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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CC(CC#N)S(C)(=O)=O)=NO | CC(CC(CC#N)S(C)(=O)=O)=NO | true | CCCC(CC(C)CC)C(C)(C)C | 204.251 | 48.3743 | 0.55348 | 5 | 1 | 25 | 90.52 | |
CC1=C(N=C(N)S1)C(CO)CCO | Cc1sc(N)nc1C(CO)CCO | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 202.279 | 52.793 | 0.49202 | 5 | 3 | 27 | 79.37 |
CCN(N)C(=S)NC1=NOC2CC12 | CCN(N)C(=S)NC1=NOC2CC12 | true | CCC(C)C(C)CC1CCC2CC12 | C1=NOC2CC12 | 200.267 | 52.7161 | -0.2113 | 4 | 2 | 25 | 62.88 |
CC=C(OC(=O)C#N)C1=CC=CS1 | CC=C(OC(=O)C#N)c1cccs1 | false | CCC(C)CC(CC)C1CCCC1 | c1ccsc1 | 193.227 | 49.675 | 2.17568 | 4 | 0 | 20 | 50.09 |
CC(C(O)C=C)(N1CC1)S(C)(=O)=O | C=CC(O)C(C)(N1CC1)S(C)(=O)=O | false | CCC(C)C(C)(C1CC1)C(C)(C)C | C1CN1 | 205.279 | 51.0256 | -0.3903 | 4 | 1 | 28 | 57.38 |
ClC1=C(NC=C1)C1C(NC1=O)C#C | C#CC1NC(=O)C1c1[nH]ccc1Cl | false | CCC1CC(C)C1C1CCCC1C | O=C1NCC1c1ccc[nH]1 | 194.621 | 49.3074 | 0.8833 | 1 | 2 | 20 | 44.89 |
O=CN1C2CNCC1(C#N)S2(=O)=O | N#CC12CNCC(N1C=O)S2(=O)=O | false | CCC1C2CCCC1(CC)C2(C)C | O=S1(=O)C2CNCC1N2 | 201.207 | 41.8245 | -1.97762 | 5 | 1 | 20 | 90.27 |
N#CC1CC2CN1C2C1=NSN=N1 | N#CC1CC2CN1C2c1nnsn1 | false | CCC1CC2CC1C2C1CCCC1 | C1CN2CC1C2c1nnsn1 | 193.235 | 44.659 | 0.20188 | 6 | 0 | 20 | 65.7 |
CC1NCC2(OC=CC2C)S1(=O)=O | CC1C=COC12CNC(C)S2(=O)=O | false | CC1CCC2(CCCC2C)C1(C)C | O=S1(=O)CNCC12CC=CO2 | 203.263 | 48.5045 | 0.2267 | 4 | 1 | 26 | 55.4 |
CC=C1CNC(C1)C1=CNC(=O)S1 | CC=C1CNC(c2c[nH]c(=O)s2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1CNC(c2c[nH]c(=O)s2)C1 | 196.275 | 54.0574 | 1.4171 | 3 | 2 | 25 | 44.89 |
CC=C1CC(=N)N(C)OCS1(=O)=O | CC=C1CC(=N)N(C)OCS1(=O)=O | true | CCC1CC(C)C(C)CCC1(C)C | C=C1CC(=N)NOCS1(=O)=O | 204.251 | 48.7355 | 0.50687 | 4 | 1 | 25 | 70.46 |
CC1=C(N)SC=C1CC=CC1CO1 | Cc1c(CC=CC2CO2)csc1N | false | CC1CCC(CCCC2CC2)C1C | C(=CC1CO1)Cc1ccsc1 | 195.287 | 56.0524 | 2.13622 | 3 | 1 | 26 | 38.55 |
