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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=CCC(CN)=CNC(N)=S | COC=CCC(=CNC(N)=S)CN | false | CCCCCC(CC)CCC(C)C | 201.295 | 57.8245 | 0.2124 | 3 | 3 | 28 | 73.3 | |
CC1=NC(N)=C(Cl)C2=C1N=CC2=C | C=C1C=Nc2c(C)nc(N)c(Cl)c21 | false | CC1CC(C)C2CCC(C)C2C1C | C=C1C=Nc2cnccc21 | 193.637 | 55.5824 | 2.35472 | 3 | 1 | 21 | 51.27 |
O=CC12CC3NCC3C1OS2(=O)=O | O=CC12CC3NCC3C1OS2(=O)=O | true | CCC12CC3CCC3C1CC2(C)C | O=S1(=O)OC2C3CNC3CC21 | 203.219 | 42.4855 | -1.3556 | 5 | 1 | 22 | 72.47 |
ON=C1ONS(=O)(=O)C(=C)C2CC12 | C=C1C2CC2C(=NO)ONS1(=O)=O | false | CCC1CCC(C)(C)C(C)C2CC12 | C=C1C2CC2C(=N)ONS1(=O)=O | 204.207 | 43.099 | -0.2115 | 5 | 2 | 21 | 87.99 |
NC(=N)C1NC(=S)NC11CC1C#N | N#CC1CC12NC(=S)NC2C(=N)N | false | CCC1CC12CC(C)CC2C(C)C | S=C1NCC2(CC2)N1 | 195.251 | 51.0225 | -0.94905 | 3 | 4 | 22 | 97.72 |
NC1C2CC3CN3C2C2=C1N=CS2 | NC1c2ncsc2C2C1CC1CN12 | false | CC1C2CCCC2C2C3CC3CC12 | c1nc2c(s1)C1C(C2)CC2CN21 | 193.275 | 50.3844 | 0.9017 | 4 | 1 | 24 | 41.92 |
CC1C2(C)CC(CN2)C(=O)S1(=O)=O | CC1C2(C)CC(CN2)C(=O)S1(=O)=O | true | CC1C2CCC(C)(C2)C(C)C1(C)C | O=C1C2CNC(C2)CS1(=O)=O | 203.263 | 47.9035 | -0.3019 | 4 | 1 | 26 | 63.24 |
CC1CC2=NC(=N)SN2CCCO1 | CC1Cc2nc(=N)sn2CCCO1 | false | CC1CCCCC2CC(C)CC2C1 | N=c1nc2n(s1)CCCOCC2 | 199.279 | 49.6937 | 0.77537 | 5 | 1 | 26 | 50.9 |
CC1(N)CC1OCC(=C)NC(N)=S | C=C(COC1CC1(C)N)NC(N)=S | false | CC(C)CC(C)CCC1CC1(C)C | C1CC1 | 201.295 | 56.0105 | -0.1604 | 3 | 3 | 28 | 73.3 |
CC(=N)NC1=C(CO)CCS1(=O)=O | CC(=N)NC1=C(CO)CCS1(=O)=O | true | CCC1CCC(C)(C)C1CC(C)C | O=S1(=O)C=CCC1 | 204.251 | 49.052 | -0.40443 | 4 | 3 | 25 | 90.25 |
CC(O)C1=C(C)C(=NS1(=O)=O)C#C | C#CC1=NS(=O)(=O)C(C(C)O)=C1C | false | CCC1CC(C)(C)C(C(C)C)C1C | O=S1(=O)C=CC=N1 | 199.231 | 49.5686 | 0.0588 | 3 | 1 | 22 | 66.73 |
C=COCCC1NC(=S)NC2CC12 | C=COCCC1NC(=S)NC2CC12 | true | CCCCCC1CC(C)CC2CC12 | S=C1NCC2CC2N1 | 198.291 | 55.3184 | 0.7714 | 2 | 2 | 27 | 33.29 |
