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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC2(CC=NN2)C2=C1C=NS2 | CC1CC2(CC=NN2)c2sncc21 | false | CC1CC2(CCCC2)C2CCCC12 | C1=NNC2(C1)CCc1cnsc12 | 193.275 | 53.0687 | 1.8247 | 4 | 1 | 24 | 37.28 |
CCS(=O)(=O)NC(C)=NNCC=O | CCS(=O)(=O)NC(C)=NNCC=O | true | CCCCCC(C)CC(C)(C)CC | 207.255 | 49.7722 | -0.9524 | 5 | 2 | 26 | 87.63 | |
ON1N=C2COCCC2=C(Cl)C1=N | N=c1c(Cl)c2c(nn1O)COCC2 | false | CC1CC2CCCCC2C(C)C1C | N=c1cc2c(n[nH]1)COCC2 | 201.613 | 43.6362 | 0.32597 | 5 | 2 | 21 | 71.13 |
C1CC2C(OC3=C2SN=N3)C=NO1 | C1=NOCCC2c3snnc3OC12 | false | C1CCC2CC3CCCC3C2CC1 | C1=NOCCC2c3snnc3OC12 | 197.219 | 46.127 | 0.7888 | 6 | 0 | 20 | 56.6 |
OCCC1COC2=C(N1)OC=C2Cl | OCCC1COc2c(Cl)coc2N1 | false | CCCC1CCC2C(C)CCC2C1 | c1cc2c(o1)NCCO2 | 203.625 | 48.3265 | 1.4883 | 4 | 2 | 23 | 54.63 |
CC1OC2(CCC2)CC(O)S1(=O)=O | CC1OC2(CCC2)CC(O)S1(=O)=O | true | CC1CC2(CCC2)CC(C)C1(C)C | O=S1(=O)CCC2(CCC2)OC1 | 206.263 | 46.6726 | 0.4086 | 4 | 1 | 27 | 63.6 |
CNC1CC1(C)CC1=NNC(=O)S1 | CNC1CC1(C)Cc1n[nH]c(=O)s1 | false | CCC1CC1(C)CC1CCC(C)C1 | O=c1[nH]nc(CC2CC2)s1 | 199.279 | 52.0104 | 0.3719 | 4 | 2 | 26 | 57.78 |
C=CC1OC2=C(SN=C12)C1CNC1 | C=CC1Oc2c1nsc2C1CNC1 | false | CCC1CC2C(C3CCC3)CCC12 | C1Oc2c1nsc2C1CNC1 | 194.259 | 51.2907 | 1.4494 | 4 | 1 | 23 | 34.15 |
COC(CC=O)C1=NSN=C1C=C | C=Cc1nsnc1C(CC=O)OC | false | CCCC(CC)C1CCCC1CC | c1cnsn1 | 198.247 | 50.431 | 1.4576 | 5 | 0 | 23 | 52.08 |
CN1CC2(C)NCC2ONC(=S)N1 | CN1CC2(C)NCC2ONC(=S)N1 | true | CC1CCC2CCC2(C)CC(C)C1 | S=C1NNCC2NCC2ON1 | 202.283 | 52.7801 | -1.027 | 4 | 3 | 27 | 48.56 |
CCC1=CC(O)C(N)C2=C1SN=C2 | CCC1=CC(O)C(N)c2cnsc21 | false | CCC1CC(C)C(C)C2CCCC12 | C1=Cc2sncc2CC1 | 196.275 | 53.3172 | 1.3108 | 4 | 2 | 25 | 59.14 |
CNC(=S)NNC(=O)C=CC(C)=O | CNC(=S)NNC(=O)C=CC(C)=O | true | CCC(C)CCC(C)CCC(C)C | 201.251 | 52.7571 | -0.7433 | 3 | 3 | 24 | 70.23 | |
