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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CC1=NC(=O)SN1CCC=C | C=CCCn1sc(=O)nc1C=NN | false | CCCCC1CC(C)CC1CCC | O=c1nc[nH]s1 | 198.251 | 52.9694 | 0.1735 | 6 | 1 | 23 | 73.27 |
CC1=C2CNCC2N(N)C(=S)NC1 | CC1=C2CNCC2N(N)C(=S)NC1 | true | CC1CCC(C)C2CCCC2C1C | S=C1NCC=C2CNCC2N1 | 198.295 | 55.9848 | -0.6615 | 3 | 3 | 27 | 53.32 |
COC1OCS(=O)(=O)NC11CNC1 | COC1OCS(=O)(=O)NC12CNC2 | false | CCC1CCC(C)(C)CC12CCC2 | O=S1(=O)COCC2(CNC2)N1 | 208.239 | 44.4052 | -1.792 | 5 | 2 | 25 | 76.66 |
CC1=CC2=C(S1)C=C(C#N)N2C=O | Cc1cc2c(cc(C#N)n2C=O)s1 | false | CCC1CC2CC(C)CC2C1CC | c1cc2sccc2[nH]1 | 190.227 | 51.4155 | 1.9212 | 4 | 0 | 19 | 45.79 |
COCC(C)(OC)C1=NSN=C1N | COCC(C)(OC)c1nsnc1N | false | CCCC(C)(CC)C1CCCC1C | c1cnsn1 | 203.267 | 50.5584 | 0.6283 | 6 | 1 | 26 | 70.26 |
CC(C)CCC(NC(N)=S)=CC#N | CC(C)CCC(=CC#N)NC(N)=S | false | CCCC(CCC(C)C)CC(C)C | 197.307 | 57.6891 | 1.66328 | 2 | 2 | 28 | 61.84 | |
CC1=C2NC(=S)N(N)CC2NCC1 | CC1=C2NC(=S)N(N)CC2NCC1 | true | CC1CC2CCCC(C)C2CC1C | S=C1NCC2NCCC=C2N1 | 198.295 | 55.7348 | -0.3139 | 3 | 3 | 27 | 53.32 |
CC1N=CN(NS(=O)(=O)C#C)C1=O | C#CS(=O)(=O)NN1C=NC(C)C1=O | false | CCC(C)(C)CC1CCC(C)C1C | O=C1CN=CN1 | 201.207 | 45.6885 | -1.3295 | 4 | 1 | 20 | 78.84 |
CC1=C(C)OS(=O)(=O)COC=CC1 | CC1=C(C)OS(=O)(=O)COC=CC1 | true | CC1CCCCCC(C)(C)CC1C | O=S1(=O)COC=CCC=CO1 | 204.247 | 48.0878 | 1.5182 | 4 | 0 | 25 | 52.6 |
CC=CC1=NSC(=N1)C(=O)NC=O | CC=Cc1nsc(C(=O)NC=O)n1 | false | CCCC1CCC(C(C)CCC)C1 | c1ncsn1 | 197.219 | 48.1472 | 0.4574 | 5 | 1 | 20 | 71.95 |
CN1CCC2CNC(=N)N2S1(=O)=O | CN1CCC2CNC(=N)N2S1(=O)=O | true | CC1CCC2CCC(C)C(C)(C)C12 | N=C1NCC2CCNS(=O)(=O)N12 | 204.255 | 47.5232 | -1.22473 | 3 | 2 | 25 | 76.5 |
OC(CC=CC#C)C1CS(=O)(=O)C1 | C#CC=CCC(O)C1CS(=O)(=O)C1 | false | CCCCCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 200.259 | 50.7406 | -0.0286 | 3 | 1 | 25 | 54.37 |