CC#CC1=C(SC(C)=N1)C(=O)C=C | C=CC(=O)c1sc(C)nc1C#CC | false | CCCC1CC(C)CC1C(C)CC | c1cscn1 | 191.255 | 53.9305 | 2.19162 | 3 | 0 | 22 | 29.96 |
CNCCN(C(CN)C#C)C(N)=S | C#CC(CN)N(CCNC)C(N)=S | false | CCCCC(C(C)C)C(CC)CC | 200.311 | 59.0935 | -1.2881 | 3 | 3 | 29 | 67.31 | |
NNC(=S)NC(=O)C1CC2CC2N1 | NNC(=S)NC(=O)C1CC2CC2N1 | true | CCC(C)CC(C)C1CC2CC2C1 | C1CC2CC2N1 | 200.267 | 51.4995 | -1.3988 | 4 | 4 | 25 | 79.18 |
CCC(COC)C1=CSC=C1CN | CCC(COC)c1cscc1CN | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 199.319 | 57.1184 | 2.3468 | 3 | 1 | 30 | 35.25 |
CN1C=C(SC1=NC=N)C(=C)CO | C=C(CO)c1cn(C)c(=NC=N)s1 | false | CCCC1CC(C(C)CC)CC1C | N=c1[nH]ccs1 | 197.263 | 53.7565 | 0.59987 | 4 | 2 | 24 | 61.37 |
CN(C)CC(O)(C=C)C1=NSN=C1 | C=CC(O)(CN(C)C)c1cnsn1 | false | CCC(C)(CC(C)C)C1CCCC1 | c1cnsn1 | 199.279 | 52.5568 | 0.4733 | 5 | 1 | 26 | 49.25 |
CC1(N)C2C(CCC12O)NC(N)=S | CC1(N)C2C(NC(N)=S)CCC21O | false | CC(C)CC1CCC2(C)C1C2(C)C | C1CC2CC2C1 | 201.295 | 53.9753 | -0.9397 | 3 | 4 | 28 | 84.3 |
ON=C1CC(=O)C2=C(CN1)C=CS2 | O=C1CC(=NO)NCc2ccsc21 | false | CCC1CCC2CCCC2C(C)C1 | N=C1CC(=O)c2sccc2CN1 | 196.231 | 49.3277 | 1.2118 | 4 | 2 | 21 | 61.69 |
CN=C1NC(C=C(CO)C=O)=NS1 | CN=c1[nH]c(C=C(C=O)CO)ns1 | false | CCC(CC)CC1CCC(CC)C1 | N=c1[nH]cns1 | 199.235 | 49.0785 | -0.4237 | 5 | 2 | 22 | 78.34 |
S=C1NC2(CC2)C2CCC3(CC3)N12 | S=C1NC2(CC2)C2CCC3(CC3)N12 | true | CC1CC2(CC2)C2CCC3(CC3)C12 | S=C1NC2(CC2)C2CCC3(CC3)N12 | 194.303 | 54.5247 | 1.4041 | 1 | 1 | 27 | 15.27 |
C=CC1CC2=C(C1=O)C(=CS2)C#N | C=CC1Cc2scc(C#N)c2C1=O | false | CCC1CC2CCC(CC)C2C1C | O=C1CCc2sccc21 | 189.239 | 50.7555 | 2.16078 | 3 | 0 | 20 | 40.86 |
OC1(CC1)C1CN1N=C1SC=CS1 | OC1(C2CN2N=c2sccs2)CC1 | false | CC1(C2CC2CC2CCCC2)CC1 | c1csc(=NN2CC2C2CC2)s1 | 214.315 | 52.4368 | 0.8344 | 5 | 1 | 23 | 35.6 |
NC(=S)N1CC1C1=CNC(O)=C1Cl | NC(=S)N1CC1c1c[nH]c(O)c1Cl | false | CC(C)C1CC1C1CCC(C)C1C | c1cc(C2CN2)c[nH]1 | 217.681 | 53.6999 | 0.974 | 2 | 3 | 21 | 65.05 |