CC(C1CN1C)C1=NN=CS1(=O)=O | CC(C1=NN=CS1(=O)=O)C1CN1C | false | CC1CC1C(C)C1CCCC1(C)C | O=S1(=O)C=NN=C1CC1CN1 | 201.251 | 50.4288 | -0.2933 | 5 | 0 | 24 | 61.87 |
NC1=CS(=O)(=O)CN(CC1=C)C=N | C=C1CN(C=N)CS(=O)(=O)C=C1N | false | CCC1CC(C)C(C)CC(C)(C)C1 | C=C1C=CS(=O)(=O)CNC1 | 201.251 | 50.6869 | -0.36233 | 4 | 2 | 24 | 87.25 |
CN1CC(=C)C=CCC=CNC1=S | C=C1C=CCC=CNC(=S)N(C)C1 | false | CC1CCCCCCC(C)C(C)C1 | C=C1C=CCC=CNC(=S)NC1 | 194.303 | 60.4007 | 1.8225 | 1 | 1 | 27 | 15.27 |
CCON1C=C(SC1=N)C=NN=C | C=NN=Cc1cn(OCC)c(=N)s1 | false | CCCCC1CC(C)C(CCC)C1 | N=c1[nH]ccs1 | 198.251 | 52.4277 | 0.51207 | 6 | 1 | 23 | 62.73 |
CCOC1COC2=C1C(=O)SN2C | CCOC1COc2c1c(=O)sn2C | false | CCCC1CCC2C(C)CC(C)C12 | O=c1s[nH]c2c1CCO2 | 201.247 | 49.422 | 0.9168 | 5 | 0 | 24 | 40.46 |
NCC1=CSC=C1CN1CCC=N1 | NCc1cscc1CN1CCC=N1 | false | CCC1CCCC1CC1CCCC1 | C1=NN(Cc2ccsc2)CC1 | 195.291 | 55.7294 | 1.3983 | 4 | 1 | 26 | 41.62 |
CC1C=CNC(=S)N(C(C)=O)C1=N | CC(=O)N1C(=N)C(C)C=CNC1=S | false | CC(C)C1C(C)CCCC(C)C1C | N=C1CC=CNC(=S)N1 | 197.263 | 54.2844 | 0.85007 | 3 | 2 | 24 | 56.19 |
CN(C)N(C(=N)N(C)C)S(C)(=O)=O | CN(C)C(=N)N(N(C)C)S(C)(=O)=O | false | CC(C)C(C)C(C(C)C)C(C)(C)C | 208.287 | 51.7835 | -0.77903 | 4 | 1 | 29 | 67.71 | |
CC1=CCC(=O)C(=C)COS1(=O)=O | C=C1COS(=O)(=O)C(C)=CCC1=O | false | CC1CCC(C)C(C)(C)CCC1C | C=C1COS(=O)(=O)C=CCC1=O | 202.231 | 47.3928 | 0.7656 | 4 | 0 | 23 | 60.44 |
NN=C1OS(=O)(=O)C(=CC#C)C1O | C#CC=C1C(O)C(=NN)OS1(=O)=O | false | CCCC1C(C)C(CC)CC1(C)C | C=C1CC(=N)OS1(=O)=O | 202.191 | 44.55 | -1.5034 | 6 | 2 | 19 | 101.98 |
CNC1CN(OC2=CSC=N2)C1=O | CNC1CN(Oc2cscn2)C1=O | false | CCC1CC(CC2CCCC2)C1C | O=C1CCN1Oc1cscn1 | 199.235 | 47.3027 | -0.1329 | 5 | 1 | 22 | 54.46 |
CC(C=O)=CC1=CNS(=O)(=O)CC1 | CC(C=O)=CC1=CNS(=O)(=O)CC1 | true | CCC(C)CC1CCC(C)(C)CC1 | O=S1(=O)CCC=CN1 | 201.247 | 49.4435 | 0.3386 | 3 | 1 | 24 | 63.24 |
