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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CC=CCN2SN=C(O1)C2=N | C=C1CC=CCn2snc(c2=N)O1 | false | CC1CCCCC2CCC(C1)C2C | C=C1CC=CCn2snc(c2=N)O1 | 195.247 | 49.4837 | 1.27647 | 5 | 1 | 22 | 50.9 |
CCC1(O)COC1C1=NSC(N)=N1 | CCC1(O)COC1c1nsc(N)n1 | false | CCC1(C)CCC1C1CCC(C)C1 | c1nc(C2CCO2)ns1 | 201.251 | 48.2552 | 0.3327 | 6 | 2 | 24 | 81.26 |
CCS(=O)(=O)NN=CC#CC=NN | CCS(=O)(=O)NN=CC#CC=NN | true | CCCCCCCCC(C)(C)CC | 202.239 | 51.5439 | -1.1406 | 5 | 2 | 23 | 96.91 | |
OCC=C1NC(=S)NN(C=N)C1=C | C=C1C(=CCO)NC(=S)NN1C=N | false | CCCC1CC(C)CC(CC)C1C | C=C1NNC(=S)NC1=C | 198.251 | 53.8009 | -0.32193 | 3 | 4 | 23 | 71.38 |
CC1=C2C=CC=CCCN(S1)C2=O | Cc1sn2c(=O)c1C=CC=CCC2 | false | CC1CC2CCCCCCC1C2C | O=c1c2csn1CCC=CC=C2 | 193.271 | 56.107 | 2.19132 | 3 | 0 | 24 | 22 |
CCC1=C(CN2CC2C)SNC1=O | CCc1c(CN2CC2C)s[nH]c1=O | false | CCC1C(C)CCC1CC1CC1C | O=c1cc(CN2CC2)s[nH]1 | 198.291 | 54.1897 | 1.2029 | 3 | 1 | 27 | 35.87 |
CC12NC1C1CC11ONC(=S)NC21 | CC12NC1C1CC13ONC(=S)NC23 | false | CC1CCC23CC2C2CC2(C)C3C1 | S=C1NOC23CC2C2NC2C3N1 | 197.263 | 49.9091 | -0.7329 | 3 | 3 | 24 | 55.23 |
O=S1(=O)C=NN=C1C=CC1CCO1 | O=S1(=O)C=NN=C1C=CC1CCO1 | true | CC1(C)CCCC1CCC1CCC1 | O=S1(=O)C=NN=C1C=CC1CCO1 | 200.219 | 48.3438 | 0.1017 | 5 | 0 | 21 | 68.09 |
NN1SC(=O)C2=C1C(O)(C=C)C=C2 | C=CC1(O)C=Cc2c1n(N)sc2=O | false | CCC1(C)CCC2C(C)CC(C)C21 | O=c1s[nH]c2c1C=CC2 | 196.231 | 51.8572 | 0.024 | 5 | 2 | 21 | 68.25 |
CC(CO)S(=O)(=O)N(C)OCC#C | C#CCON(C)S(=O)(=O)C(C)CO | false | CCCCC(C)C(C)(C)C(C)CC | 207.251 | 48.0156 | -0.8064 | 4 | 1 | 26 | 66.84 | |
CC1C(C)S(=O)(=O)C2(CO2)C1C#C | C#CC1C(C)C(C)S(=O)(=O)C12CO2 | false | CCC1C(C)C(C)C(C)(C)C12CC2 | O=S1(=O)CCCC12CO2 | 200.259 | 48.5518 | 0.4153 | 3 | 0 | 25 | 46.67 |
COC1(CNC1)S(=O)(=O)CC(N)=N | COC1(S(=O)(=O)CC(=N)N)CNC1 | false | CCC1(C(C)(C)CC(C)C)CCC1 | C1CNC1 | 207.255 | 48.3106 | -1.71693 | 5 | 3 | 26 | 105.27 |
