C=CCN1C(=O)C(=NC)N(N)C1=S | false | CCCC1C(C)C(C)C(CC)C1C | N=C1NC(=S)NC1=O | 198.251 | 53.8934 | -0.4965 | 4 | 1 | 23 | 61.93 |
CNC(CCC#C)C1=CC=C(N)S1 | C#CCCC(NC)c1ccc(N)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 194.303 | 58.5991 | 2.0042 | 3 | 2 | 27 | 38.05 |
CC(C)(C)C1OC(NO)=NS1(=O)=O | CC(C)(C)C1OC(NO)=NS1(=O)=O | true | CCC1CC(C(C)(C)C)C(C)(C)C1 | O=S1(=O)COC=N1 | 208.239 | 45.605 | 0.0534 | 5 | 2 | 25 | 87.99 |
NC(=S)N1NC2C3CC1C(=NO)C23 | NC(=S)N1NC2C3CC1C(=NO)C32 | false | CCC1C2CC3C(CC2C(C)C)C13 | N=C1C2CC3C(NN2)C13 | 198.251 | 50.1546 | -0.7327 | 4 | 3 | 23 | 73.88 |
CC=CC1=C(C(C)=C)C(=N)N(O)S1 | C=C(C)c1c(C=CC)sn(O)c1=N | false | CCCC1CC(C)C(C)C1C(C)C | N=c1ccs[nH]1 | 196.275 | 54.7642 | 2.33257 | 4 | 2 | 25 | 49.01 |
CCC1=C2NC(=S)N(C=C)C2=NC1 | C=Cn1c(=S)[nH]c2c1=NCC=2CC | false | CCC1CCC2C(CC)C(C)CC12 | S=c1[nH]c2c([nH]1)=NCC=2 | 193.275 | 55.3507 | 0.84009 | 3 | 1 | 24 | 33.08 |
CC(C)NN1N=CC2=C1SC(=O)N2 | CC(C)Nn1ncc2[nH]c(=O)sc21 | false | CC(C)CC1CCC2CC(C)CC12 | O=c1[nH]c2cn[nH]c2s1 | 198.251 | 52.7274 | 0.738 | 5 | 2 | 23 | 62.71 |
ON=CC1C2CC(C2C=C)S1(=O)=O | C=CC1C2CC1S(=O)(=O)C2C=NO | false | CCCC1C2CC(C2CC)C1(C)C | O=S1(=O)CC2CC1C2 | 201.247 | 48.5683 | 0.4341 | 4 | 1 | 24 | 66.73 |
OS(=O)(=O)C1=NNC2CC12C1CO1 | O=S(=O)(O)C1=NNC2CC12C1CO1 | false | CC(C)(C)C1CCC2CC21C1CC1 | C1=NNC2CC12C1CO1 | 204.207 | 42.6973 | -1.0516 | 5 | 2 | 21 | 91.29 |
ON(CC1CNC2=C1SC=N2)C=O | O=CN(O)CC1CNc2ncsc21 | false | CCC(C)CC1CCC2CCCC21 | c1nc2c(s1)CCN2 | 199.235 | 47.9012 | 0.4998 | 5 | 2 | 22 | 65.46 |
CC(C#C)C(C)(C)COS(N)(=O)=O | C#CC(C)C(C)(C)COS(N)(=O)=O | false | CCC(C)C(C)(C)CCC(C)(C)C | 205.279 | 50.8372 | 0.502 | 3 | 1 | 28 | 69.39 | |
C#CC1=C(SC=N1)C1CN1C1CC1 | C#Cc1ncsc1C1CN1C1CC1 | false | CCC1CCCC1C1CC1C1CC1 | c1ncc(C2CN2C2CC2)s1 | 190.271 | 52.518 | 1.6435 | 3 | 0 | 23 | 15.9 |
CNC1(CCOC1)S(=O)(=O)NN=C | C=NNS(=O)(=O)C1(NC)CCOC1 | false | CCCC(C)(C)C1(CC)CCCC1 | C1CCOC1 | 207.255 | 48.8312 | -1.1426 | 5 | 2 | 26 | 79.79 |