NN=CN1CCS(=O)(=O)N1CC=C | C=CCN1N(C=NN)CCS1(=O)=O | false | CCCC1CCC(C)(C)C1CCC | O=S1(=O)CCNN1 | 204.255 | 50.0752 | -1.0632 | 4 | 1 | 25 | 79 |
OC1CNCC(OC2=NSC=N2)=C1 | OC1C=C(Oc2ncsn2)CNC1 | false | CC1CCCC(CC2CCCC2)C1 | C1=C(Oc2ncsn2)CNCC1 | 199.235 | 47.4965 | -0.2351 | 6 | 2 | 22 | 67.27 |
CC1=CC=CC(C1)N1CS(=O)(=O)C1 | CC1=CC=CC(N2CS(=O)(=O)C2)C1 | false | CC1CCCC(C2CC(C)(C)C2)C1 | O=S1(=O)CN(C2C=CC=CC2)C1 | 199.275 | 51.7948 | 0.9066 | 3 | 0 | 26 | 37.38 |
OC(C#N)C#CCN=C1NN=CS1 | N#CC(O)C#CCN=c1[nH]ncs1 | false | CCC(C)CCCCC1CCCC1 | N=c1[nH]ncs1 | 194.219 | 46.2905 | -0.74022 | 5 | 2 | 19 | 85.06 |
CC(C)=CS(=O)(=O)N1C2CC1C=C2 | CC(C)=CS(=O)(=O)N1C2C=CC1C2 | false | CC(C)CC(C)(C)C1C2CCC1C2 | C1=CC2CC1N2 | 199.275 | 51.5228 | 1.2526 | 2 | 0 | 26 | 37.38 |
O=CC12NC(C=C1)S(=O)(=O)N1CC21 | O=CC12C=CC(N1)S(=O)(=O)N1CC12 | false | CCC12CCC(C1)C(C)(C)C1CC12 | O=S1(=O)C2C=CC(N2)C2CN21 | 200.219 | 44.2725 | -1.5628 | 4 | 1 | 21 | 66.25 |
CNC1C(C)S(=O)(=O)N(C)NC1=O | CNC1C(=O)NN(C)S(=O)(=O)C1C | false | CCC1C(C)CC(C)C(C)(C)C1C | O=C1CCS(=O)(=O)NN1 | 207.255 | 47.1352 | -1.7307 | 4 | 2 | 26 | 78.51 |
OC1C2CC(C2)OC2=C(O)SN=C12 | Oc1snc2c1OC1CC(C1)C2O | false | CC1CCC2C(C)C3CC(C3)CC12 | c1snc2c1OC1CC(C2)C1 | 199.231 | 45.8786 | 1.0531 | 5 | 2 | 22 | 62.58 |
CC12CC3OC1S(=O)(=O)CC1C3C21 | CC12CC3OC1S(=O)(=O)CC1C3C12 | false | CC1(C)CC2C3C4CC1C(C)(C4)C23 | O=S1(=O)CC2C3C4CC(C23)C1O4 | 200.259 | 45.6418 | 0.4119 | 3 | 0 | 25 | 43.37 |
CCC1(CN1)C(C)S(=O)(=O)C1CC1 | CCC1(C(C)S(=O)(=O)C2CC2)CN1 | false | CCC1(C(C)C(C)(C)C2CC2)CC1 | O=S(=O)(CC1CN1)C1CC1 | 203.307 | 52.4285 | 0.7041 | 3 | 1 | 30 | 56.08 |
CN1SC(=O)N=C1C(N)C(C)(C)N | Cn1sc(=O)nc1C(N)C(C)(C)N | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | O=c1nc[nH]s1 | 202.283 | 52.5498 | -0.4211 | 6 | 2 | 27 | 86.93 |
OCC12CCS(=O)(=O)N1C(=C)OC2 | C=C1OCC2(CO)CCS(=O)(=O)N12 | false | CCC12CCC(C)C1C(C)(C)CC2 | C=C1OCC2CCS(=O)(=O)N12 | 205.235 | 45.1516 | -0.7456 | 4 | 1 | 24 | 66.84 |