CN=C1N=C2N(OCC2=O)C=C1Cl | CN=c1nc2n(cc1Cl)OCC2=O | false | CCC1CC2C(C)CCC2CC1C | N=c1ccn2c(n1)C(=O)CO2 | 199.597 | 44.5015 | -0.3081 | 5 | 0 | 19 | 56.48 |
CCCC1=CC(=O)N2C=C(N)SN12 | CCCc1cc(=O)n2cc(N)sn12 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1ccn2sccn12 | 197.263 | 53.4004 | 0.9952 | 5 | 1 | 24 | 51.91 |
ClC1=C2C3OC3CN(C=O)N2C=C1 | O=CN1CC2OC2c2c(Cl)ccn21 | false | CCC1CC2CC2C2C(C)CCC12 | c1cc2n(c1)NCC1OC21 | 198.609 | 46.204 | 0.6894 | 3 | 0 | 20 | 37.77 |
CC(C)C1=C(ONC=O)OC=C1Cl | CC(C)c1c(Cl)coc1ONC=O | false | CCCCC1CCC(C)C1C(C)C | c1ccoc1 | 203.625 | 47.6347 | 2.0962 | 3 | 1 | 23 | 51.47 |
CCC1=CSC(ON2C=CC=N2)=N1 | CCc1csc(On2cccn2)n1 | false | CCC1CCC(CC2CCCC2)C1 | c1cnn(Oc2nccs2)c1 | 195.247 | 49.745 | 1.7441 | 5 | 0 | 22 | 39.94 |
CC12CC(CO)C1(C)ONC(=S)N2 | CC12CC(CO)C1(C)ONC(=S)N2 | true | CCC1CC2(C)CC(C)CCC12C | S=C1NOC2CCC2N1 | 202.279 | 51.9572 | -0.0747 | 3 | 3 | 27 | 53.52 |
CN1C=C(C)CS(=O)(=O)CCC1=N | CC1=CN(C)C(=N)CCS(=O)(=O)C1 | false | CC1CC(C)C(C)CCC(C)(C)C1 | N=C1CCS(=O)(=O)CC=CN1 | 202.279 | 52.5175 | 0.61777 | 3 | 1 | 27 | 61.23 |
CC1C2N1NC(=S)NNC2=CC#N | CC1C2C(=CC#N)NNC(=S)NN12 | false | CCCC1CCC(C)CC2C(C)C12 | C=C1NNC(=S)NN2CC12 | 195.251 | 50.7901 | -0.63612 | 4 | 3 | 22 | 62.89 |
CC(C1CC1)N1N=CC=C(Cl)C1=N | CC(C1CC1)n1nccc(Cl)c1=N | false | CC1CCCC(C(C)C2CC2)C1C | N=c1cccnn1CC1CC1 | 197.669 | 50.5267 | 1.98697 | 3 | 1 | 25 | 41.67 |
CC1NN(C=C(C)C1=C)S(N)(=O)=O | C=C1C(C)=CN(S(N)(=O)=O)NC1C | false | CC1CC(C(C)(C)C)CC(C)C1C | C=C1C=CNNC1 | 203.267 | 50.4409 | -0.1414 | 3 | 2 | 26 | 75.43 |
CCC(C)(CC1=NC(=N)NS1)OC | CCC(C)(Cc1nc(=N)[nH]s1)OC | false | CCC(C)(CC)CC1CCC(C)C1 | N=c1ncs[nH]1 | 201.295 | 51.7284 | 1.30827 | 4 | 2 | 28 | 61.76 |
CC1C2C3COC(CO3)S(=O)(=O)N12 | CC1C2C3COC(CO3)S(=O)(=O)N12 | true | CC1C2C3CCC(CC3)C(C)(C)C12 | O=S1(=O)C2COC(CO2)C2CN21 | 205.235 | 43.4888 | -0.856 | 4 | 0 | 24 | 55.61 |
NN=CC1=CC(C2CC2)S(=O)(=O)N1 | NN=CC1=CC(C2CC2)S(=O)(=O)N1 | true | CCCC1CC(C2CC2)C(C)(C)C1 | O=S1(=O)NC=CC1C1CC1 | 201.251 | 49.3299 | -0.4736 | 4 | 2 | 24 | 84.55 |