CC1=NC2=C(S1)C(=N)NC(=O)CN2 | Cc1nc2c(s1)C(=N)NC(=O)CN2 | false | CC1CCC2CC(C)CC2C(C)C1 | N=C1NC(=O)CNc2ncsc21 | 196.235 | 50.3121 | 0.31859 | 5 | 3 | 21 | 77.87 |
CCC1=COCS(=O)(=O)N1N1CC1 | CCC1=COCS(=O)(=O)N1N1CC1 | true | CCC1CCCC(C)(C)C1C1CC1 | O=S1(=O)COC=CN1N1CC1 | 204.251 | 46.6578 | 0.0879 | 4 | 0 | 25 | 49.62 |
CCN1OCC2=C(CCC2)S1(=O)=O | CCN1OCC2=C(CCC2)S1(=O)=O | true | CCC1CCC2CCCC2C1(C)C | O=S1(=O)NOCC2=C1CCC2 | 203.263 | 48.1288 | 1.0213 | 3 | 0 | 26 | 46.61 |
CC1CC(C1)C(N)S(=O)(=O)N(C)O | CC1CC(C(N)S(=O)(=O)N(C)O)C1 | false | CC1CC(C(C)C(C)(C)C(C)C)C1 | C1CCC1 | 208.283 | 48.3327 | -0.0319 | 4 | 2 | 29 | 83.63 |
C=C(C1C2CCNC12)C1=CSC=C1 | C=C(c1ccsc1)C1C2CCNC21 | false | CC(C1CCCC1)C1C2CCCC21 | C=C(c1ccsc1)C1C2CCNC21 | 191.299 | 56.7407 | 2.3692 | 2 | 1 | 26 | 12.03 |
CC1=CC2=C(C=CN2O)C(O)=C1Cl | Cc1cc2c(ccn2O)c(O)c1Cl | false | CC1CC2C(C)CCC2C(C)C1C | c1ccc2[nH]ccc2c1 | 197.621 | 50.5343 | 2.54602 | 3 | 2 | 21 | 45.39 |
NCC(=NO)C1COS(=O)(=O)C1N | NCC(=NO)C1COS(=O)(=O)C1N | true | CCC(CC)C1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 209.227 | 44.6131 | -1.9637 | 7 | 3 | 24 | 128 |
CCOCCCN=C1C=CSN1C | CCOCCCN=c1ccsn1C | false | CCCCCCCC1CCCC1C | N=c1ccs[nH]1 | 200.307 | 54.83 | 1.4139 | 4 | 0 | 29 | 26.52 |
CC1=NS(=O)(=O)C23CC2ON=CN13 | CC1=NS(=O)(=O)C23CC2ON=CN13 | true | CC1CC(C)(C)C23CC2CCCC13 | O=S1(=O)N=CN2C=NOC3CC321 | 201.207 | 44.5808 | -0.5077 | 5 | 0 | 20 | 71.33 |
CC(O)C1=CSN(C=NN=C)C1=N | C=NN=Cn1scc(C(C)O)c1=N | false | CCCCC1CCC(C(C)C)C1C | N=c1ccs[nH]1 | 198.251 | 52.2365 | 0.57437 | 6 | 2 | 23 | 73.73 |
CC1C2C(=C)C(=C)CC1(O)S2(=O)=O | C=C1CC2(O)C(C)C(C1=C)S2(=O)=O | false | CC1CC2(C)C(C)C(C1C)C2(C)C | C=C1CC2CC(C1=C)S2(=O)=O | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
CC1CN(C=N)S(=O)(=O)CC1(C)N | CC1CN(C=N)S(=O)(=O)CC1(C)N | true | CCC1CC(C)C(C)(C)CC1(C)C | O=S1(=O)CCCCN1 | 205.283 | 51.0329 | -0.40763 | 4 | 2 | 28 | 87.25 |