CC(C)C1(N)CCC2=C(C)SN=C12 | Cc1snc2c1CCC2(N)C(C)C | false | CC1CCC2C1CCC2(C)C(C)C | c1snc2c1CCC2 | 196.319 | 55.8754 | 2.20772 | 3 | 1 | 29 | 38.91 |
NCC#CC1=NC2=C(OC(=O)N2)S1 | NCC#Cc1nc2[nH]c(=O)oc2s1 | false | CCCCC1CC2CC(C)CC2C1 | O=c1[nH]c2ncsc2o1 | 195.203 | 48.4391 | -0.1122 | 5 | 2 | 18 | 84.91 |
CNCCCOCC1=CSC=C1N | CNCCCOCc1cscc1N | false | CCCCCCCC1CCCC1C | c1ccsc1 | 200.307 | 56.9311 | 1.4564 | 4 | 2 | 29 | 47.28 |
CON=CC1NC(=S)N(C=C)C1=N | C=CN1C(=N)C(C=NOC)NC1=S | false | CCCCC1CC(C)C(CC)C1C | N=C1CNC(=S)N1 | 198.251 | 54.7854 | 0.29807 | 4 | 2 | 23 | 60.71 |
OCC=CC1=NC=C2SC(=O)NN12 | O=c1[nH]n2c(C=CCO)ncc2s1 | false | CCCCC1CCC2CC(C)CC12 | O=c1[nH]n2cncc2s1 | 197.219 | 49.8095 | 0.0896 | 5 | 2 | 20 | 70.39 |
NC(=S)N1CC2(CC2C1CO)C=O | NC(=S)N1CC2(C=O)CC2C1CO | false | CCC1C(C(C)C)CC2(CC)CC12 | C1NCC2CC12 | 200.263 | 50.9692 | -0.8883 | 3 | 2 | 25 | 66.56 |
CC1=CNC2=C1C1=C(S2)C(N)=CO1 | Cc1c[nH]c2sc3c(N)coc3c12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2c([nH]1)sc1ccoc12 | 192.243 | 55.0971 | 2.86622 | 3 | 2 | 21 | 54.95 |
CCOCC(CN)CS(=O)(=O)OC | CCOCC(CN)CS(=O)(=O)OC | true | CCCCC(CC)CC(C)(C)CC | 211.283 | 49.8332 | -0.426 | 5 | 1 | 30 | 78.62 | |
CN(C)C1=CSC(=C1)C(O)CCO | CN(C)c1csc(C(O)CCO)c1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1ccsc1 | 201.291 | 55.3086 | 1.2299 | 4 | 2 | 28 | 43.7 |
CC12CC=C(C1)CCNC(=S)NN2 | CC12CC=C(CCNC(=S)NN1)C2 | false | CC1CCCC2CCC(C)(CC1)C2 | S=C1NCCC2=CCC(C2)NN1 | 197.307 | 57.2111 | 0.8377 | 2 | 3 | 28 | 36.09 |
CC1=C(Cl)C(C)=C2C=C(N)C=NN12 | Cc1c(Cl)c(C)n2ncc(N)cc12 | false | CC1CCC2C(C)C(C)C(C)C2C1 | c1cnn2cccc2c1 | 195.653 | 54.0884 | 2.18674 | 3 | 1 | 23 | 43.32 |
NCC1(C(O)C1C1CN1)S(O)(=O)=O | NCC1(S(=O)(=O)O)C(O)C1C1CN1 | false | CCC1(C(C)(C)C)C(C)C1C1CC1 | C1CC1C1CN1 | 208.239 | 44.6215 | -2.4658 | 5 | 4 | 25 | 122.56 |
CC=C(OC=C)C(=O)C1=CC=NS1 | C=COC(=CC)C(=O)c1ccns1 | false | CCCC(CC)C(C)C1CCCC1 | c1cnsc1 | 195.243 | 51.4835 | 2.3897 | 4 | 0 | 22 | 39.19 |