S=C1NCC#CCC2CC(C2)CN1 | S=C1NCC#CCC2CC(CN1)C2 | false | CC1CCCCCC2CC(CC1)C2 | S=C1NCC#CCC2CC(CN1)C2 | 194.303 | 57.2104 | 0.8838 | 1 | 2 | 27 | 24.06 |
CCN1NS(=O)(=O)CN=C1C1CC1 | CCN1NS(=O)(=O)CN=C1C1CC1 | true | CCC1CC(C)(C)CCC1C1CC1 | O=S1(=O)CN=C(C2CC2)NN1 | 203.267 | 49.4615 | -0.0777 | 4 | 1 | 26 | 61.77 |
NC1=NC=C(C#N)N1C1=NC=CS1 | N#Cc1cnc(N)n1-c1nccs1 | false | CCC1CCC(C)C1C1CCCC1 | c1cn(-c2nccs2)cn1 | 191.219 | 48.3634 | 0.78268 | 6 | 1 | 18 | 80.52 |
OC1CCC1S(=O)(=O)C1=CCCO1 | O=S(=O)(C1=CCCO1)C1CCC1O | false | CC1CCC1C(C)(C)C1CCCC1 | O=S(=O)(C1=CCCO1)C1CCC1 | 204.247 | 46.6006 | 0.1862 | 4 | 1 | 25 | 63.6 |
CNC1=NC(=C(S1)C#CC)[N+]([O-])=O | CC#Cc1sc(NC)nc1[N+](=O)[O-] | false | CCCC1CC(CC)CC1C(C)C | c1cscn1 | 197.219 | 50.8671 | 1.4644 | 5 | 1 | 20 | 68.06 |
CC1(C)C(=O)NC2=C1OC(S2)=NO | CC1(C)C(=O)Nc2sc(=NO)oc21 | false | CCC1CC2CC(C)C(C)(C)C2C1 | N=c1oc2c(s1)NC(=O)C2 | 200.219 | 45.5902 | 0.8607 | 5 | 2 | 21 | 74.83 |
CN1C2C1C1=C(SN=C1NO)C2=C | C=C1c2snc(NO)c2C2C1N2C | false | CCC1CCC2C(C)C3C(C)C3C12 | C=C1c2sncc2C2NC12 | 195.247 | 50.8492 | 1.3261 | 5 | 2 | 22 | 48.16 |
CC1C2N1C(N)=C(CC=O)S2(=O)=O | CC1C2N1C(N)=C(CC=O)S2(=O)=O | true | CCCC1C(C)C2C(C)C2C1(C)C | O=S1(=O)C=CN2CC21 | 202.235 | 45.9032 | -0.8382 | 5 | 1 | 23 | 80.24 |
CC12CNC1(C)CN(C2)C(=S)NN | CC12CNC1(C)CN(C(=S)NN)C2 | false | CCC(C)C1CC2(C)CCC2(C)C1 | C1NCC2NCC12 | 200.311 | 56.0088 | -0.5816 | 3 | 3 | 29 | 53.32 |
CCONC1=C(C)C(O)=CC=C1Cl | CCONc1c(Cl)ccc(O)c1C | false | CCCCC1C(C)CCC(C)C1C | c1ccccc1 | 201.653 | 53.1025 | 2.71742 | 3 | 2 | 25 | 41.49 |
CN1CCCN1C(=S)N1CC(=O)C1 | CN1CCCN1C(=S)N1CC(=O)C1 | true | CC1CC(C(C)C2CCCC2C)C1 | O=C1CN(C(=S)N2CCCN2)C1 | 199.279 | 53.131 | -0.2915 | 3 | 0 | 26 | 26.79 |
NC(=S)N(OCCC1(O)CC1)C=N | N=CN(OCCC1(O)CC1)C(N)=S | false | CCC(CCCC1(C)CC1)C(C)C | C1CC1 | 203.267 | 52.1609 | -0.01433 | 4 | 3 | 26 | 82.57 |