OCC(=O)ON=C1NC=C(S1)C=C | C=Cc1c[nH]c(=NOC(=O)CO)s1 | false | CCC(C)CCC1CCC(CC)C1 | N=c1[nH]ccs1 | 200.219 | 47.5015 | 0.0704 | 5 | 2 | 21 | 74.68 |
CN1CC2C1C=CS(=O)(=O)N2C=C | C=CN1C2CN(C)C2C=CS1(=O)=O | false | CCC1C2CC(C)C2CCC1(C)C | O=S1(=O)C=CC2NCC2N1 | 200.263 | 50.3018 | -0.0284 | 3 | 0 | 25 | 40.62 |
N=C1C=CC2=C(SC(=N2)C#N)N=N1 | N#Cc1nc2ccc(=N)nnc2s1 | false | CCC1CC2CCC(C)CCC2C1 | N=c1ccc2ncsc2nn1 | 189.203 | 45.7797 | 0.43745 | 6 | 1 | 16 | 86.31 |
CN1C2C3CC3C=CC2=CS1(=O)=O | CN1C2C(=CS1(=O)=O)C=CC1CC12 | false | CC1C2C(CCC3CC32)CC1(C)C | O=S1(=O)C=C2C=CC3CC3C2N1 | 197.259 | 49.2908 | 0.72 | 2 | 0 | 24 | 37.38 |
CC1C(=CC2(CC2)S1(=O)=O)C(N)=N | CC1C(C(=N)N)=CC2(CC2)S1(=O)=O | false | CC(C)C1CC2(CC2)C(C)(C)C1C | O=S1(=O)CC=CC12CC2 | 200.263 | 50.3439 | 0.19827 | 3 | 2 | 25 | 84.01 |
CN=C1CC=CC2=C(CN1)SN=C2 | CN=C1CC=Cc2cnsc2CN1 | false | CCC1CCCC2CCCC2CC1 | N=C1CC=Cc2cnsc2CN1 | 193.275 | 55.9637 | 1.6779 | 3 | 1 | 24 | 37.28 |
CCCC=CCNNS(=O)(=O)CO | CCCC=CCNNS(=O)(=O)CO | true | CCCCCCCCC(C)(C)CC | 208.283 | 51.192 | -0.2835 | 4 | 3 | 29 | 78.43 | |
OCCCC1OC=CC2=C1SC=C2 | OCCCC1OC=Cc2ccsc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2ccsc2CO1 | 196.271 | 53.4988 | 2.5626 | 3 | 1 | 25 | 29.46 |
CNC(=S)N1CC2OC(C)C(=C)C12 | C=C1C(C)OC2CN(C(=S)NC)C12 | false | CCC(C)C1CC2CC(C)C(C)C21 | C=C1COC2CNC12 | 198.291 | 55.6267 | 0.5184 | 2 | 1 | 27 | 24.5 |
CC1=C(C)C(NCC2CC2O)=CS1 | Cc1scc(NCC2CC2O)c1C | false | CC1CC1CCC1CCC(C)C1C | c1cc(NCC2CC2)cs1 | 197.303 | 56.3965 | 2.15764 | 3 | 2 | 28 | 32.26 |
CC(N)C1(NC(N)=S)C2OCOC12 | CC(N)C1(NC(N)=S)C2OCOC21 | false | CC(C)CC1(C(C)C)C2CCCC21 | C1OC2CC2O1 | 203.267 | 50.9145 | -1.3393 | 4 | 3 | 26 | 82.53 |
CC(C)(C)C1=C(N)SC2=C1C=NS2 | CC(C)(C)c1c(N)sc2sncc12 | false | CC1CC2CCCC2C1C(C)(C)C | c1cc2cnsc2s1 | 212.343 | 60.6094 | 3.2375 | 4 | 1 | 25 | 38.91 |
CC(C1=CNC(O)=C1N)S(C)(=O)=O | CC(c1c[nH]c(O)c1N)S(C)(=O)=O | false | CC1CCC(C(C)C(C)(C)C)C1C | c1cc[nH]c1 | 204.251 | 50.1287 | 0.4081 | 4 | 3 | 25 | 96.18 |