CCC1=NSC(=C1)C(C=O)C1CN1 | CCc1cc(C(C=O)C2CN2)sn1 | false | CCC1CCC(C(CC)C2CC2)C1 | c1cc(CC2CN2)sn1 | 196.275 | 52.0877 | 0.9598 | 4 | 1 | 25 | 51.9 |
CC1=NOC=NC(=N1)C1=NSC=C1 | CC1=NOC=NC(c2ccsn2)=N1 | false | CC1CCCCC(C2CCCC2)C1 | C1=NOC=NC(c2ccsn2)=N1 | 194.219 | 51.337 | 1.2816 | 6 | 0 | 19 | 59.2 |
NC1C2(CN2)C2CN=CN2S1(=O)=O | NC1C2(CN2)C2CN=CN2S1(=O)=O | true | CC1C(C)(C)C2CCCC2C12CC2 | O=S1(=O)CC2(CN2)C2CN=CN21 | 202.239 | 46.6149 | -2.3309 | 5 | 2 | 23 | 97.7 |
CC=NOCC(C=NO)S(N)(=O)=O | CC=NOCC(C=NO)S(N)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 209.227 | 47.2917 | -0.8742 | 6 | 2 | 24 | 114.34 | |
C1C2OC=C1C#CC1=NSC(O2)=C1 | C1#Cc2cc(sn2)OC2CC1=CO2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1#Cc2cc(sn2)OC2CC1=CO2 | 191.211 | 47.193 | 1.5173 | 4 | 0 | 18 | 31.35 |
C1OC2CCCC3=C(SN=N3)C2=C1 | C1=C2c3snnc3CCCC2OC1 | false | C1CC2CCCC2C2CCCC2C1 | C1=C2c3snnc3CCCC2OC1 | 194.259 | 50.564 | 1.6566 | 4 | 0 | 23 | 35.01 |
CC12CC1(CC(C2)C#N)S(N)(=O)=O | CC12CC(C#N)CC1(S(N)(=O)=O)C2 | false | CCC1CC2(C)CC2(C(C)(C)C)C1 | C1CC2CC2C1 | 200.263 | 46.8992 | 0.35728 | 3 | 1 | 25 | 83.95 |
ClC1=CNOC1=NCC(=N)N1CC1 | N=C(CN=c1o[nH]cc1Cl)N1CC1 | false | CC1CCCC1CCC(C)C1CC1 | N=C(CN=c1cc[nH]o1)N1CC1 | 200.629 | 47.7984 | 0.45467 | 3 | 2 | 22 | 68.15 |
OC(C1OC=CO1)C1=C(Cl)C=NN1 | OC(c1[nH]ncc1Cl)C1OC=CO1 | false | CC1CCCC1C(C)C1CCCC1 | C1=COC(Cc2ccn[nH]2)O1 | 202.597 | 43.6555 | 0.9406 | 4 | 2 | 20 | 67.37 |
CC(CO)CC(N)C1=CSC(=O)N1 | CC(CO)CC(N)c1csc(=O)[nH]1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 202.279 | 52.7349 | 0.4547 | 4 | 3 | 27 | 79.11 |
CN=CN(C)C1=CSC(S1)=NN=C | C=NN=c1scc(N(C)C=NC)s1 | false | CCCC1CCC(C(C)CCC)C1 | N=c1sccs1 | 214.319 | 60.127 | 1.4202 | 5 | 0 | 23 | 40.32 |
CN1C2=C(CNC1=CC#N)N=NS2 | CN1C(=CC#N)NCc2nnsc21 | false | CCCC1CCC2CCCC2C1C | C=C1NCc2nnsc2N1 | 193.235 | 48.8477 | 0.44248 | 6 | 1 | 20 | 64.84 |
CC=CC(=NN=C)C1=CSC(=O)N1 | C=NN=C(C=CC)c1csc(=O)[nH]1 | false | CCCC(CCC)C1CCC(C)C1 | O=c1[nH]ccs1 | 195.247 | 55.8397 | 1.4172 | 4 | 1 | 22 | 57.58 |