CCC1=NC2=C(N1)N(C=N)C=C2Cl | CCc1nc2c(Cl)cn(C=N)c2[nH]1 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2nc[nH]c2[nH]1 | 196.641 | 52.6534 | 2.03537 | 3 | 2 | 22 | 57.46 |
CC(C)(C=C)C1=COC(=O)S1(=O)=O | C=CC(C)(C)C1=COC(=O)S1(=O)=O | false | CCC(C)(C)C1CCC(C)C1(C)C | O=C1OC=CS1(=O)=O | 202.231 | 47.4618 | 1.605 | 4 | 0 | 23 | 60.44 |
CC(C=C)N1C=C2SC=CC2=C1C | C=CC(C)n1cc2sccc2c1C | false | CCC(C)C1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 191.299 | 59.46 | 3.75822 | 2 | 0 | 26 | 4.93 |
CCN=C1SC=C2NCCCCN12 | CCN=c1scc2n1CCCCN2 | false | CCCC1CCC2CCCCCC12 | N=c1scc2n1CCCCN2 | 197.307 | 56.1367 | 1.6759 | 4 | 1 | 28 | 29.32 |
CNN1SC=C2N(C)C3CC3N=C12 | CNN1SC=C2C1=NC1CC1N2C | false | CCC1CCC2C(C)C3CC3CC12 | C1=C2NC3CC3N=C2NS1 | 196.279 | 53.9637 | 0.4108 | 5 | 1 | 25 | 30.87 |
CC1=NN2C(=N1)N1CC1CS2(=O)=O | Cc1nc2n(n1)S(=O)(=O)CC1CN21 | false | CC1CC2C3CC3CC(C)(C)C2C1 | O=S1(=O)CC2CN2c2ncnn21 | 200.223 | 45.0778 | -1.03338 | 6 | 0 | 21 | 67.86 |
CC(C)C(=N)NS(=O)(=O)C1CCO1 | CC(C)C(=N)NS(=O)(=O)C1CCO1 | true | CC(C)C(C)CC(C)(C)C1CCC1 | C1COC1 | 206.267 | 48.9772 | 0.28547 | 4 | 2 | 27 | 79.25 |
CNC1=C(C)N(C=O)C(=N)C=C1Cl | CNc1c(Cl)cc(=N)n(C=O)c1C | false | CCC1C(C)CC(C)C(CC)C1C | N=c1cccc[nH]1 | 199.641 | 51.7289 | 1.00939 | 4 | 2 | 23 | 57.88 |
CCCN(C)NS(=O)(=O)CC=CC | CC=CCS(=O)(=O)NN(C)CCC | false | CCCCC(C)(C)CC(C)CCC | 206.311 | 54.6575 | 0.7387 | 3 | 1 | 31 | 49.41 | |
CC1CCS(=O)(=O)NCC1CC#C | C#CCC1CNS(=O)(=O)CCC1C | false | CCCC1CCC(C)(C)CCC1C | O=S1(=O)CCCCCN1 | 201.291 | 52.5105 | 0.5851 | 2 | 1 | 28 | 46.17 |
ClC1=C2CNCC=COC1=CC=N2 | Clc1c2ccnc1CNCC=CO2 | false | CC1C2CCCCCCC1CCC2 | C1=COc2ccnc(c2)CNC1 | 196.637 | 50.7217 | 1.7307 | 3 | 1 | 22 | 34.15 |
CCOC1=C2C=NS(=O)(=O)C2=NS1 | CCOc1snc2c1C=NS2(=O)=O | false | CCCC1CCC2C1CCC2(C)C | O=S1(=O)N=Cc2csnc21 | 218.259 | 48.0628 | 0.663 | 5 | 0 | 19 | 68.62 |
CC1(C)NC1(C)S(=O)(=O)NNC=O | CC1(C)NC1(C)S(=O)(=O)NNC=O | true | CCCCC(C)(C)C1(C)CC1(C)C | C1CN1 | 207.255 | 46.8749 | -1.3352 | 4 | 3 | 26 | 97.21 |