CC1=CCC2NCS(=O)(=O)C=C2O1 | CC1=CCC2NCS(=O)(=O)C=C2O1 | true | CC1CCC2CCC(C)(C)CC2C1 | O=S1(=O)C=C2OC=CCC2NC1 | 201.247 | 48.2525 | 0.496 | 4 | 1 | 24 | 55.4 |
CC=C1CCOCS(=O)(=O)C1CO | CC=C1CCOCS(=O)(=O)C1CO | true | CCC1CCCCC(C)(C)C1CC | C=C1CCOCS(=O)(=O)C1 | 206.263 | 48.9866 | 0.0862 | 4 | 1 | 27 | 63.6 |
CC(C)C1=CC2=C(CC3CNC23)S1 | CC(C)c1cc2c(s1)CC1CNC21 | false | CC(C)C1CC2CC3CCC3C2C1 | c1cc2c(s1)CC1CNC21 | 193.315 | 56.3457 | 2.6881 | 2 | 1 | 28 | 12.03 |
CC1=CSC(=N1)C1C(=C)OCC1=O | C=C1OCC(=O)C1c1nc(C)cs1 | false | CC1CCC(C2C(C)CCC2C)C1 | C=C1OCC(=O)C1c1nccs1 | 195.243 | 49.691 | 1.64812 | 4 | 0 | 22 | 39.19 |
C=CC1C(OC=O)C=NNS1(=O)=O | C=CC1C(OC=O)C=NNS1(=O)=O | true | CCCC1CCCC(C)(C)C1CC | O=S1(=O)CCC=NN1 | 204.207 | 45.4695 | -0.9986 | 5 | 1 | 21 | 84.83 |
CC12C(N)C1C1CN2C1S(O)(=O)=O | CC12C(N)C1C1CN2C1S(=O)(=O)O | false | CC1C2C3CC(C3C(C)(C)C)C12C | C1C2C3CN(C3)C12 | 204.251 | 45.403 | -1.1385 | 4 | 2 | 25 | 83.63 |
CN1CC1C=C1CCN(N)S1(=O)=O | CN1CC1C=C1CCN(N)S1(=O)=O | true | CC1CC1CC1CCC(C)C1(C)C | O=S1(=O)NCCC1=CC1CN1 | 203.267 | 48.9312 | -0.9065 | 4 | 1 | 26 | 66.41 |
CCC1(C)NC2=C(SN=C12)C=CC | CC=Cc1snc2c1NC2(C)CC | false | CCCC1CCC2C1CC2(C)CC | c1snc2c1NC2 | 194.303 | 58.0877 | 3.2269 | 3 | 1 | 27 | 24.92 |
ClC1=C2N(C=C1)C(=N)C1=C2SC=N1 | N=C1c2ncsc2-c2c(Cl)ccn21 | false | CC1CCC2C(C)C3CCCC3C12 | N=C1c2ncsc2-c2cccn21 | 209.661 | 52.7767 | 2.45207 | 4 | 1 | 17 | 41.67 |
CNC(=S)N(OC)C(C)(C)C1CN1 | CNC(=S)N(OC)C(C)(C)C1CN1 | true | CCC(C)C(CC)C(C)(C)C1CC1 | C1CN1 | 203.311 | 56.3754 | 0.1045 | 3 | 2 | 30 | 46.44 |
O=S1(=O)CC=C(O1)C1=CCCCO1 | O=S1(=O)CC=C(C2=CCCCO2)O1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)CC=C(C2=CCCCO2)O1 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
CC1(CN2NS(=O)(=O)C3CC23)CC1 | CC1(CN2NS(=O)(=O)C3CC32)CC1 | false | CC1(CC2CC(C)(C)C3CC23)CC1 | O=S1(=O)NN(CC2CC2)C2CC21 | 202.279 | 48.2955 | 0.0774 | 3 | 1 | 27 | 49.41 |