O=S1(=O)NC=CC2C(C=NN12)C#N | N#CC1C=NN2C1C=CNS2(=O)=O | false | CCC1CCC2C1CCCC2(C)C | O=S1(=O)NC=CC2CC=NN21 | 198.207 | 44.4175 | -0.84212 | 4 | 1 | 19 | 85.56 |
CC(OC(=O)C1=C(C)SN=C1)C#C | C#CC(C)OC(=O)c1cnsc1C | false | CCC(C)CC(C)C1CCCC1C | c1cnsc1 | 195.243 | 50.5615 | 1.63002 | 4 | 0 | 22 | 39.19 |
O=CC=CC1=NCC2CS(=O)(=O)N12 | O=CC=CC1=NCC2CS(=O)(=O)N12 | true | CCCCC1CCC2CC(C)(C)C12 | O=S1(=O)CC2CN=CN21 | 200.219 | 46.9198 | -0.8324 | 4 | 0 | 21 | 66.81 |
O=C1C2CC1(CC1=CSC=C1)C=C2 | O=C1C2C=CC1(Cc1ccsc1)C2 | false | CC1C2CCC1(CC1CCCC1)C2 | O=C1C2C=CC1(Cc1ccsc1)C2 | 190.267 | 52.71 | 2.4358 | 2 | 0 | 23 | 17.07 |
CNC1=C(Cl)C2=NC(C)C(N1)=C2O | CNC1=C(Cl)C2=NC(C)C(=C2O)N1 | false | CCC1CC2C(C)CC(C1C)C2C | C1=CC2=NCC(=C2)N1 | 199.641 | 51.6262 | 0.8296 | 4 | 3 | 23 | 56.65 |
NC1=C2C(=NC=CS2(=O)=O)C(=N)N1 | N=C1NC(N)=C2C1=NC=CS2(=O)=O | false | CC1CC(C)C2C1CCCC2(C)C | N=C1NC=C2C1=NC=CS2(=O)=O | 198.207 | 47.5706 | -0.96473 | 5 | 3 | 19 | 108.4 |
CC1C(O)C2C1OCS(=O)(=O)C2=C | C=C1C2C(O)C(C)C2OCS1(=O)=O | false | CC1C(C)C2C1CCC(C)(C)C2C | C=C1C2CCC2OCS1(=O)=O | 204.247 | 46.4606 | -0.102 | 4 | 1 | 25 | 63.6 |
CCOC1=C2C3COC(C3)C2=CS1 | CCOc1scc2c1C1COC2C1 | false | CCCC1CCC2C3CCC(C3)C12 | c1scc2c1C1COC2C1 | 196.271 | 51.539 | 2.7054 | 3 | 0 | 25 | 18.46 |
CC1CCC2CC12C1=NOC=C1Cl | CC1CCC2CC12c1nocc1Cl | false | CC1CCCC1C12CC1CCC2C | c1cc(C23CCCC2C3)no1 | 197.665 | 49.696 | 3.0156 | 2 | 0 | 25 | 26.03 |
CCC(O)=C(COC)C1=CSN=C1 | CCC(O)=C(COC)c1cnsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 199.275 | 53.8298 | 2.4686 | 4 | 1 | 26 | 42.35 |
OCCCN(C=O)C1=C(Cl)C=NN1 | O=CN(CCCO)c1[nH]ncc1Cl | false | CCCCC(CC)C1CCCC1C | c1cn[nH]c1 | 203.629 | 48.7105 | 0.4083 | 3 | 2 | 23 | 69.22 |
OCS(=O)(=O)C=C1CC=CC(=C)C1 | C=C1C=CCC(=CS(=O)(=O)CO)C1 | false | CCC(C)(C)CC1CCCC(C)C1 | C=C1C=CCC(=C)C1 | 200.259 | 51.6026 | 1.1411 | 3 | 1 | 25 | 54.37 |
OC(=O)C1=NC2=C(C(Cl)=CS2)C1=C | C=C1C(C(=O)O)=Nc2scc(Cl)c21 | false | CC(C)C1CC2CCC(C)C2C1C | C=C1C=Nc2sccc21 | 213.645 | 53.0938 | 2.5854 | 3 | 1 | 17 | 49.66 |