CON(C=C1CCOC=C1)C(N)=S | CON(C=C1C=COCC1)C(N)=S | false | CCC(CC1CCCCC1)C(C)C | C=C1C=COCC1 | 200.263 | 53.4254 | 0.9113 | 3 | 1 | 25 | 47.72 |
CC12CC1C(=C)C=NN2C(=S)NN | C=C1C=NN(C(=S)NN)C2(C)CC12 | false | CCC(C)C1CCC(C)C2CC12C | C=C1C=NNC2CC12 | 196.279 | 55.9041 | 0.3708 | 3 | 2 | 25 | 53.65 |
S=C1NCC(CN1)C1C2COCC12 | S=C1NCC(C2C3COCC32)CN1 | false | CC1CCC(C2C3CCCC32)CC1 | S=C1NCC(C2C3COCC32)CN1 | 198.291 | 53.3824 | -0.0273 | 2 | 2 | 27 | 33.29 |
CN1N=CNC2C1CC2S(O)(=O)=O | CN1N=CNC2C1CC2S(=O)(=O)O | false | CC1CCCC2C1CC2C(C)(C)C | C1=NNC2CCC2N1 | 205.239 | 46.9203 | -1.138 | 5 | 2 | 24 | 82 |
ONS(=O)(=O)C1CON2C=NC=C12 | O=S(=O)(NO)C1COn2cncc21 | false | CCC(C)(C)C1CCC2CCCC21 | c1ncn2c1CCO2 | 205.195 | 40.257 | -1.325 | 6 | 2 | 20 | 93.45 |
N=CN1OCC2=C1N1SC=NC1=C2 | N=CN1OCc2cc3ncsn3c21 | false | CCC1CCC2CC3CCCC3C12 | c1nc2cc3c(n2s1)NOC3 | 194.219 | 49.1207 | 1.25447 | 5 | 1 | 19 | 53.62 |
NS(=O)(=O)N1CC2NC(C=C1)C2O | NS(=O)(=O)N1C=CC2NC(C1)C2O | false | CC1C2CCC(C(C)(C)C)CC1C2 | C1=CC2CC(CN1)N2 | 205.239 | 45.6717 | -2.2795 | 4 | 3 | 24 | 95.66 |
CC(=O)CS(=O)(=O)C=C(N)CC#N | CC(=O)CS(=O)(=O)C=C(N)CC#N | true | CCCC(C)CC(C)(C)CC(C)C | 202.235 | 46.9682 | -0.29602 | 5 | 1 | 23 | 101.02 | |
CS(=O)(=O)C1CC11CN=CN1C=N | CS(=O)(=O)C1CC12CN=CN2C=N | false | CCC1CCCC12CC2C(C)(C)C | C1=NCC2(CC2)N1 | 201.251 | 49.9615 | -0.50693 | 4 | 1 | 24 | 73.59 |
C=C1OCOC(CC=O)CS1(=O)=O | C=C1OCOC(CC=O)CS1(=O)=O | true | CCCC1CCCC(C)C(C)(C)C1 | C=C1OCOCCS1(=O)=O | 206.219 | 44.4328 | -0.1657 | 5 | 0 | 23 | 69.67 |
CC1OC2=CC3CC(C2=C1)S3(=O)=O | CC1C=C2C(=CC3CC2S3(=O)=O)O1 | false | CC1CC2CC3CC(C2C1)C3(C)C | O=S1(=O)C2C=C3OCC=C3C1C2 | 198.243 | 47.8258 | 0.7847 | 3 | 0 | 23 | 43.37 |
CC12CNC3=C(N=NS3)C1CCO2 | CC12CNc3snnc3C1CCO2 | false | CC12CCCC1C1CCCC1CC2 | C1CC2c3nnsc3NCC2O1 | 197.263 | 50.1137 | 1.2262 | 5 | 1 | 24 | 47.04 |
C(CC1=CN=CS1)C1CC2CC1C2 | c1ncc(CCC2CC3CC2C3)s1 | false | C1CCC(CCC2CC3CC2C3)C1 | c1ncc(CCC2CC3CC2C3)s1 | 193.315 | 54.756 | 3.1218 | 2 | 0 | 28 | 12.89 |