C=CC(NC1CCS1(=O)=O)=NN=C | C=CC(=NN=C)NC1CCS1(=O)=O | false | CCCC(CC)CC1CCC1(C)C | O=S1(=O)CCC1 | 201.251 | 52.5085 | -0.0793 | 4 | 1 | 24 | 70.89 |
OCC1CN1C1=NSC(C#C)=C1O | C#Cc1snc(N2CC2CO)c1O | false | CCC1CCC(C2CC2CC)C1C | c1cc(N2CC2)ns1 | 196.231 | 49.9336 | 0.0109 | 5 | 2 | 21 | 56.36 |
CCC1NCC(=NO)C2=C1SN=C2 | CCC1NCC(=NO)c2cnsc21 | false | CCC1CCC(CC)C2CCCC12 | N=C1CNCc2sncc21 | 197.263 | 51.4722 | 1.3757 | 5 | 2 | 24 | 57.51 |
N=C1NC2C(CS(=O)(=O)NC2=O)=C1 | N=C1C=C2CS(=O)(=O)NC(=O)C2N1 | false | CC1CC2CC(C)(C)CC(C)C2C1 | N=C1C=C2CS(=O)(=O)NC(=O)C2N1 | 201.207 | 44.6629 | -1.67853 | 4 | 3 | 20 | 99.12 |
CC#CCCC1(O)CNNS1(=O)=O | CC#CCCC1(O)CNNS1(=O)=O | true | CCCCCC1(C)CCCC1(C)C | O=S1(=O)CCNN1 | 204.251 | 47.692 | -1.0839 | 4 | 3 | 25 | 78.43 |
CC1NC11C(C)C(C)C2=NSN=C12 | CC1c2nsnc2C2(NC2C)C1C | false | CC1C2CCCC2C2(CC2C)C1C | C1CC2(CN2)c2nsnc21 | 195.291 | 51.7637 | 1.4783 | 4 | 1 | 26 | 47.72 |
CCOC1CN(C)C2=C(C1)N=NS2 | CCOC1Cc2nnsc2N(C)C1 | false | CCCC1CC(C)C2CCCC2C1 | C1CNc2snnc2C1 | 199.279 | 52.297 | 0.9355 | 5 | 0 | 26 | 38.25 |
CNN=C1SN(CC#N)C=C1C#C | C#Cc1cn(CC#N)sc1=NNC | false | CCCC1CC(CC)C(CCC)C1 | N=c1cc[nH]s1 | 192.247 | 50.4797 | 0.08958 | 5 | 1 | 21 | 53.11 |
CC1(O)C(CC#C)N2SC(=O)N=C12 | C#CCC1n2sc(=O)nc2C1(C)O | false | CCCC1C2CC(C)CC2C1(C)C | O=c1nc2n(s1)CC2 | 196.231 | 48.4318 | 0.0903 | 5 | 1 | 21 | 55.12 |
NCCNC1=CNC(N2CC2)=C1Cl | NCCNc1c[nH]c(N2CC2)c1Cl | false | CCCCC1CCC(C2CC2)C1C | c1c[nH]c(N2CC2)c1 | 200.673 | 55.5598 | 0.8587 | 3 | 3 | 26 | 56.85 |
C=CC1C2CS(=O)(=O)NC12C1CC1 | C=CC1C2CS(=O)(=O)NC12C1CC1 | true | CCC1C2CC(C)(C)CC12C1CC1 | O=S1(=O)CC2CC2(C2CC2)N1 | 199.275 | 49.5545 | 0.5002 | 2 | 1 | 26 | 46.17 |
O=CC1=NN(CC2=CN=CS2)CC1 | O=CC1=NN(Cc2cncs2)CC1 | false | CCC1CCC(CC2CCCC2)C1 | C1=NN(Cc2cncs2)CC1 | 195.247 | 50.64 | 0.9037 | 5 | 0 | 22 | 45.56 |
CC1=CN=C(S1)C1CC2=CON=C12 | Cc1cnc(C2Cc3conc32)s1 | false | CC1CCC(C2CC3CCCC32)C1 | c1csc(C2Cc3conc32)n1 | 192.243 | 48.901 | 2.12752 | 4 | 0 | 21 | 38.92 |
CC1C2=C(CC1(N)C(N)=N)C=NS2 | CC1c2sncc2CC1(N)C(=N)N | false | CC(C)C1(C)CC2CCCC2C1C | c1nsc2c1CCC2 | 196.279 | 53.0655 | 0.43617 | 4 | 3 | 25 | 88.78 |