CC(C)C1NC2CNC(=S)N(O)C12 | CC(C)C1NC2CNC(=S)N(O)C21 | false | CC(C)C1CC2CCC(C)C(C)C21 | S=C1NCC2NCC2N1 | 201.295 | 53.5639 | -0.0693 | 3 | 3 | 28 | 47.53 |
CC(C)OS(=O)(=O)CCC1CC1C | CC(C)OS(=O)(=O)CCC1CC1C | true | CC(C)CC(C)(C)CCC1CC1C | C1CC1 | 206.307 | 51.8958 | 1.7873 | 3 | 0 | 31 | 43.37 |
CNN(C1=CC=NO1)S(=O)(=O)C=C | C=CS(=O)(=O)N(NC)c1ccno1 | false | CCC(C1CCCC1)C(C)(C)CC | c1cnoc1 | 203.223 | 47.1585 | 0.0887 | 5 | 1 | 22 | 75.44 |
NN1C2COC(=C)CC22CN2C1=S | C=C1CC23CN2C(=S)N(N)C3CO1 | false | CC1CCC2C(C)C(C)C3CC23C1 | C=C1CC23CN2C(=S)NC3CO1 | 197.263 | 51.5584 | -0.1824 | 3 | 1 | 24 | 41.5 |
COC1C=CCC2=NN=CC(Cl)=C12 | COC1C=CCc2nncc(Cl)c21 | false | CCC1CCCC2CCCC(C)C12 | C1=CCc2nnccc2C1 | 196.637 | 49.636 | 1.9298 | 3 | 0 | 22 | 35.01 |
CN1CC(O)C(O)=C1C1=CSN=C1 | CN1CC(O)C(O)=C1c1cnsc1 | false | CC1CC(C)C(C2CCCC2)C1C | C1=C(c2cnsc2)NCC1 | 198.247 | 50.2996 | 0.676 | 5 | 2 | 23 | 56.59 |
CC1CCONC(=N)C2=CSC1=N2 | CC1CCONC(=N)c2csc1n2 | false | CC1CCCCC(C)C2CCC1C2 | N=C1NOCCCc2nc1cs2 | 197.263 | 51.0624 | 1.49687 | 4 | 2 | 24 | 58 |
O=C1C2CC3C(C2C2CN32)S1(=O)=O | O=C1C2CC3C(C2C2CN23)S1(=O)=O | false | CC1C2CC3C4CC4C2C3C1(C)C | O=C1C2CC3C(C2C2CN23)S1(=O)=O | 199.231 | 43.5938 | -0.9875 | 4 | 0 | 22 | 54.22 |
CC1CN=CNN(C)S(=O)(=O)C1C | CC1CN=CNN(C)S(=O)(=O)C1C | true | CC1CCCCC(C)C(C)(C)C1C | O=S1(=O)CCCN=CNN1 | 205.283 | 51.8035 | -0.1809 | 4 | 1 | 28 | 61.77 |
CCN(C)N=C(CC#N)NC(N)=S | CCN(C)N=C(CC#N)NC(N)=S | true | CCCC(CC(C)C)CC(C)CC | 199.283 | 55.8901 | -0.00152 | 4 | 2 | 26 | 77.44 | |
CC1C(C)C1C(=C)CC1=CSN=N1 | C=C(Cc1csnn1)C1C(C)C1C | false | CC(CC1CCCC1)C1C(C)C1C | C=C(Cc1csnn1)C1CC1 | 194.303 | 54.571 | 2.5388 | 3 | 0 | 27 | 25.78 |
ON1SC(=CC1=N)N(C=N)C1CC1 | N=CN(c1cc(=N)n(O)s1)C1CC1 | false | CCC(C1CC1)C1CC(C)C(C)C1 | N=c1cc(NC2CC2)s[nH]1 | 198.251 | 49.6329 | 0.84224 | 5 | 3 | 23 | 76.1 |