CC1CC2C1CN1CC21S(N)(=O)=O | CC1CC2C1CN1CC21S(N)(=O)=O | true | CC1CC2C1CC1CC12C(C)(C)C | C1CC2C1CN1CC21 | 202.279 | 48.1722 | -0.4274 | 3 | 1 | 27 | 63.17 |
OC1(CNN=C2C=CSN2C1)C=C | C=CC1(O)CNN=C2C=CSN2C1 | false | CCC1(C)CCCC2CCCC2C1 | C1=CC2=NNCCCN2S1 | 197.263 | 54.0215 | 0.2977 | 5 | 2 | 24 | 47.86 |
OC1(CC=CS1(=O)=O)C(=O)C1CN1 | O=C(C1CN1)C1(O)CC=CS1(=O)=O | false | CC(C1CC1)C1(C)CCCC1(C)C | O=C(C1CN1)C1CC=CS1(=O)=O | 203.219 | 44.4243 | -1.4519 | 5 | 2 | 22 | 93.38 |
CS(=O)(=O)CN=C(N)C(=N)N1CC1 | CS(=O)(=O)CN=C(N)C(=N)N1CC1 | true | CC(CCC(C)(C)C)C(C)C1CC1 | C1CN1 | 204.255 | 50.6329 | -1.36143 | 4 | 2 | 25 | 99.38 |
CC(=N)N1N=C2OS(=O)(=O)C2=C1C | CC(=N)n1nc2c(c1C)S(=O)(=O)O2 | false | CC(C)C1CC2CC(C)(C)C2C1C | O=S1(=O)Oc2n[nH]cc21 | 201.207 | 43.5765 | 0.11789 | 6 | 1 | 20 | 85.04 |
NC1=CSC2=NC3(COC3)C=NN12 | NC1=CSC2=NC3(C=NN12)COC3 | false | CC1CCC2CC3(CCC3)CCC12 | C1=CN2N=CC3(COC3)N=C2S1 | 196.235 | 51.1774 | -0.0828 | 6 | 1 | 21 | 63.21 |
CC1(CN1)C(C=NO)C1=NC=NS1 | CC1(C(C=NO)c2ncns2)CN1 | false | CCCC(C1CCCC1)C1(C)CC1 | c1nsc(CC2CN2)n1 | 198.251 | 49.3362 | 0.4436 | 6 | 2 | 23 | 80.31 |
CN1NC2C3CCS(=O)(=O)C23N=C1 | CN1C=NC23C(CCS2(=O)=O)C3N1 | false | CC1CCC23C(CCC2(C)C)C3C1 | O=S1(=O)CCC2C3NNC=NC231 | 201.251 | 47.8035 | -1.0221 | 5 | 1 | 24 | 61.77 |
CC(O)=C1C(C)=C(O)C=CS1(=O)=O | CC(O)=C1C(C)=C(O)C=CS1(=O)=O | true | CC(C)C1C(C)C(C)CCC1(C)C | C=C1C=CC=CS1(=O)=O | 202.231 | 48.7174 | 1.55 | 4 | 2 | 23 | 74.6 |
OCC1CON=C1NS(=O)(=O)C=C | C=CS(=O)(=O)NC1=NOCC1CO | false | CCC1CCCC1CC(C)(C)CC | C1=NOCC1 | 206.223 | 46.2153 | -0.9985 | 5 | 2 | 23 | 87.99 |
OC1C2NC2C=C2C1=CNS2(=O)=O | O=S1(=O)NC=C2C1=CC1NC1C2O | false | CC1C2CC2CC2C1CCC2(C)C | O=S1(=O)NC=C2CC3NC3C=C21 | 200.219 | 44.94 | -1.5979 | 4 | 3 | 21 | 88.34 |
NC(=N)C1C(O)C1C1=CC(Cl)=CO1 | N=C(N)C1C(O)C1c1cc(Cl)co1 | false | CC1CCC(C2C(C)C2C(C)C)C1 | c1coc(C2CC2)c1 | 200.625 | 47.8699 | 0.94327 | 3 | 3 | 22 | 83.24 |
CN1N=CC=C(C)OC(=C)S1(=O)=O | C=C1OC(C)=CC=NN(C)S1(=O)=O | false | CC1CCCC(C)C(C)(C)C(C)C1 | C=C1OC=CC=NNS1(=O)=O | 202.235 | 49.1568 | 0.639 | 4 | 0 | 23 | 58.97 |