CCC1(C)NCC(O)C2=CSN=C12 | CCC1(C)NCC(O)c2csnc21 | false | CCC1(C)CCC(C)C2CCCC21 | c1snc2c1CCNC2 | 198.291 | 52.7195 | 1.4049 | 4 | 2 | 27 | 45.15 |
OS(=O)(=O)C12CC3C1OCCC3N2 | O=S(=O)(O)C12CC3C(CCOC31)N2 | false | CC(C)(C)C12CC3CCCC1C3C2 | C1CC2NC3CC2C3O1 | 205.235 | 43.6673 | -0.6489 | 4 | 2 | 24 | 75.63 |
CC12C(CC=CS1(=O)=O)N2NC=O | CC12C(CC=CS1(=O)=O)N2NC=O | true | CCCC1C2CCCC(C)(C)C12C | O=S1(=O)C=CCC2NC21 | 202.235 | 45.9085 | -0.62 | 4 | 1 | 23 | 66.25 |
CNC1=NSC2=C1C1CC2C2OC12 | CNc1nsc2c1C1CC2C2OC12 | false | CCC1CCC2C3CC(C4CC34)C12 | c1nsc2c1C1CC2C2OC12 | 194.259 | 50.4207 | 1.5367 | 4 | 1 | 23 | 37.45 |
CC1=NN=CCC2=CC=C(CC1)S2 | CC1=NN=CCc2ccc(s2)CC1 | false | CC1CCCCC2CCC(CC1)C2 | C1=NN=CCc2ccc(s2)CC1 | 192.287 | 57.945 | 2.6835 | 3 | 0 | 25 | 24.72 |
NCC1=NC(CS(O)(=O)=O)C(=O)N1 | NCC1=NC(CS(=O)(=O)O)C(=O)N1 | false | CCC1CC(C)C(CC(C)(C)C)C1 | O=C1CN=CN1 | 207.211 | 44.8357 | -2.2702 | 5 | 3 | 22 | 121.85 |
CN1N=CC2C1=NC1=C2SC(=O)S1 | CN1N=CC2C1=Nc1sc(=O)sc12 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1sc2c(s1)C1C=NNC1=N2 | 211.271 | 54.557 | 1.2282 | 6 | 0 | 18 | 45.03 |
CC1OC(C)(C)C2C=CC1S2(=O)=O | CC1OC(C)(C)C2C=CC1S2(=O)=O | true | CC1CC(C)(C)C2CCC1C2(C)C | O=S1(=O)C2C=CC1COC2 | 202.275 | 50.2618 | 0.9055 | 3 | 0 | 27 | 43.37 |
NCCOCC(=C)CC1=NC=CS1 | C=C(COCCN)Cc1nccs1 | false | CCCCCC(C)CC1CCCC1 | c1cscn1 | 198.291 | 54.8314 | 1.2171 | 4 | 1 | 27 | 48.14 |
CC(C=C)C1CS(=O)(=O)C1CCO | C=CC(C)C1CS(=O)(=O)C1CCO | false | CCCC1C(C(C)CC)CC1(C)C | O=S1(=O)CCC1 | 204.291 | 52.1286 | 0.6041 | 3 | 1 | 29 | 54.37 |
NC1=CS(=O)(=O)C(=N)N(CC1)N=C | C=NN1CCC(N)=CS(=O)(=O)C1=N | false | CCC1CCC(C)CC(C)(C)C1C | N=C1NCCC=CS1(=O)=O | 202.239 | 49.7889 | -0.54263 | 5 | 2 | 23 | 99.61 |
CC1CCS(=O)(=O)C2(C)CC1(O)C2 | CC1CCS(=O)(=O)C2(C)CC1(O)C2 | true | CC1CCC(C)(C)C2(C)CC1(C)C2 | O=S1(=O)CCCC2CC1C2 | 204.291 | 50.1566 | 0.7246 | 3 | 1 | 29 | 54.37 |