CC1C2CC(C)(N(O)C=N2)S1(=O)=O | CC1C2CC(C)(N(O)C=N2)S1(=O)=O | true | CC1C2CCC(C)C(C)(C2)C1(C)C | O=S1(=O)CC2CC1NC=N2 | 204.251 | 47.3093 | 0.0113 | 5 | 1 | 25 | 69.97 |
CC1C2N(CCC1N)C(=S)NC2=C | C=C1NC(=S)N2CCC(N)C(C)C12 | false | CC1CCC2C(C)CC(C)C2C1C | C=C1NC(=S)N2CCCCC12 | 197.307 | 57.1241 | 0.4259 | 2 | 2 | 28 | 41.29 |
COC(=C(C)C(C)O)C1=CN=NS1 | COC(=C(C)C(C)O)c1cnns1 | false | CCC(C1CCCC1)C(C)C(C)C | c1csnn1 | 200.263 | 51.1928 | 1.2963 | 5 | 1 | 25 | 55.24 |
N=CNCC1NC(=S)NCC1C#C | C#CC1CNC(=S)NC1CNC=N | false | CCCCC1CC(C)CCC1CC | S=C1NCCCN1 | 196.279 | 56.6338 | -0.72123 | 2 | 4 | 25 | 59.94 |
CC1N2C(CC1=O)C(=O)N(O)C2=S | CC1C(=O)CC2C(=O)N(O)C(=S)N12 | false | CC1CC2C(C)C(C)C(C)C2C1C | O=C1CC2C(=O)NC(=S)N2C1 | 200.219 | 45.9435 | -0.4654 | 4 | 1 | 21 | 60.85 |
CNC1=NCC(=C)CS(=O)(=O)CO1 | C=C1CN=C(NC)OCS(=O)(=O)C1 | false | CCC1CCC(C)CC(C)(C)CC1 | C=C1CN=COCS(=O)(=O)C1 | 204.251 | 50.2405 | -0.4795 | 5 | 1 | 25 | 67.76 |
C=CC(C#C)C1=NNC(=S)NC=C1 | C#CC(C=C)C1=NNC(=S)NC=C1 | false | CCC(CC)C1CCCC(C)CC1 | S=C1NC=CC=NN1 | 191.259 | 57.9644 | 0.7692 | 2 | 2 | 22 | 36.42 |
CC1C(C)=NNC(=O)N(O)S1(=O)=O | CC1=NNC(=O)N(O)S(=O)(=O)C1C | false | CC1CCC(C)C(C)C(C)(C)C1C | O=C1NN=CCS(=O)(=O)N1 | 207.211 | 43.648 | -0.505 | 5 | 2 | 22 | 99.07 |
CC=C1C2CC(CCC2)N1C(N)=S | CC=C1C2CCCC(C2)N1C(N)=S | false | CCC1C2CCCC(C2)C1C(C)C | C=C1NC2CCCC1C2 | 196.319 | 58.1274 | 2.0082 | 1 | 1 | 29 | 29.26 |
CC1OC2CCCC1CS(=O)(=O)C2 | CC1OC2CCCC1CS(=O)(=O)C2 | true | CC1CC2CCCC1CC(C)(C)C2 | O=S1(=O)CC2CCCC(C1)OC2 | 204.291 | 50.3298 | 0.9886 | 3 | 0 | 29 | 43.37 |
CC(C)N=CN1NCS(=O)(=O)C=C1 | CC(C)N=CN1C=CS(=O)(=O)CN1 | false | CC(C)CCC1CCC(C)(C)CC1 | O=S1(=O)C=CNNC1 | 203.267 | 51.5295 | 0.0868 | 4 | 1 | 26 | 61.77 |
OCCC(C#N)C1=NC=C(S1)C=O | N#CC(CCO)c1ncc(C=O)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 196.231 | 47.5583 | 0.94518 | 5 | 1 | 21 | 73.98 |
COC1(C)C2CC2S(=O)(=O)S1(=O)=O | COC1(C)C2CC2S(=O)(=O)S1(=O)=O | true | CCC1(C)C2CC2C(C)(C)C1(C)C | O=S1(=O)CC2CC2S1(=O)=O | 226.275 | 45.1486 | -0.5043 | 5 | 0 | 23 | 77.51 |