CN1C(O)=C(Cl)C2=C1CC(N)CC2 | Cn1c(O)c(Cl)c2c1CC(N)CC2 | false | CC1CCC2C(C)C(C)C(C)C2C1 | c1cc2c([nH]1)CCCC2 | 200.669 | 52.0882 | 1.2001 | 3 | 2 | 26 | 51.18 |
CCC(C=CNC(=S)N1CC1)=NO | CCC(C=CNC(=S)N1CC1)=NO | true | CCC(CC)CCCC(C)C1CC1 | C1CN1 | 199.279 | 55.9592 | 0.9304 | 3 | 2 | 26 | 47.63 |
CC=C(OC(C)=C)N(N)S(N)(=O)=O | C=C(C)OC(=CC)N(N)S(N)(=O)=O | false | CCC(CC(C)C)C(C)C(C)(C)C | 207.255 | 48.7896 | -0.2229 | 4 | 2 | 26 | 98.65 | |
CC(=C)OC1C2OC2C2=C1SN=C2 | C=C(C)OC1c2sncc2C2OC21 | false | CC(C)CC1C2CCCC2C2CC12 | c1nsc2c1C1OC1C2 | 195.243 | 48.368 | 2.1879 | 4 | 0 | 22 | 34.65 |
O=S1(=O)C2C3CCC1C3N2C1CC1 | O=S1(=O)C2CCC3C2N(C2CC2)C31 | false | CC1(C)C2CCC3C2C(C2CC2)C31 | O=S1(=O)C2CCC3C2N(C2CC2)C31 | 199.275 | 47.8688 | 0.3661 | 3 | 0 | 26 | 37.38 |
NC1CC(CNC(N)=S)C(=C)C1O | C=C1C(CNC(N)=S)CC(N)C1O | false | CC(C)CCC1CC(C)C(C)C1C | C=C1CCCC1 | 201.295 | 56.0173 | -0.9161 | 3 | 4 | 28 | 84.3 |
C=C1C(=NC2=C1N=CS2)C1COC1 | C=C1C(C2COC2)=Nc2scnc21 | false | CC1C2CCCC2CC1C1CCC1 | C=C1C(C2COC2)=Nc2scnc21 | 192.243 | 52.552 | 1.8888 | 4 | 0 | 21 | 34.48 |
ClC1=CC=C(N=C1C=O)C(=C)C#N | C=C(C#N)c1ccc(Cl)c(C=O)n1 | false | CCC(C)C1CCC(C)C(CC)C1 | c1ccncc1 | 192.605 | 49.2815 | 2.08428 | 3 | 0 | 18 | 53.75 |
CCC1=NC2=C(CC(C)C=C2C)S1 | CCc1nc2c(s1)CC(C)C=C2C | false | CCC1CC2CC(C)CC(C)C2C1 | C1=Cc2ncsc2CC1 | 193.315 | 58.011 | 3.301 | 2 | 0 | 28 | 12.89 |
COCC1=NSC2=C1C1OC2C1C | COCc1nsc2c1C1OC2C1C | false | CCCC1CCC2C3CC(C3C)C12 | c1nsc2c1C1CC2O1 | 197.259 | 48.558 | 2.0516 | 4 | 0 | 24 | 31.35 |
C=CC1=CSC(=O)N1C1=CCOC1 | C=Cc1csc(=O)n1C1=CCOC1 | false | CCC1CCC(C)C1C1CCCC1 | O=c1sccn1C1=CCOC1 | 195.243 | 53.762 | 1.4239 | 4 | 0 | 22 | 31.23 |
CC1=C(Cl)C(=CN1)C(=O)C(C)(C)O | Cc1[nH]cc(C(=O)C(C)(C)O)c1Cl | false | CC1CCC(C(C)C(C)(C)C)C1C | c1cc[nH]c1 | 201.653 | 51.168 | 1.93012 | 2 | 2 | 25 | 53.09 |
CN1C2=CC(C)=CC2C(=C)NC1=S | C=C1NC(=S)N(C)C2=CC(C)=CC12 | false | CC1CC2C(C)CC(C)C(C)C2C1 | C=C1NC(=S)NC2=CC=CC12 | 192.287 | 57.9667 | 1.78 | 1 | 1 | 25 | 15.27 |