COCC1NN(C)C(=S)N(C)C1=C | C=C1C(COC)NN(C)C(=S)N1C | false | CCCC1CC(C)C(C)C(C)C1C | C=C1CNNC(=S)N1 | 201.295 | 56.0637 | 0.1818 | 3 | 1 | 28 | 27.74 |
COC1(C=O)C(O)C(C)=CS1(=O)=O | COC1(C=O)C(O)C(C)=CS1(=O)=O | true | CCC1(CC)C(C)C(C)CC1(C)C | O=S1(=O)C=CCC1 | 206.219 | 44.4876 | -0.7789 | 5 | 1 | 23 | 80.67 |
O=C1CNS(=O)(=O)C(=O)CN=CN1 | O=C1CNS(=O)(=O)C(=O)CN=CN1 | true | CC1CCCCC(C)C(C)(C)CC1 | O=C1CNS(=O)(=O)C(=O)CN=CN1 | 205.195 | 43.4312 | -2.4095 | 5 | 2 | 20 | 104.7 |
C=CCNS(=O)(=O)C1=CCC(=N)N1 | C=CCNS(=O)(=O)C1=CCC(=N)N1 | true | CCCCC(C)(C)C1CCC(C)C1 | N=C1CC=CN1 | 201.251 | 50.6819 | -0.09623 | 3 | 3 | 24 | 82.05 |
COC1=CC=CC11CN(C1)C(N)=S | COC1=CC=CC12CN(C(N)=S)C2 | false | CCC1CCCC12CC(C(C)C)C2 | C1=CC2(C=C1)CNC2 | 196.275 | 55.0234 | 0.6321 | 2 | 1 | 25 | 38.49 |
CNC1=C(SC=C1)C(=O)OCCN | CNc1ccsc1C(=O)OCCN | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 200.263 | 53.2026 | 0.9053 | 5 | 2 | 25 | 64.35 |
CC(=C)C=CC(=O)CCS(O)(=O)=O | C=C(C)C=CC(=O)CCS(=O)(=O)O | false | CC(C)CCC(C)CCC(C)(C)C | 204.247 | 49.9936 | 0.9657 | 3 | 1 | 25 | 71.44 | |
CC1=C2CC(N)CNCCC(S1)=C2 | Cc1sc2cc1CC(N)CNCC2 | false | CC1CCCCC2CC(C)C(C1)C2 | c1sc2cc1CCCNCC2 | 196.319 | 57.3091 | 1.07202 | 3 | 2 | 29 | 38.05 |
CC=C(C(=N)NO)C1=CSN=C1N | CC=C(C(=N)NO)c1csnc1N | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 198.251 | 52.8263 | 1.08467 | 5 | 4 | 23 | 95.02 |
C#CC=CN1SC2=NOCCC2=N1 | C#CC=CN1N=C2CCON=C2S1 | false | CCCCC1CC2CCCCC2C1 | C1CC2=NNSC2=NO1 | 193.231 | 52.842 | 1.1869 | 5 | 0 | 20 | 37.19 |
N=C1CCN2N1C1CC(C1)S2(=O)=O | N=C1CCN2N1C1CC(C1)S2(=O)=O | true | CC1CCC2C1C1CC(C1)C2(C)C | N=C1CCN2N1C1CC(C1)S2(=O)=O | 201.251 | 46.6185 | -0.23923 | 3 | 1 | 24 | 64.47 |
C=CC1=C2C(=O)N(NC2=NS1)C=O | C=Cc1snc2[nH]n(C=O)c(=O)c12 | false | CCC1CC2CCC(CC)C2C1C | O=c1[nH][nH]c2nscc12 | 195.203 | 50.4702 | 0.4674 | 5 | 1 | 18 | 67.75 |