CON(C(=O)N1CC1C)S(N)(=O)=O | CON(C(=O)N1CC1C)S(N)(=O)=O | true | CCC(C(C)C1CC1C)C(C)(C)C | C1CN1 | 209.227 | 43.5192 | -1.1226 | 4 | 1 | 24 | 92.71 |
S=C1NC=CC2CCC(N2)C=CN1 | S=C1NC=CC2CCC(C=CN1)N2 | false | CC1CCCC2CCC(CCC1)C2 | S=C1NC=CC2CCC(C=CN1)N2 | 195.291 | 57.0951 | 0.6121 | 2 | 3 | 26 | 36.09 |
O=CC=CNCS(=O)(=O)C1CCC1 | O=CC=CNCS(=O)(=O)C1CCC1 | true | CCCCCCC(C)(C)C1CCC1 | C1CCC1 | 203.263 | 49.7655 | 0.2134 | 4 | 1 | 26 | 63.24 |
CCN1C=NSC1=NCC(=C)C#N | C=C(C#N)CN=c1sncn1CC | false | CCC(C)CCC1CCCC1CC | N=c1[nH]cns1 | 194.263 | 50.961 | 0.94498 | 5 | 0 | 23 | 53.97 |
CN1OC2=C(NC=C2)NCS1(=O)=O | CN1Oc2cc[nH]c2NCS1(=O)=O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)CNc2[nH]ccc2ON1 | 203.223 | 46.5932 | -0.0469 | 4 | 2 | 22 | 74.43 |
CC(C1CO1)C(=N)NCS(N)(=O)=O | CC(C(=N)NCS(N)(=O)=O)C1CO1 | false | CC(CCC(C)(C)C)C(C)C1CC1 | C1CO1 | 207.255 | 47.7406 | -1.16583 | 4 | 3 | 26 | 108.57 |
O=S1(=O)C=CC2C3CCNC2C1N3 | O=S1(=O)C=CC2C3CCNC2C1N3 | true | CC1(C)CCC2C3CCCC2C1C3 | O=S1(=O)C=CC2C3CCNC2C1N3 | 200.263 | 48.6692 | -0.7955 | 4 | 2 | 25 | 58.2 |
O=S1(=O)COC=CC2=C1OC=CO2 | O=S1(=O)COC=CC2=C1OC=CO2 | true | CC1(C)CCCCC2CCCCC21 | O=S1(=O)COC=CC2=C1OC=CO2 | 202.187 | 42.3478 | 0.5897 | 5 | 0 | 19 | 61.83 |
CC(O)C1=NSC2=C1SN=C2CN | CC(O)c1nsc2c(CN)nsc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1nsc2cnsc12 | 215.303 | 53.8172 | 1.2648 | 6 | 2 | 22 | 72.03 |
CC=CC(=C(N)N)S(=O)(=O)C=CC | CC=CC(=C(N)N)S(=O)(=O)C=CC | true | CCCC(C(C)C)C(C)(C)CCC | 202.279 | 53.9486 | 0.5974 | 4 | 2 | 27 | 86.18 | |
C=C1CC#CC=COC=CS1(=O)=O | C=C1CC#CC=COC=CS1(=O)=O | true | CC1CCCCCCCCC1(C)C | C=C1CC#CC=COC=CS1(=O)=O | 196.227 | 49.8178 | 1.3235 | 3 | 0 | 21 | 43.37 |
CN1C(=S)N(O)C2CC3NN=CC123 | CN1C(=S)N(O)C2CC3NN=CC321 | false | CC1C(C)C2CC3CCCC32C1C | S=C1NC2CC3NN=CC32N1 | 198.251 | 50.5382 | -0.6234 | 4 | 2 | 23 | 51.1 |