CCCC1=NC(=N)N(S1)N=CCO | CCCc1nc(=N)n(N=CCO)s1 | false | CCCCC1CC(CCC)CC1C | N=c1ncs[nH]1 | 200.267 | 50.9295 | 0.20277 | 6 | 2 | 25 | 74.26 |
CC12OC(C1=O)C1=C(C=C2)N=NS1 | CC12C=Cc3nnsc3C(O1)C2=O | false | CC1C2CC1(C)CCC1CCCC12 | O=C1C2C=Cc3nnsc3C1O2 | 194.215 | 46.181 | 0.964 | 5 | 0 | 19 | 52.08 |
NCC1=NCC2=C(ON1)SC(O)=C2 | NCC1=NCc2cc(O)sc2ON1 | false | CCC1CCC2CC(C)CC2CC1 | C1=NCc2ccsc2ON1 | 199.235 | 49.9409 | 0.2079 | 6 | 3 | 22 | 79.87 |
OC(=O)C1=C(Cl)C=C(O)C(=N)C=C1 | N=c1ccc(C(=O)O)c(Cl)cc1O | false | CC(C)C1CCC(C)C(C)CC1C | N=c1cccccc1 | 199.593 | 45.9308 | 1.22327 | 3 | 3 | 19 | 81.38 |
CCC(=O)OC1CC1C1=CN=CS1 | CCC(=O)OC1CC1c1cncs1 | false | CCC(C)CC1CC1C1CCCC1 | c1ncc(C2CC2)s1 | 197.259 | 49.643 | 1.9522 | 4 | 0 | 24 | 39.19 |
CC1OS(=O)(=O)C2CC(C=C1)N2C | CC1C=CC2CC(N2C)S(=O)(=O)O1 | false | CC1CCC2CC(C2C)C(C)(C)C1 | O=S1(=O)OCC=CC2CC1N2 | 203.263 | 48.5628 | 0.3213 | 4 | 0 | 26 | 46.61 |
COC1=NC2=C(N1O)C(C=O)=CS2 | COc1nc2scc(C=O)c2n1O | false | CCC1CC2CCC(CC)C2C1C | c1nc2sccc2[nH]1 | 198.203 | 46.734 | 1.1562 | 6 | 1 | 19 | 64.35 |
NC1C(=CC2CN2)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(N)C1=CC1CN1 | false | CC1CC(C)(C)C(C)C1CC1CC1 | C=C1NS(=O)(=O)CC1=CC1CN1 | 201.251 | 49.0446 | -1.3839 | 4 | 3 | 24 | 94.13 |
C1C2CCC3C1NC2C1=C3C=CS1 | c1cc2c(s1)C1NC3CC1CCC23 | false | C1CC2C3CCC4CC3CC4C2C1 | c1cc2c(s1)C1NC3CC1CCC23 | 191.299 | 54.0657 | 2.6583 | 2 | 1 | 26 | 12.03 |
CC(O)(C1CCCCN1)S(O)(=O)=O | CC(O)(C1CCCCN1)S(=O)(=O)O | false | CC(C)(C)C(C)(C)C1CCCCC1 | C1CCNCC1 | 209.267 | 47.8141 | -0.2752 | 4 | 3 | 28 | 86.63 |
C=CCCC12CN1S(=O)(=O)NOC2 | C=CCCC12CONS(=O)(=O)N1C2 | false | CCCCC12CCCC(C)(C)C1C2 | O=S1(=O)NOCC2CN21 | 204.251 | 46.8755 | -0.2134 | 3 | 1 | 25 | 58.41 |
C1N=C2NC(OC3=COC1=C3)=NS2 | c1oc2cc1OC1=NSC(=NC2)N1 | false | C1CC2CCC(C2)CC2CCC1C2 | c1oc2cc1OC1=NSC(=NC2)N1 | 195.203 | 48.6367 | 1.1354 | 6 | 1 | 18 | 59.12 |