CC(C1=CC=NOC1)S(=O)(=O)NN | CC(C1=CC=NOC1)S(=O)(=O)NN | true | CCC(C)(C)C(C)C1CCCCC1 | C1=CCON=C1 | 205.239 | 48.2319 | -0.8896 | 5 | 2 | 24 | 93.78 |
CCCOC1=C(C=C(N)S1)N(C)C | CCCOc1sc(N)cc1N(C)C | false | CCCCC1CC(C)CC1C(C)C | c1ccsc1 | 200.307 | 58.8444 | 2.1851 | 4 | 1 | 29 | 38.49 |
NC(=S)N1OC(C=C)C2CCC=C12 | C=CC1ON(C(N)=S)C2=CCCC21 | false | CCC1CC(C(C)C)C2CCCC12 | C1=C2NOCC2CC1 | 196.275 | 54.5014 | 1.3257 | 2 | 1 | 25 | 38.49 |
CC(C)(O)C=CC1OCCS1(=O)=O | CC(C)(O)C=CC1OCCS1(=O)=O | true | CC(C)(C)CCC1CCCC1(C)C | O=S1(=O)CCOC1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
OC1CNC11C2CN2C2=C1C=NS2 | OC1CNC12c1cnsc1N1CC12 | false | CC1CCC12C1CCCC1C1CC12 | c1nsc2c1C1(CCN1)C1CN21 | 195.247 | 48.9355 | -0.4953 | 5 | 2 | 22 | 48.16 |
CC#CC1C(NC(=S)N1O)C1CO1 | CC#CC1C(C2CO2)NC(=S)N1O | false | CCCC1C(C)C(C)CC1C1CC1 | S=C1NCC(C2CO2)N1 | 198.247 | 50.1252 | -0.275 | 3 | 2 | 23 | 48.03 |
CC=CNC(=S)N1OC=C(O)C1=O | CC=CNC(=S)n1occ(O)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1cco[nH]1 | 200.219 | 50.5785 | 0.4031 | 5 | 2 | 21 | 67.4 |
CCN1C=NS(=O)(=O)C1C(C)C#N | CCN1C=NS(=O)(=O)C1C(C)C#N | true | CCC(C)C1C(CC)CCC1(C)C | O=S1(=O)CNC=N1 | 201.251 | 48.3568 | 0.16578 | 4 | 0 | 24 | 73.53 |
CC1=C(C=NN)C=NC2=C1C=CS2 | Cc1c(C=NN)cnc2sccc12 | false | CCCC1CCC2CCCC2C1C | c1cnc2sccc2c1 | 191.259 | 56.1384 | 1.89732 | 4 | 1 | 22 | 51.27 |
OS(=O)(=O)C=C(NCCC=C)C=O | C=CCCNC(C=O)=CS(=O)(=O)O | false | CCCCCC(CC)CC(C)(C)C | 205.235 | 48.5123 | 0.0802 | 4 | 2 | 24 | 83.47 | |
CS(=O)(=O)N=C(NO)NC=CC=C | C=CC=CNC(=NS(C)(=O)=O)NO | false | CCCCCC(CC)CC(C)(C)C | 205.239 | 49.6737 | -0.4299 | 3 | 3 | 24 | 90.79 | |
CCC(=C)CNC(=S)N(O)C(N)=S | C=C(CC)CNC(=S)N(O)C(N)=S | false | CCC(C)CCC(C)C(C)C(C)C | 219.335 | 60.4426 | 0.7619 | 3 | 3 | 26 | 61.52 | |
CC#CC(CC1=CSC=C1)C1CO1 | CC#CC(Cc1ccsc1)C1CO1 | false | CCCC(CC1CCCC1)C1CC1 | c1cc(CCC2CO2)cs1 | 192.283 | 54.703 | 2.3289 | 2 | 0 | 25 | 12.53 |