O=S1(=O)CN2N=C3NCC3=C2CO1 | O=S1(=O)Cn2nc3c(c2CO1)CN3 | false | CC1(C)CCC2C(CC3CCC32)C1 | O=S1(=O)Cn2nc3c(c2CO1)CN3 | 201.207 | 43.2625 | -0.3739 | 6 | 1 | 20 | 73.22 |
CN1C(C=C)S(=O)(=O)NN=CC1=O | C=CC1N(C)C(=O)C=NNS1(=O)=O | false | CCC1C(C)C(C)CCCC1(C)C | O=C1C=NNS(=O)(=O)CN1 | 203.223 | 47.3025 | -1.1243 | 4 | 1 | 22 | 78.84 |
NN1C=C(CC2=COC=C2)SC1=N | N=c1sc(Cc2ccoc2)cn1N | false | CC1CC(CC2CCCC2)CC1C | N=c1[nH]cc(Cc2ccoc2)s1 | 195.247 | 49.8281 | 0.92667 | 5 | 2 | 22 | 67.94 |
CCCS(=O)(=O)C1(C)C2OC1C=C2 | CCCS(=O)(=O)C1(C)C2C=CC1O2 | false | CCCC(C)(C)C1(C)C2CCC1C2 | C1=CC2CC1O2 | 202.275 | 50.2838 | 0.9071 | 3 | 0 | 27 | 43.37 |
CN1C=NCC#CCN(C=O)C1=S | CN1C=NCC#CCN(C=O)C1=S | true | CCC1CCCCCCC(C)C1C | S=C1NC=NCC#CCN1 | 195.247 | 54.266 | -0.2932 | 3 | 0 | 22 | 35.91 |
CC1CC=C(C1)N1OCCS1(=O)=O | CC1CC=C(N2OCCS2(=O)=O)C1 | false | CC1CCC(C2CCCC2(C)C)C1 | O=S1(=O)CCON1C1=CCCC1 | 203.263 | 48.0588 | 0.8772 | 3 | 0 | 26 | 46.61 |
CCN=CN(N=C)C1=C(C)SC=C1 | C=NN(C=NCC)c1ccsc1C | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 195.291 | 60.117 | 2.52672 | 3 | 0 | 26 | 27.96 |
OC1C2CN2NC=CC2=C1SC=C2 | OC1c2sccc2C=CNN2CC12 | false | CC1C2CCCC2CCCC2CC21 | C1=Cc2ccsc2CC2CN2N1 | 194.259 | 51.9425 | 0.9546 | 4 | 2 | 23 | 35.27 |
O=S1(=O)OCC2OCC2C2COC12 | O=S1(=O)OCC2OCC2C2COC21 | false | CC1(C)CCC2CCC2C2CCC21 | O=S1(=O)OCC2OCC2C2COC21 | 206.219 | 41.3318 | -0.6661 | 5 | 0 | 23 | 61.83 |
CN(C(N)=S)C12CC1C(C)(C)NC2 | CN(C(N)=S)C12CNC(C)(C)C1C2 | false | CC(C)C(C)C12CCC(C)(C)C1C2 | C1NCC2CC12 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.29 |
OC(C#C)(C#CC1CC1)S(O)(=O)=O | C#CC(O)(C#CC1CC1)S(=O)(=O)O | false | CCC(C)(CCC1CC1)C(C)(C)C | C1CC1 | 200.215 | 45.8314 | -0.3906 | 3 | 2 | 21 | 74.6 |
S=C1NOC2(CC2N1)OCC1CN1 | S=C1NOC2(OCC3CN3)CC2N1 | false | CC1CCC2(CCC3CC3)CC2C1 | S=C1NOC2(OCC3CN3)CC2N1 | 201.251 | 48.8331 | -1.1473 | 4 | 3 | 24 | 64.46 |
O=CC1=C2SC(=CN2C(=O)N1)C#N | N#Cc1cn2c(=O)[nH]c(C=O)c2s1 | false | CCC1CC2C(C)CC(CC)C2C1 | O=c1[nH]cc2sccn12 | 193.187 | 45.9972 | 0.37328 | 5 | 1 | 16 | 78.13 |