CC1NC(=S)NNC2(CC12C)C#C | C#CC12CC1(C)C(C)NC(=S)NN2 | false | CCC12CCC(C)CC(C)C1(C)C2 | S=C1NCC2CC2NN1 | 195.291 | 55.7551 | 0.1392 | 2 | 3 | 26 | 36.09 |
CNC1(CNS(=O)(=O)CC1=O)C=O | CNC1(C=O)CNS(=O)(=O)CC1=O | false | CCC1(CC)CCC(C)(C)CC1C | O=C1CCNS(=O)(=O)C1 | 206.223 | 44.6512 | -2.3544 | 5 | 2 | 23 | 92.34 |
CN(C)C1=C(CC=O)SN(C)C1=O | CN(C)c1c(CC=O)sn(C)c1=O | false | CCCC1CC(C)C(C)C1C(C)C | O=c1ccs[nH]1 | 200.263 | 53.655 | 0.2542 | 5 | 0 | 25 | 42.31 |
CN(C)C(=CS(C)(=O)=O)C(C)(C)C | CN(C)C(=CS(C)(=O)=O)C(C)(C)C | true | CC(C)C(CC(C)(C)C)C(C)(C)C | 205.323 | 56.0688 | 1.4801 | 3 | 0 | 32 | 37.38 | |
CNC1(C)C2CC2C2=C1C(N)=CS2 | CNC1(C)c2c(N)csc2C2CC21 | false | CCC1(C)C2CC2C2CCC(C)C21 | c1cc2c(s1)C1CC1C2 | 194.303 | 55.9911 | 1.882 | 3 | 2 | 27 | 38.05 |
C=CC1N=C2COC(=C)N2S1(=O)=O | C=CC1N=C2COC(=C)N2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | C=C1OCC2=NCS(=O)(=O)N12 | 200.219 | 47.2708 | 0.0438 | 4 | 0 | 21 | 58.97 |
CC12CC1C1C=CS(=O)(=O)N1C2=O | CC12CC1C1C=CS(=O)(=O)N1C2=O | true | CC1C2C(CCC2(C)C)C2CC12C | O=C1C2CC2C2C=CS(=O)(=O)N12 | 199.231 | 44.9078 | 0.0805 | 3 | 0 | 22 | 54.45 |
C(CC1=CC=CO1)OC1=NN=CS1 | c1coc(CCOc2nncs2)c1 | false | C1CCC(CCCC2CCCC2)C1 | c1coc(CCOc2nncs2)c1 | 196.231 | 47.816 | 1.7526 | 5 | 0 | 21 | 48.15 |
O=CC12C3NC4CN(C14)C3S2(=O)=O | O=CC12C3NC4CN(C41)C3S2(=O)=O | false | CCC12C3CC4CC(C3C1(C)C)C42 | O=S1(=O)C2C3NC4CN(C42)C31 | 200.219 | 42.7085 | -2.2832 | 5 | 1 | 21 | 66.48 |
CC1OC2C1CC(C)C1=NSN=C21 | CC1CC2C(C)OC2c2nsnc21 | false | CC1CC2C(C)CC2C2CCCC12 | C1CC2COC2c2nsnc21 | 196.275 | 49.719 | 2.1213 | 4 | 0 | 25 | 35.01 |
NCC=C1CC=C2OS(=O)(=O)OC12 | NCC=C1CC=C2OS(=O)(=O)OC12 | true | CCCC1CCC2CC(C)(C)CC12 | C=C1CC=C2OS(=O)(=O)OC12 | 203.219 | 44.7152 | -0.1807 | 5 | 1 | 22 | 78.62 |
OC1=C2N3CC3COC=CC2=CS1 | Oc1scc2c1N1CC1COC=C2 | false | CC1CCC2CCCCC3CC3C12 | C1=Cc2cscc2N2CC2CO1 | 195.243 | 52.1038 | 1.6432 | 4 | 1 | 22 | 32.47 |