OC(CC(=N)N1CCS1(=O)=O)C=O | N=C(CC(O)C=O)N1CCS1(=O)=O | false | CCC(C)CC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 206.223 | 44.9073 | -1.44103 | 5 | 2 | 23 | 98.53 |
CC12NC3CC1ON=CC3S2(=O)=O | CC12NC3CC1ON=CC3S2(=O)=O | true | CC1(C)C2CCCC3CC2CC31C | O=S1(=O)C2C=NOC3CC2NC31 | 202.235 | 46.0185 | -0.7539 | 5 | 1 | 23 | 67.76 |
CC=CS(=O)(=O)NC(=O)N(C)C=N | CC=CS(=O)(=O)NC(=O)N(C)C=N | true | CCCC(C)(C)CC(C)C(C)CC | 205.239 | 48.8122 | 0.09827 | 4 | 2 | 24 | 90.33 | |
NCC(CN)OCC(=C)NC(N)=S | C=C(COC(CN)CN)NC(N)=S | false | CCC(CC)CCC(C)CC(C)C | 204.299 | 56.9099 | -1.3641 | 4 | 4 | 29 | 99.32 | |
CC=C(C)C1(C)NC2CC1S2(=O)=O | CC=C(C)C1(C)NC2CC1S2(=O)=O | true | CCC(C)C1(C)CC2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 201.291 | 52.0845 | 0.8277 | 3 | 1 | 28 | 46.17 |
CN(OS(C)(=O)=O)C(=N)C=C(C)N | CC(N)=CC(=N)N(C)OS(C)(=O)=O | false | CC(C)CC(C)C(C)CC(C)(C)C | 207.255 | 49.3629 | -0.35083 | 5 | 2 | 26 | 96.48 | |
CC1NC(C)(C)C2=C1C(=O)N(O)S2 | CC1NC(C)(C)c2sn(O)c(=O)c21 | false | CC1CC2C(C(C)CC2(C)C)C1C | O=c1[nH]sc2c1CNC2 | 200.263 | 50.3402 | 1.0464 | 5 | 2 | 25 | 54.26 |
NC1=C(CC#N)SC2=C1CCC2=O | N#CCc1sc2c(c1N)CCC2=O | false | CCCC1CC2C(C)CCC2C1C | O=C1CCc2ccsc21 | 192.243 | 50.6999 | 1.52528 | 4 | 1 | 21 | 66.88 |
ONS(=O)(=O)C=CC1OC=NN=C1 | O=S(=O)(C=CC1C=NN=CO1)NO | false | CCC(C)(C)CCC1CCCCC1 | C1=NN=COC1 | 205.195 | 44.839 | -0.7784 | 6 | 2 | 20 | 100.35 |
CC(N)C1=C(NC(N)=S)C(=C)CC1 | C=C1CCC(C(C)N)=C1NC(N)=S | false | CC(C)CC1C(C)CCC1C(C)C | C=C1C=CCC1 | 197.307 | 58.9705 | 0.7709 | 2 | 3 | 28 | 64.07 |
CC1=CN(CCN=CN1)S(C)(=O)=O | CC1=CN(S(C)(=O)=O)CCN=CN1 | false | CC1CCCCCC(C(C)(C)C)C1 | C1=CNCCN=CN1 | 203.267 | 51.8015 | -0.2592 | 4 | 1 | 26 | 61.77 |
CCCN1C(=S)NCC11C(C)C1O | CCCN1C(=S)NCC12C(C)C2O | false | CCCC1C(C)CCC12C(C)C2C | S=C1NCC2(CC2)N1 | 200.307 | 55.4995 | 0.3359 | 2 | 2 | 29 | 35.5 |
OC1(CN=C2NN=NS2)CCCC1 | OC1(CN=c2[nH]nns2)CCCC1 | false | CC1(CCC2CCCC2)CCCC1 | C1CCC(CN=c2[nH]nns2)C1 | 200.267 | 48.1075 | 0.072 | 5 | 2 | 25 | 74.16 |