CCC1C2C=CNS(=O)(=O)C(C)C12 | CCC1C2C=CNS(=O)(=O)C(C)C21 | false | CCC1C2CCCC(C)(C)C(C)C12 | O=S1(=O)CC2CC2C=CN1 | 201.291 | 51.4185 | 1.0938 | 2 | 1 | 28 | 46.17 |
CC(C=O)=C1CC2=C(O)SC=C2N1 | CC(C=O)=C1Cc2c(csc2O)N1 | false | CCC(C)C1CC2CCC(C)C2C1 | C=C1Cc2cscc2N1 | 195.243 | 52.0745 | 1.8946 | 4 | 2 | 22 | 49.33 |
NC1C(=O)N(N=C)C2=CSC(N)=C12 | C=NN1C(=O)C(N)c2c1csc2N | false | CCC1C(C)C(C)C2C(C)CCC12 | O=C1Cc2cscc2N1 | 196.235 | 52.6948 | 0.2923 | 5 | 2 | 21 | 84.71 |
CC=CCNCC1=NC(CO)=CS1 | CC=CCNCc1nc(CO)cs1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 198.291 | 54.5575 | 1.3011 | 4 | 2 | 27 | 45.15 |
NC(=N)C(=C)C1=C(SC(=O)O1)C=O | C=C(C(=N)N)c1oc(=O)sc1C=O | false | CCC1CC(C)CC1C(C)C(C)C | O=c1occs1 | 198.203 | 49.1906 | 0.46297 | 5 | 2 | 19 | 97.15 |
C=NOC1CCC1CC1=NSN=C1 | C=NOC1CCC1Cc1cnsn1 | false | CCCC1CCC1CC1CCCC1 | c1nsnc1CC1CCC1 | 197.263 | 50.759 | 1.4914 | 5 | 0 | 24 | 47.37 |
CC1=C2OC(=CCN)C=CC2=CS1 | Cc1scc2c1OC(=CCN)C=C2 | false | CCCC1CCC2CCC(C)C2C1 | C=C1C=Cc2cscc2O1 | 193.271 | 55.8554 | 2.30472 | 3 | 1 | 24 | 35.25 |
CC=CC1=CC(Cl)=C(OC=C)N1N | C=COc1c(Cl)cc(C=CC)n1N | false | CCCC1CC(C)C(CCC)C1C | c1cc[nH]c1 | 198.653 | 55.1254 | 2.4107 | 3 | 1 | 24 | 40.18 |
CC1(C)NC(=S)NC(=N)C=CC#C1 | CC1(C)C#CC=CC(=N)NC(=S)N1 | false | CC1CCCCC(C)(C)CC(C)C1 | N=C1C=CC#CCNC(=S)N1 | 193.275 | 57.5911 | 0.77957 | 2 | 3 | 24 | 47.91 |
O=CC1C=CC#CS(=O)(=O)ON=C1 | O=CC1C=CC#CS(=O)(=O)ON=C1 | true | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C#CC=CCC=NO1 | 199.187 | 44.9668 | -0.3356 | 5 | 0 | 18 | 72.8 |
CCCC1=NC(=O)N(OCC#N)S1 | CCCc1nc(=O)n(OCC#N)s1 | false | CCCCC1CC(CCC)CC1C | O=c1ncs[nH]1 | 199.235 | 47.429 | 0.20948 | 6 | 0 | 22 | 67.91 |
OC1CC=C(C#N)C2OC1S2(=O)=O | N#CC1=CCC(O)C2OC1S2(=O)=O | false | CCC1CCC(C)C2CC1C2(C)C | O=S1(=O)C2C=CCCC1O2 | 201.203 | 41.9006 | -0.70182 | 5 | 1 | 20 | 87.39 |
NC(=NC1CCC1=O)S(=O)(=O)CO | NC(=NC1CCC1=O)S(=O)(=O)CO | true | CCC(C)(C)C(C)CC1CCC1C | O=C1CCC1 | 206.223 | 45.657 | -1.6028 | 5 | 2 | 23 | 109.82 |