CC1(C)NCC1CC1=CC=C(O)S1 | CC1(C)NCC1Cc1ccc(O)s1 | false | CC1CCC(CC2CCC2(C)C)C1 | c1csc(CC2CNC2)c1 | 197.303 | 55.2595 | 1.9942 | 3 | 2 | 28 | 32.26 |
CC1=CSC(CC#N)=C1ONC=O | Cc1csc(CC#N)c1ONC=O | false | CCCCC1C(C)CCC1CCC | c1ccsc1 | 196.231 | 48.2007 | 1.1624 | 4 | 1 | 21 | 62.12 |
CC1C2CCNS(=O)(=O)C1OC=C2 | CC1C2C=COC1S(=O)(=O)NCC2 | false | CC1C2CCCC1C(C)(C)CCC2 | O=S1(=O)NCCC2C=COC1C2 | 203.263 | 48.2065 | 0.4318 | 3 | 1 | 26 | 55.4 |
CN1C=CC2(C(N)C2N)N(C)C1=S | CN1C=CC2(C(N)C2N)N(C)C1=S | true | CC1CCC2(C(C)C1C)C(C)C2C | S=C1NC=CC2(CC2)N1 | 198.295 | 55.9458 | -0.9308 | 3 | 2 | 27 | 58.52 |
CC1NC(=S)NCC(N)CC2NC12 | CC1NC(=S)NCC(N)CC2NC12 | true | CC1CCC(C)CC2CC2C(C)C1 | S=C1NCCCC2NC2CN1 | 200.311 | 56.5025 | -1.0896 | 3 | 4 | 29 | 72.02 |
C=CC(=CNC=O)N1CCS1(=O)=O | C=CC(=CNC=O)N1CCS1(=O)=O | true | CCCCC(CC)C1CCC1(C)C | O=S1(=O)CCN1 | 202.235 | 47.9725 | -0.5948 | 3 | 1 | 23 | 66.48 |
CC1=COC=NN2C1CN(O)C2=S | CC1=COC=NN2C(=S)N(O)CC12 | false | CC1CC2C(C)CCCCC2C1C | S=C1NCC2C=COC=NN12 | 199.235 | 50.0515 | 0.524 | 4 | 1 | 22 | 48.3 |
NN=C1NC2CC2C1C1=CC=CS1 | NN=C1NC2CC2C1c1cccs1 | false | CCC1CC2CC2C1C1CCCC1 | N=C1NC2CC2C1c1cccs1 | 193.275 | 53.7131 | 1.0956 | 3 | 2 | 24 | 50.41 |
CC(C)N(C)C1=C(N)SC(CO)=C1 | CC(C)N(C)c1cc(CO)sc1N | false | CCC1CC(C)C(C(C)C(C)C)C1 | c1ccsc1 | 200.307 | 58.1932 | 1.6672 | 4 | 2 | 29 | 49.49 |
CCN1CC(C)S(=O)(=O)C(C=O)=C1 | CCN1C=C(C=O)S(=O)(=O)C(C)C1 | false | CCC1CC(C)C(C)(C)C(CC)C1 | O=S1(=O)C=CNCC1 | 203.263 | 49.7758 | 0.1655 | 4 | 0 | 26 | 54.45 |
CNC(C)(C)CCCC1=NC=NS1 | CNC(C)(C)CCCc1ncns1 | false | CCC(C)(C)CCCC1CCCC1 | c1ncsn1 | 199.323 | 55.9857 | 1.8588 | 4 | 1 | 30 | 37.81 |
CCC1(C)COS(=O)(=O)N1C=CC | CC=CN1C(C)(CC)COS1(=O)=O | false | CCCC1C(C)(C)CCC1(C)CC | O=S1(=O)NCCO1 | 205.279 | 50.2208 | 1.2657 | 3 | 0 | 28 | 46.61 |
CNC(C1CCCCN1)S(C)(=O)=O | CNC(C1CCCCN1)S(C)(=O)=O | true | CCC(C1CCCCC1)C(C)(C)C | C1CCNCC1 | 206.311 | 53.3332 | -0.2814 | 4 | 2 | 31 | 58.2 |