CC(C)(C#C)C(N)C=CS(O)(=O)=O | C#CC(C)(C)C(N)C=CS(=O)(=O)O | false | CCC(C)(C)C(C)CCC(C)(C)C | 203.263 | 51.278 | 0.3746 | 3 | 2 | 26 | 80.39 | |
CC12C3CN1C(CC3)C1=NSC=C21 | CC12c3csnc3C3CCC1CN32 | false | CC12C3CCC(C4CCCC41)C2C3 | c1snc2c1C1C3CCC2N1C3 | 192.287 | 51.637 | 2.1386 | 3 | 0 | 25 | 16.13 |
CCC=CC(=C)OC1=NNC=C1Cl | C=C(C=CCC)Oc1n[nH]cc1Cl | false | CCCCC(C)CC1CCCC1C | c1cn[nH]c1 | 198.653 | 52.7967 | 2.9218 | 2 | 1 | 24 | 37.91 |
CC=NN=C1SN(O)C(=N1)C#CC | CC#Cc1nc(=NN=CC)sn1O | false | CCCCC1CC(C)C(CCC)C1 | N=c1nc[nH]s1 | 196.235 | 49.5695 | 0.4597 | 6 | 1 | 21 | 62.77 |
CON=CC1=NC=NC(OC)=C1Cl | CON=Cc1ncnc(OC)c1Cl | false | CCCCC1CCCC(CC)C1C | c1cncnc1 | 201.613 | 48.197 | 1.1189 | 5 | 0 | 21 | 56.6 |
CCN=C1SC=C(C(C)C=O)N1O | CCN=c1scc(C(C)C=O)n1O | false | CCCC1CCC(C(C)CC)C1C | N=c1[nH]ccs1 | 200.263 | 50.0765 | 1.0099 | 5 | 1 | 25 | 54.59 |
ClC1=C(NN=C1C1COC1=O)C=C | C=Cc1[nH]nc(C2COC2=O)c1Cl | false | CCC1CCC(C2CCC2C)C1C | O=C1OCC1c1cc[nH]n1 | 198.609 | 47.3887 | 1.3465 | 3 | 1 | 20 | 54.98 |
CN1C(=S)NN=CC(=C)C1(C)CO | C=C1C=NNC(=S)N(C)C1(C)CO | false | CCC1(C)C(C)CCCC(C)C1C | C=C1C=NNC(=S)NC1 | 199.279 | 56.6195 | 0.0993 | 3 | 2 | 26 | 47.86 |
NC1=C(OC2CC2)C2=C(CCN2)S1 | Nc1sc2c(c1OC1CC1)NCC2 | false | CC1CC2CCCC2C1CC1CC1 | c1sc2c(c1OC1CC1)NCC2 | 196.275 | 54.5751 | 1.8395 | 4 | 2 | 25 | 47.28 |
NC1CC=CC2OS(=O)(=O)CC12N | NC1CC=CC2OS(=O)(=O)CC12N | true | CC1CCCC2CC(C)(C)CC12C | O=S1(=O)CC2CCC=CC2O1 | 204.251 | 47.3106 | -1.3003 | 5 | 2 | 25 | 95.41 |
CNCC1(CC1)S(=O)(=O)CC(C)C | CNCC1(S(=O)(=O)CC(C)C)CC1 | false | CCCC1(C(C)(C)CC(C)C)CC1 | C1CC1 | 205.323 | 54.5165 | 0.8092 | 3 | 1 | 32 | 46.17 |
CC1C2(C)CS(=O)(=O)C1(CC#C)N2 | C#CCC12NC(C)(CS1(=O)=O)C2C | false | CCCC12CC(C)(CC1(C)C)C2C | O=S1(=O)CC2CC1N2 | 199.275 | 50.6725 | 0.1324 | 3 | 1 | 26 | 46.17 |
NCC1CCCCC1NS(N)(=O)=O | NCC1CCCCC1NS(N)(=O)=O | true | CCC1CCCCC1CC(C)(C)C | C1CCCCC1 | 207.299 | 51.0433 | -0.703 | 3 | 3 | 30 | 98.21 |