CON1C(CCC=C)=NCS1(=O)=O | C=CCCC1=NCS(=O)(=O)N1OC | false | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CN=CN1 | 204.251 | 49.5008 | 0.5154 | 4 | 0 | 25 | 58.97 |
CCC1CNC11CNC(=S)NN=C1 | CCC1CNC12C=NNC(=S)NC2 | false | CCC1CCC12CCCC(C)CC2 | S=C1NCC2(C=NN1)CCN2 | 198.295 | 56.7431 | -0.1819 | 3 | 3 | 27 | 48.45 |
CC1CCNC(=S)NC(=C)OC1=O | C=C1NC(=S)NCCC(C)C(=O)O1 | false | CC1CCCC(C)C(C)CC(C)C1 | C=C1NC(=S)NCCCC(=O)O1 | 200.263 | 52.7494 | 0.5047 | 3 | 2 | 25 | 50.36 |
CC1C=CC(=C)CS(=O)(=O)NC1=C | C=C1C=CC(C)C(=C)NS(=O)(=O)C1 | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1C=CCC(=C)NS(=O)(=O)C1 | 199.275 | 53.5065 | 1.1816 | 2 | 1 | 26 | 46.17 |
CC(C1CN=C(N)C1)S(=O)(=O)NO | CC(C1CN=C(N)C1)S(=O)(=O)NO | true | CCC(C)(C)C(C)C1CCC(C)C1 | C1=NCCC1 | 207.255 | 47.9004 | -0.9394 | 5 | 3 | 26 | 104.78 |
NC1=CC(Cl)=C2COCCOC2=N1 | Nc1cc(Cl)c2c(n1)OCCOC2 | false | CC1CC(C)C2CCCCCC2C1 | c1cnc2c(c1)COCCO2 | 200.625 | 48.8104 | 1.2262 | 4 | 1 | 22 | 57.37 |
NN1C=C(N=N1)C1=C(C=C)C=CS1 | C=Cc1ccsc1-c1cn(N)nn1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(-c2c[nH]nn2)c1 | 192.247 | 53.5764 | 1.3634 | 5 | 1 | 21 | 56.73 |
O=S1(=O)NC2CC3C4CC3C2C1O4 | O=S1(=O)NC2CC3C4CC3C2C1O4 | true | CC1(C)CC2CC3C4CC3C2C1C4 | O=S1(=O)NC2CC3C4CC3C2C1O4 | 201.247 | 44.2085 | -0.3311 | 3 | 1 | 24 | 55.4 |
CCN(NC(=S)NC=C)C(=O)CO | C=CNC(=S)NN(CC)C(=O)CO | false | CCCC(C)CC(CC)C(C)CC | 203.267 | 53.5392 | -0.6502 | 3 | 3 | 26 | 64.6 | |
CC(NC1=CSN=C1C)C1CC1C | Cc1nscc1NC(C)C1CC1C | false | CC1CCCC1CC(C)C1CC1C | c1nscc1NCC1CC1 | 196.319 | 57.2067 | 2.90792 | 3 | 1 | 29 | 24.92 |
CCCC1=C(CN)CN(O)S1(=O)=O | CCCC1=C(CN)CN(O)S1(=O)=O | true | CCCC1C(CC)CC(C)C1(C)C | O=S1(=O)C=CCN1 | 206.267 | 48.4007 | 0.0339 | 4 | 2 | 27 | 83.63 |
CNC1(C(C)CNC1C)S(C)(=O)=O | CNC1(S(C)(=O)=O)C(C)CNC1C | false | CCC1(C(C)(C)C)C(C)CCC1C | C1CCNC1 | 206.311 | 53.2632 | -0.4255 | 4 | 2 | 31 | 58.2 |
NC1=C(Cl)C(CS(=O)(=O)C=O)=NN1 | Nc1[nH]nc(CS(=O)(=O)C=O)c1Cl | false | CCC(C)(C)CC1CCC(C)C1C | c1cn[nH]c1 | 223.641 | 47.3844 | -0.2497 | 5 | 2 | 19 | 105.91 |