CCC1C(O)C2CCS(=O)(=O)NN12 | CCC1C(O)C2CCS(=O)(=O)NN12 | true | CCC1C(C)C2CCC(C)(C)CC12 | O=S1(=O)CCC2CCN2N1 | 206.267 | 47.2523 | -0.9518 | 4 | 2 | 27 | 69.64 |
CCC12C3OC1C(CS2(=O)=O)C3C | CCC12C3OC1C(CS2(=O)=O)C3C | true | CCC12C3CC1C(CC2(C)C)C3C | O=S1(=O)CC2CC3OC2C31 | 202.275 | 48.1238 | 0.5969 | 3 | 0 | 27 | 43.37 |
CC1=C2OCC3=C(N=CS3)N2N=C1 | Cc1cnn2c1OCc1scnc1-2 | false | CC1CCC2C1CCC1CCCC12 | c1cc2n(n1)-c1ncsc1CO2 | 193.231 | 48.305 | 1.52962 | 5 | 0 | 20 | 39.94 |
CNC1CC11CN(O)S(=O)(=O)N1O | CNC1CC12CN(O)S(=O)(=O)N2O | false | CCC1CC12CC(C)C(C)(C)C2C | O=S1(=O)NCC2(CC2)N1 | 209.227 | 41.2335 | -1.6423 | 5 | 3 | 24 | 93.11 |
CC(ON1SC(=O)C=C1)C1COC1 | CC(On1ccc(=O)s1)C1COC1 | false | CC1CCC(CC(C)C2CCC2)C1 | O=c1ccn(OCC2COC2)s1 | 201.247 | 48.93 | 0.3733 | 5 | 0 | 24 | 40.46 |
CN1CC2(C)CC(N=CN2)S1(=O)=O | CN1CC2(C)CC(N=CN2)S1(=O)=O | true | CC1CC2(C)CCCC(C2)C1(C)C | O=S1(=O)NCC2CC1N=CN2 | 203.267 | 49.9875 | -0.632 | 4 | 1 | 26 | 61.77 |
CNC(=S)N(N)C=NCCC1CC1 | CNC(=S)N(N)C=NCCC1CC1 | true | CCC(C)C(C)CCCCC1CC1 | C1CC1 | 200.311 | 58.3841 | 0.4948 | 3 | 2 | 29 | 53.65 |
OC(C1CNN=CO1)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C1CNN=CO1 | false | CCC(C)(C)C(C)C1CCCCC1 | C1=NNCCO1 | 206.223 | 46.4913 | -1.2052 | 6 | 2 | 23 | 87.99 |
CNCC1C2OC3=C(NSC3=N)C12 | CNCC1C2Oc3c([nH]sc3=N)C12 | false | CCCC1C2CC3C(C)CCC3C12 | N=c1s[nH]c2c1OC1CC21 | 197.263 | 49.0981 | 0.24947 | 4 | 3 | 24 | 60.9 |
COCC1(CCC1)S(=O)(=O)C(C)O | COCC1(S(=O)(=O)C(C)O)CCC1 | false | CCCC1(C(C)(C)C(C)C)CCC1 | C1CCC1 | 208.279 | 49.0586 | 0.3086 | 4 | 1 | 29 | 63.6 |
CCC=C1C(N)CN2SC(=O)N=C12 | CCC=C1c2nc(=O)sn2CC1N | false | CCCC1C(C)CC2CC(C)CC21 | C=C1CCn2sc(=O)nc21 | 197.263 | 52.6174 | 0.4391 | 5 | 1 | 24 | 60.91 |
NC1COCCC1N1C=NSC1=O | NC1COCCC1n1cnsc1=O | false | CC1CCCCC1C1CCCC1C | O=c1sncn1C1CCOCC1 | 201.251 | 48.8224 | -0.4065 | 6 | 1 | 24 | 70.14 |
CCS(=O)(=O)OC1=CCC(=O)N1N | CCS(=O)(=O)OC1=CCC(=O)N1N | true | CCC(C)(C)CC1CCC(C)C1C | O=C1CC=CN1 | 206.223 | 44.2792 | -0.6999 | 5 | 1 | 23 | 89.7 |