CCC12CC1N(C)NC(=S)N2NC | CCC12CC1N(C)NC(=S)N2NC | true | CCC1C(C)CC(C)C2CC12CC | S=C1NNC2CC2N1 | 200.311 | 55.8224 | 0.0788 | 3 | 2 | 29 | 30.54 |
O=S1(=O)CCC=C2CN=CNC2=C1 | O=S1(=O)C=C2NC=NCC2=CCC1 | false | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)C=C2NC=NCC2=CCC1 | 198.247 | 51.0645 | 0.2042 | 4 | 1 | 23 | 58.53 |
CCN(CCS(N)(=O)=O)C(C)CN | CCN(CCS(N)(=O)=O)C(C)CN | true | CCC(C)C(CC)CCC(C)(C)C | 209.315 | 53.7376 | -1.056 | 4 | 2 | 32 | 89.42 | |
CS(=O)(=O)CC1CCC(O1)C1CN1 | CS(=O)(=O)CC1CCC(C2CN2)O1 | false | CC(C)(C)CC1CCC(C2CC2)C1 | C1COC(C2CN2)C1 | 205.279 | 49.3965 | -0.4496 | 4 | 1 | 28 | 65.31 |
CC=CC1=C(CNC(C)=N)SN=C1 | CC=Cc1cnsc1CNC(C)=N | false | CCCC1CCCC1CCC(C)C | c1cnsc1 | 195.291 | 57.0624 | 2.26297 | 3 | 2 | 26 | 48.77 |
CCC1=CC(=C)OC1S(=O)(=O)C#N | C=C1C=C(CC)C(S(=O)(=O)C#N)O1 | false | CCC1CC(C)CC1C(C)(C)CC | C=C1C=CCO1 | 199.231 | 46.9198 | 1.08868 | 4 | 0 | 22 | 67.16 |
CC=CC1NC(=S)NC=CC11CO1 | CC=CC1NC(=S)NC=CC12CO2 | false | CCCC1CC(C)CCCC12CC2 | S=C1NC=CC2(CN1)CO2 | 196.275 | 55.2944 | 0.6915 | 2 | 2 | 25 | 36.59 |
CC12CC3OC1(CC3S2(=O)=O)C=O | CC12CC3OC1(C=O)CC3S2(=O)=O | false | CCC12CC3CC1(C)C(C)(C)C3C2 | O=S1(=O)C2CC3OC2CC31 | 202.231 | 44.0148 | -0.3276 | 4 | 0 | 23 | 60.44 |
NCC(C(CO)C#C)C1=NSN=N1 | C#CC(CO)C(CN)c1nnsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1nnsn1 | 198.251 | 48.9082 | -0.7829 | 6 | 2 | 23 | 84.92 |
COC(C)C1=CSN2OC(=O)N=C12 | COC(C)c1csn2oc(=O)nc12 | false | CCC(C)C1CCC2CC(C)CC21 | O=c1nc2ccsn2o1 | 200.219 | 47.029 | 1.0564 | 6 | 0 | 21 | 56.74 |
CC1=C(C2CN2)C(O)C2=NSN=C12 | CC1=C(C2CN2)C(O)c2nsnc21 | false | CC1C2CCCC2C(C)C1C1CC1 | C1=C(C2CN2)Cc2nsnc21 | 195.247 | 49.2535 | 0.3304 | 5 | 2 | 22 | 67.95 |
C=CNC(=S)N1C2CCC3(CO3)C12 | C=CNC(=S)N1C2CCC3(CO3)C21 | false | CCCC(C)C1C2CCC3(CC3)C21 | C1CC2(CO2)C2NC12 | 196.275 | 53.2627 | 0.62 | 2 | 1 | 25 | 27.57 |
CN1C2C3=CNN=C3C2(C)NC1=S | CN1C(=S)NC2(C)c3n[nH]cc3C12 | false | CC1CC2(C)C3CCCC3C2C1C | S=C1NC2c3c[nH]nc3C2N1 | 194.263 | 52.1774 | 0.4995 | 2 | 2 | 23 | 43.95 |