NCC1=CC2=C(C1)C(Cl)=C(CO)S2 | NCC1=Cc2sc(CO)c(Cl)c2C1 | false | CCC1CC2CC(CC)C(C)C2C1 | C1=Cc2sccc2C1 | 215.705 | 55.9872 | 1.792 | 3 | 2 | 23 | 46.25 |
CCN1OC(=O)CN(CCO)C1=S | CCN1OC(=O)CN(CCO)C1=S | true | CCCC1CC(C)CC(CC)C1C | O=C1CNC(=S)NO1 | 204.251 | 49.7288 | -0.6407 | 4 | 1 | 25 | 53.01 |
NC1C2C1S(=O)(=O)N(O)C2C1CN1 | NC1C2C(C3CN3)N(O)S(=O)(=O)C12 | false | CC1C2C(C3CC3)C(C)C(C)(C)C12 | O=S1(=O)NC(C2CN2)C2CC21 | 205.239 | 43.3774 | -2.3129 | 5 | 3 | 24 | 105.57 |
CC1=CSC(=C1)S(=O)(=O)CCC=O | Cc1csc(S(=O)(=O)CCC=O)c1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1ccsc1 | 218.299 | 51.7898 | 1.41922 | 4 | 0 | 23 | 51.21 |
CONC(=O)C1=CN=C(S1)N1CC1 | CONC(=O)c1cnc(N2CC2)s1 | false | CCCC(C)C1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 199.235 | 48.8022 | 0.2543 | 5 | 1 | 22 | 54.23 |
O=S1(=O)OC2C1C1C3CCN1C2C3 | O=S1(=O)OC2C3CC4CCN3C4C21 | false | CC1(C)CC2C3CC4CCC3C4C21 | O=S1(=O)OC2C3CC4CCN3C4C21 | 201.247 | 44.5868 | -0.44 | 4 | 0 | 24 | 46.61 |
CC1ONC(=S)NC2CNCCC12 | CC1ONC(=S)NC2CNCCC21 | false | CC1CCC(C)C2CCCCC2C1 | S=C1NOCC2CCNCC2N1 | 201.295 | 54.1811 | -0.2377 | 3 | 3 | 28 | 45.32 |
CC1=CC2=CC3=C(SN=C3N)N2C1 | CC1=Cc2cc3c(N)nsc3n2C1 | false | CC1CC2CC3C(C)CCC3C2C1 | C1=Cc2cc3cnsc3n2C1 | 191.259 | 55.6734 | 2.0969 | 4 | 1 | 22 | 43.84 |
CCOCC(C)(C)C1=C(C)SC=N1 | CCOCC(C)(C)c1ncsc1C | false | CCCCC(C)(C)C1CCCC1C | c1cscn1 | 199.319 | 56.37 | 2.76562 | 3 | 0 | 30 | 22.12 |
CONC=CC1=CSC=C1C=NO | CONC=Cc1cscc1C=NO | false | CCCCCC1CCCC1CCC | c1ccsc1 | 198.247 | 52.8782 | 1.6779 | 5 | 2 | 23 | 53.85 |
O=S(=O)(OC1=CCC(C1)C#C)C#C | C#CC1CC=C(OS(=O)(=O)C#C)C1 | false | CCC1CCC(CC(C)(C)CC)C1 | C1=CCCC1 | 196.227 | 48.4778 | 0.8506 | 3 | 0 | 21 | 43.37 |
CC1N(N)C(=N)OC2=C(N)SC=C12 | CC1c2csc(N)c2OC(=N)N1N | false | CC1CC2C(C)CCC2C(C)C1C | N=C1NCc2cscc2O1 | 198.251 | 51.5275 | 0.89417 | 5 | 3 | 23 | 88.36 |
CC=NN=C1COC2=CSN=C2C1 | CC=NN=C1COc2csnc2C1 | false | CCCCC1CCC2CCCC2C1 | N=C1COc2csnc2C1 | 195.247 | 52.914 | 1.5247 | 5 | 0 | 22 | 46.84 |