O=C1NC(C2CCC2)=C(S1)C1CC1 | O=c1[nH]c(C2CCC2)c(C2CC2)s1 | false | CC1CC(C2CCC2)C(C2CC2)C1 | O=c1[nH]c(C2CCC2)c(C2CC2)s1 | 195.287 | 53.5067 | 2.5813 | 2 | 1 | 26 | 32.86 |
O=CN1C(C#N)C1C1=CSC(=O)N1 | N#CC1C(c2csc(=O)[nH]2)N1C=O | false | CCC1C(CC)C1C1CCC(C)C1 | O=c1[nH]c(C2CN2)cs1 | 195.203 | 44.9847 | -0.15832 | 4 | 1 | 18 | 76.73 |
O=S1(=O)C2COC3C4CC1C2C3N4 | O=S1(=O)C2COC3C4CC1C2C3N4 | true | CC1(C)C2CCC3C4CC3C2C1C4 | O=S1(=O)C2COC3C4CC1C2C3N4 | 201.247 | 45.0545 | -1.0889 | 4 | 1 | 24 | 55.4 |
NC(=S)NCC(=CCOC=C)C#N | C=COCC=C(C#N)CNC(N)=S | false | CCCCCC(CC)CCC(C)C | 197.263 | 54.6331 | 0.42968 | 3 | 2 | 24 | 71.07 | |
CN1C2CC(OCC1(C)C)S2(=O)=O | CN1C2CC(OCC1(C)C)S2(=O)=O | true | CC1C2CC(CCC1(C)C)C2(C)C | O=S1(=O)C2CC1OCCN2 | 205.279 | 48.9068 | 0.1977 | 4 | 0 | 28 | 46.61 |
CC1NC(=S)NC2(CC12)S(N)(=O)=O | CC1NC(=S)NC2(S(N)(=O)=O)CC12 | false | CC1CC(C)C2CC2(C(C)(C)C)C1 | S=C1NCC2CC2N1 | 221.307 | 52.2766 | -1.1427 | 3 | 3 | 24 | 84.22 |
CC12CC(=O)CNS(=O)(=O)C1C2O | CC12CC(=O)CNS(=O)(=O)C1C2O | true | CC1CCC(C)(C)C2C(C)C2(C)C1 | O=C1CNS(=O)(=O)C2CC2C1 | 205.235 | 44.4483 | -1.372 | 4 | 2 | 24 | 83.47 |
NC1=C2N(C(=O)C2(N)C=C)C(=N)S1 | C=CC1(N)C(=O)n2c1c(N)sc2=N | false | CCC1(C)C(C)C2C(C)CC(C)C21 | N=c1scc2n1C(=O)C2 | 196.235 | 49.265 | -0.39493 | 6 | 3 | 21 | 97.89 |
CC1CC(=NN1)C(=C)N(C)C(N)=S | C=C(C1=NNC(C)C1)N(C)C(N)=S | false | CC1CCC(C(C)C(C)C(C)C)C1 | C1=NNCC1 | 198.295 | 58.3381 | 0.4133 | 3 | 2 | 27 | 53.65 |
CN1C2=C(Cl)C(Cl)=C1C1NC1C=C2 | Cn1c2c(Cl)c(Cl)c1C1NC1C=C2 | false | CC1C(C)C2C(C)C1CCC1CC12 | C1=CC2NC2c2ccc1[nH]2 | 215.083 | 54.1317 | 2.3716 | 2 | 1 | 21 | 26.87 |
COC12CS(=O)(=O)C1(C)OC=CO2 | COC12CS(=O)(=O)C1(C)OC=CO2 | true | CCC12CCCCC1(C)C(C)(C)C2 | O=S1(=O)CC2OC=COC21 | 206.219 | 43.2418 | -0.0083 | 5 | 0 | 23 | 61.83 |
CC(C)C(C(C)O)C1=CSN=C1C | Cc1nscc1C(C(C)C)C(C)O | false | CC(C)C(C(C)C)C1CCCC1C | c1cnsc1 | 199.319 | 56.1108 | 2.57192 | 3 | 1 | 30 | 33.12 |