NC12CC3C1COC2C1=C3N=NS1 | NC12CC3c4nnsc4C1OCC32 | false | CC12CC3C4CCCC4C1CCC32 | C1OC2c3snnc3C3CC2C13 | 195.247 | 46.3684 | 0.424 | 5 | 1 | 22 | 61.03 |
COC(C=C)C1=CCONC(=S)N1 | C=CC(OC)C1=CCONC(=S)N1 | false | CCC(CC)C1CCCCC(C)C1 | S=C1NC=CCON1 | 200.263 | 53.8984 | 0.4806 | 3 | 2 | 25 | 42.52 |
CCC1=NC2=C(CC=CC(=O)O2)S1 | CCc1nc2c(s1)CC=CC(=O)O2 | false | CCC1CC2CCCC(C)CC2C1 | O=C1C=CCc2scnc2O1 | 195.243 | 49.971 | 1.7232 | 4 | 0 | 22 | 39.19 |
CC1CN1C(=N)OC1=CSC(=N)N1 | CC1CN1C(=N)Oc1csc(=N)[nH]1 | false | CC1CCC(CC(C)C2CC2C)C1 | N=C(Oc1csc(=N)[nH]1)N1CC1 | 198.251 | 49.0471 | 0.57334 | 4 | 3 | 23 | 75.73 |
CC1(CO)C2CS(=O)(=O)C=CNC12 | CC1(CO)C2CS(=O)(=O)C=CNC21 | false | CCC1(C)C2CCCC(C)(C)CC21 | O=S1(=O)C=CNC2CC2C1 | 203.263 | 48.5333 | -0.5274 | 4 | 2 | 26 | 66.4 |
COC12CC(C1)C(C)C1=CSC=C21 | COC12CC(C1)C(C)c1cscc12 | false | CCC12CC(C1)C(C)C1CCCC12 | c1scc2c1CC1CC2C1 | 194.299 | 54.145 | 3.1169 | 2 | 0 | 27 | 9.23 |
O=C1NN=C(S1)C12CCC(N1)C=C2 | O=c1[nH]nc(C23C=CC(CC2)N3)s1 | false | CC1CCC(C23CCC(CC2)C3)C1 | O=c1[nH]nc(C23C=CC(CC2)N3)s1 | 195.247 | 49.7104 | 0.3485 | 4 | 2 | 22 | 57.78 |
CCCOCC#CC1=NC(C)=NS1 | CCCOCC#Cc1nc(C)ns1 | false | CCCCCCCC1CCC(C)C1 | c1ncsn1 | 196.275 | 52.634 | 1.62462 | 4 | 0 | 25 | 35.01 |
CC1C(=N)N(C)C(=S)N(N=C)C1=O | C=NN1C(=O)C(C)C(=N)N(C)C1=S | false | CCC1C(C)C(C)C(C)C(C)C1C | N=C1CC(=O)NC(=S)N1 | 198.251 | 53.6467 | 0.27427 | 4 | 1 | 23 | 59.76 |
NCC(=C)C1=C(NSC1=N)C1CO1 | C=C(CN)c1c(C2CO2)[nH]sc1=N | false | CCC(C)C1C(C)CCC1C1CC1 | N=c1cc(C2CO2)[nH]s1 | 197.263 | 51.3058 | 0.59887 | 4 | 3 | 24 | 78.19 |
OCCC1CC2CC(C1=C)S2(=O)=O | C=C1C(CCO)CC2CC1S2(=O)=O | false | CCCC1CC2CC(C1C)C2(C)C | C=C1CCC2CC1S2(=O)=O | 202.275 | 50.0626 | 0.5006 | 3 | 1 | 27 | 54.37 |
CNCCC(C(C)N)C1=NSN=C1 | CNCCC(c1cnsn1)C(C)N | false | CCCCC(C(C)C)C1CCCC1 | c1cnsn1 | 200.311 | 54.8431 | 0.5784 | 5 | 2 | 29 | 63.83 |
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