NC(=N)ONS(=O)(=O)C=CC1CO1 | N=C(N)ONS(=O)(=O)C=CC1CO1 | false | CC(C)CCC(C)(C)CCC1CC1 | C1CO1 | 207.211 | 43.9346 | -1.35663 | 5 | 3 | 22 | 117.8 |
CC1(CC2=CN=NS2)C=NNC1=O | CC1(Cc2cnns2)C=NNC1=O | false | CC1CCCC1(C)CC1CCCC1 | O=C1NN=CC1Cc1cnns1 | 196.235 | 48.3547 | 0.2025 | 5 | 1 | 21 | 67.24 |
CNC(=O)C1NCC2=C1SC(=O)N2 | CNC(=O)C1NCc2[nH]c(=O)sc21 | false | CCC(C)C1CCC2CC(C)CC21 | O=c1[nH]c2c(s1)CNC2 | 199.235 | 48.5871 | -0.6733 | 4 | 3 | 22 | 73.99 |
CN1CCC1(CS(O)(=O)=O)C(N)=O | CN1CCC1(CS(=O)(=O)O)C(N)=O | false | CC(C)C1(CC(C)(C)C)CCC1C | C1CNC1 | 208.239 | 45.588 | -1.5662 | 4 | 2 | 25 | 100.7 |
C=NN(C=O)C=CCS(=O)(=O)C#C | C#CS(=O)(=O)CC=CN(C=O)N=C | false | CCC(CC)CCCC(C)(C)CC | 200.219 | 49.2118 | -0.4204 | 4 | 0 | 21 | 66.81 | |
CNC1=C(C)SC2=C1C1(O)CN2C1 | CNc1c(C)sc2c1C1(O)CN2C1 | false | CCC1C(C)CC2C3CC(C)(C3)C12 | c1cc2c(s1)N1CC2C1 | 196.275 | 54.7125 | 1.11942 | 4 | 2 | 25 | 35.5 |
CN(C=CC=C)C(=S)NC(=O)C=O | C=CC=CN(C)C(=S)NC(=O)C=O | false | CCCCC(C)C(C)CC(C)CC | 198.247 | 53.9047 | 0.2179 | 3 | 1 | 23 | 49.41 | |
CNC1C(C=O)C(C1=O)S(N)(=O)=O | CNC1C(=O)C(S(N)(=O)=O)C1C=O | false | CCC1C(C)C(C(C)(C)C)C1CC | O=C1CCC1 | 206.223 | 44.3039 | -2.3707 | 5 | 2 | 23 | 106.33 |
O=CC(CCC1=CN=CS1)CC#C | C#CCC(C=O)CCc1cncs1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 193.271 | 53.439 | 1.9141 | 3 | 0 | 24 | 29.96 |
CC1=NNC2(CS(=O)(=O)C2)CC1O | CC1=NNC2(CC1O)CS(=O)(=O)C2 | false | CC1CCC2(CC1C)CC(C)(C)C2 | O=S1(=O)CC2(CCC=NN2)C1 | 204.251 | 48.2533 | -1.1163 | 5 | 2 | 25 | 78.76 |
O=S1(=O)OCC1(C#C)C1=COCC1 | C#CC1(C2=COCC2)COS1(=O)=O | false | CCC1(C2CCCC2)CCC1(C)C | O=S1(=O)OCC1C1=COCC1 | 200.215 | 45.0878 | 0.0226 | 4 | 0 | 21 | 52.6 |
NN=C(C#C)C1=CSC(OC=O)=C1 | C#CC(=NN)c1csc(OC=O)c1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 194.215 | 50.5684 | 0.5793 | 5 | 1 | 19 | 64.68 |
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