CN=C1NOCCC(=C)S(=O)(=O)N1 | C=C1CCONC(=NC)NS1(=O)=O | false | CCC1CCCCC(C)C(C)(C)C1 | C=C1CCONC(=N)NS1(=O)=O | 205.239 | 48.2592 | -0.6698 | 4 | 2 | 24 | 79.79 |
N=C1NC2C3OC1CNC3S2(=O)=O | N=C1NC2C3OC1CNC3S2(=O)=O | true | CC1CC2C3CC1CCC3C2(C)C | N=C1NC2C3OC1CNC3S2(=O)=O | 203.223 | 44.0219 | -1.99553 | 5 | 3 | 22 | 91.28 |
CN=CNCC(C)S(=O)(=O)N(C)N | CN=CNCC(C)S(=O)(=O)N(C)N | true | CCCCCC(C)C(C)(C)C(C)C | 208.287 | 52.7509 | -1.2421 | 4 | 2 | 29 | 87.79 | |
O=COC1C(C=O)C1C1=NN=CS1 | O=COC1C(C=O)C1c1nncs1 | false | CCCC1C(CC)C1C1CCCC1 | c1nnc(C2CC2)s1 | 198.203 | 43.141 | -0.008 | 6 | 0 | 19 | 69.15 |
CNN=CCS(=O)(=O)C1CNC1C | CNN=CCS(=O)(=O)C1CNC1C | true | CCCCCC(C)(C)C1CCC1C | C1CNC1 | 205.283 | 52.5912 | -1.0333 | 5 | 2 | 28 | 70.56 |
CCC1NCC=C1S(=O)(=O)C1CN1 | CCC1NCC=C1S(=O)(=O)C1CN1 | true | CCC1CCCC1C(C)(C)C1CC1 | O=S(=O)(C1=CCNC1)C1CN1 | 202.279 | 50.8752 | -0.4038 | 4 | 2 | 27 | 68.11 |
ClC1=CC(=N)N=CC=C1CNN=C | C=NNCc1ccnc(=N)cc1Cl | false | CCCCC1CCCC(C)CC1C | N=c1cccccn1 | 196.641 | 51.4904 | 0.91967 | 4 | 2 | 22 | 61.13 |
COCC1(CN1C(C)=N)S(O)(=O)=O | COCC1(S(=O)(=O)O)CN1C(C)=N | false | CCCC1(C(C)(C)C)CC1C(C)C | C1CN1 | 208.239 | 46.2623 | -0.47033 | 4 | 2 | 25 | 90.46 |
CCC=C(C#C)N1C(=N)SN=C1N | C#CC(=CCC)n1c(N)nsc1=N | false | CCCC(CC)C1C(C)CCC1C | N=c1[nH]cns1 | 194.263 | 53.7681 | 0.89037 | 5 | 2 | 23 | 67.69 |
CC12C3CN3N=C1CS(=O)(=O)C2O | CC12C(=NN3CC31)CS(=O)(=O)C2O | false | CC1C(C)(C)CC2CC3CC3C21C | O=S1(=O)CC2=NN3CC3C2C1 | 202.235 | 45.8296 | -1.2067 | 5 | 1 | 23 | 69.74 |
CCN=C1NC2=C(S1)C1C(O)C1O2 | CCN=c1[nH]c2c(s1)C1C(O)C1O2 | false | CCCC1CC2CC3C(C)C3C2C1 | N=c1[nH]c2c(s1)C1CC1O2 | 198.247 | 47.9375 | 0.2159 | 4 | 2 | 23 | 57.61 |
CCC1NS(=O)(=O)N(O)C1CC#N | CCC1NS(=O)(=O)N(O)C1CC#N | true | CCCC1C(CC)CC(C)(C)C1C | O=S1(=O)NCCN1 | 205.239 | 43.778 | -0.41352 | 4 | 2 | 24 | 93.43 |
CN1C2C(O)C3C=CC2S(=O)(=O)C13 | CN1C2C(O)C3C=CC2S(=O)(=O)C31 | false | CC1C2CCC3C1C(C)C2C3(C)C | O=S1(=O)C2C=CC3CC2NC31 | 201.247 | 46.6836 | -1.0296 | 4 | 1 | 24 | 57.61 |
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