CC(=O)NC1=CCC2CC1S2(=O)=O | CC(=O)NC1=CCC2CC1S2(=O)=O | true | CC(C)CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 201.247 | 47.6295 | -0.0342 | 3 | 1 | 24 | 63.24 |
CC(=O)C1=CC(C#N)C2=C1C=NS2 | CC(=O)C1=CC(C#N)c2sncc21 | false | CCC1CC(C(C)C)C2CCCC12 | C1=Cc2cnsc2C1 | 190.227 | 49.126 | 1.73628 | 4 | 0 | 19 | 53.75 |
OCC1=C2N=CC(=C)C(=C)C2=CS1 | C=c1cnc2c(CO)scc2c1=C | false | CCC1CCC2C(C)C(C)CCC12 | C=c1cnc2cscc2c1=C | 191.255 | 55.8368 | 0.6092 | 3 | 1 | 22 | 33.12 |
CN1C2C=C(C=C2CNC1=S)C#N | CN1C(=S)NCC2=CC(C#N)=CC21 | false | CCC1CC2CCC(C)C(C)C2C1 | S=C1NCC2=CC=CC2N1 | 191.259 | 53.9307 | 0.56488 | 2 | 1 | 22 | 39.06 |
NS(=O)(=O)C1CNC11CCON=C1 | NS(=O)(=O)C1CNC12C=NOCC2 | false | CC(C)(C)C1CCC12CCCCC2 | C1=NOCCC12CCN2 | 205.239 | 46.6899 | -1.6084 | 5 | 2 | 24 | 93.78 |
CN1C(C#N)C2=CSC(C3CC3)=C12 | CN1c2c(csc2C2CC2)C1C#N | false | CCC1C(C)C2C(C3CC3)CCC12 | c1sc(C2CC2)c2c1CN2 | 190.271 | 53.051 | 2.63998 | 3 | 0 | 23 | 27.03 |
CC1C(N(C)C2=C1C=CS2)C(N)=N | CC1c2ccsc2N(C)C1C(=N)N | false | CC(C)C1C(C)C2CCCC2C1C | c1cc2c(s1)NCC2 | 195.291 | 56.8391 | 1.60597 | 3 | 2 | 26 | 53.11 |
CC#CC1=CSC2=C1NC(=O)OC2 | CC#Cc1csc2c1NC(=O)OC2 | false | CCCC1CCC2CCC(C)CC12 | O=C1Nc2ccsc2CO1 | 193.227 | 50.6787 | 2.1816 | 3 | 1 | 20 | 38.33 |
C=C1CC2=C(C1)S(=O)(=O)C=CCN2 | C=C1CC2=C(C1)S(=O)(=O)C=CCN2 | true | CC1CC2CCCCC(C)(C)C2C1 | C=C1CC2=C(C1)S(=O)(=O)C=CCN2 | 197.259 | 51.4625 | 1.0797 | 3 | 1 | 24 | 46.17 |
CCOC(OC)C1=C(N)C=C(C)S1 | CCOC(OC)c1sc(C)cc1N | false | CCCC(CC)C1CC(C)CC1C | c1ccsc1 | 201.291 | 54.8444 | 2.32022 | 4 | 1 | 28 | 44.48 |
NCC(NC(N)=S)C12CC(N1)C=C2 | NCC(NC(N)=S)C12C=CC(C1)N2 | false | CCC(CC(C)C)C12CCC(C1)C2 | C1=CC2CC1N2 | 198.295 | 56.1752 | -1.1826 | 3 | 4 | 27 | 76.1 |
CC(C)C(=NO)S(=O)(=O)C(C)=CN | CC(=CN)S(=O)(=O)C(=NO)C(C)C | false | CCC(C)C(C)(C)C(CC)C(C)C | 206.267 | 50.9237 | 0.6649 | 5 | 2 | 27 | 92.75 |
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