NCCNNS(=O)(=O)C1CC(N)C1 | NCCNNS(=O)(=O)C1CC(N)C1 | true | CCCCCC(C)(C)C1CC(C)C1 | C1CCC1 | 208.287 | 50.11 | -2.1412 | 5 | 4 | 29 | 110.24 |
CNC=C(C#CC)C(=N)NC(N)=S | CC#CC(=CNC)C(=N)NC(N)=S | false | CCCC(CCC)C(C)CC(C)C | 196.279 | 58.2405 | -0.07653 | 3 | 4 | 25 | 73.93 | |
CC#CC#CC1=CSC=C1N(C)C | CC#CC#Cc1cscc1N(C)C | false | CCCCCC1CCCC1C(C)C | c1ccsc1 | 189.283 | 58.974 | 2.1889 | 2 | 0 | 24 | 3.24 |
CC1=C2C(NS2(=O)=O)=C(O)C(C)=N1 | Cc1nc(C)c2c(c1O)NS2(=O)=O | false | CC1CC(C)C2C(CC2(C)C)C1C | O=S1(=O)Nc2ccncc21 | 200.219 | 46.1843 | 0.51824 | 4 | 2 | 21 | 79.29 |
CC1=NN=C2CS(=O)(=O)NCC12C | CC1=NN=C2CS(=O)(=O)NCC12C | true | CC1CCC2CC(C)(C)CCC12C | O=S1(=O)CC2=NN=CC2CN1 | 201.251 | 50.4405 | -0.2438 | 4 | 1 | 24 | 70.89 |
CC1C=CS(=O)(=O)C(C=NO)C1=C | C=C1C(C)C=CS(=O)(=O)C1C=NO | false | CCCC1C(C)C(C)CCC1(C)C | C=C1CC=CS(=O)(=O)C1 | 201.247 | 50.4303 | 0.9494 | 4 | 1 | 24 | 66.73 |
CC1=C2CC#CC=CCOC(S2)=N1 | Cc1nc2sc1CC#CC=CCO2 | false | CC1CC2CCCCCCCC1C2 | C1#CCc2cnc(s2)OCC=C1 | 191.255 | 52.966 | 1.94602 | 3 | 0 | 22 | 22.12 |
OCC1=CNC(=S)N(O)CCOC1 | OCC1=CNC(=S)N(O)CCOC1 | true | CCC1CCCCC(C)C(C)CC1 | S=C1NC=CCOCCN1 | 204.251 | 50.214 | -0.5415 | 4 | 3 | 25 | 64.96 |
C=C1CN=C2N1S(=O)(=O)CNC2=O | C=C1CN=C2C(=O)NCS(=O)(=O)N12 | false | CC1CCC(C)(C)C2C(C)CCC12 | C=C1CN=C2C(=O)NCS(=O)(=O)N12 | 201.207 | 45.2105 | -1.3687 | 4 | 1 | 20 | 78.84 |
OC(=O)C1CS(=O)(=O)C2(CN2)C=C1 | O=C(O)C1C=CC2(CN2)S(=O)(=O)C1 | false | CC(C)C1CCC2(CC2)C(C)(C)C1 | O=S1(=O)CCC=CC12CN2 | 203.219 | 44.7863 | -1.0287 | 4 | 2 | 22 | 93.38 |
C=NNC1C2C3CC3ON2S1(=O)=O | C=NNC1C2C3CC3ON2S1(=O)=O | true | CCCC1C2C3CC3CC2C1(C)C | O=S1(=O)CC2C3CC3ON21 | 203.223 | 43.9995 | -1.1346 | 5 | 1 | 22 | 71 |
N=CN1C(=CC2=NSC=C12)N1CC1 | N=Cn1c(N2CC2)cc2nscc21 | false | CCC1C2CCCC2CC1C1CC1 | c1c(N2CC2)[nH]c2csnc12 | 192.247 | 54.0047 | 1.37297 | 5 | 1 | 21 | 44.68 |
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