C=NOC(=O)C1COC2=C1C=CS2 | C=NOC(=O)C1COc2sccc21 | false | CCCC(C)C1CCC2CCCC21 | c1cc2c(s1)OCC2 | 197.215 | 48.196 | 1.3829 | 5 | 0 | 20 | 47.89 |
CC1=C2OC3(C)CC3N2C(=S)NC1 | CC1=C2OC3(C)CC3N2C(=S)NC1 | true | CC1CCC(C)C2C1CC1(C)CC21 | S=C1NCC=C2OC3CC3N12 | 196.275 | 53.0347 | 0.9692 | 2 | 1 | 25 | 24.5 |
CC1(C=C)N(C(N)=S)C(=C)OC1=O | C=CC1(C)C(=O)OC(=C)N1C(N)=S | false | CCC1(C)C(C)CC(C)C1C(C)C | C=C1NCC(=O)O1 | 198.247 | 52.4584 | 0.5047 | 3 | 1 | 23 | 55.56 |
O=CN(N1CC1)C(=O)C1=NSC=C1 | O=CN(C(=O)c1ccsn1)N1CC1 | false | CCC(C1CC1)C(C)C1CCCC1 | O=C(NN1CC1)c1ccsn1 | 197.219 | 45.9205 | -0.0277 | 5 | 0 | 20 | 53.28 |
COC(C1=C(C)COC1)S(N)(=O)=O | COC(C1=C(C)COC1)S(N)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | C1=CCOC1 | 207.251 | 47.4232 | -0.4059 | 4 | 1 | 26 | 78.62 |
COC1C=CCNC2=CSC(O)=C12 | COC1C=CCNc2csc(O)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=CCc2cscc2NC1 | 197.259 | 53.3635 | 2.1229 | 4 | 2 | 24 | 41.49 |
C=C1C2CC3=NC(=O)SN3C1CO2 | C=C1C2Cc3nc(=O)sn3C1CO2 | false | CC1CC2CC3CCC(C3C)C2C1 | C=C1C2Cc3nc(=O)sn3C1CO2 | 196.231 | 47.995 | 0.357 | 5 | 0 | 21 | 44.12 |
CC1C2(CN(N)S1(=O)=O)OC2C#C | C#CC1OC12CN(N)S(=O)(=O)C2C | false | CCC1CC12CC(C)C(C)(C)C2C | O=S1(=O)CC2(CN1)CO2 | 202.235 | 45.7122 | -1.3352 | 4 | 1 | 23 | 75.93 |
CC1OC1C1CC(C)(O1)S(C)(=O)=O | CC1OC1C1CC(C)(S(C)(=O)=O)O1 | false | CC1CC1C1CC(C)(C(C)(C)C)C1 | C1CC(C2CO2)O1 | 206.263 | 47.0738 | 0.3234 | 4 | 0 | 27 | 55.9 |
CC(=CC=C)C(C#N)S(=O)(=O)CO | C=CC=C(C)C(C#N)S(=O)(=O)CO | false | CCCC(C)C(CC)C(C)(C)CC | 201.247 | 49.3606 | 0.37548 | 4 | 1 | 24 | 78.16 | |
C=CC1=NC=C(S1)C1CC(N1)C#C | C#CC1CC(c2cnc(C=C)s2)N1 | false | CCC1CCC(C2CC(CC)C2)C1 | c1ncc(C2CCN2)s1 | 190.271 | 55.3197 | 1.8223 | 3 | 1 | 23 | 24.92 |
CC1=CC2(C)NS(=O)(=O)C(=C)C2C1 | C=C1C2CC(C)=CC2(C)NS1(=O)=O | false | CC1CC2C(C)C(C)(C)CC2(C)C1 | C=C1C2CC=CC2NS1(=O)=O | 199.275 | 51.4645 | 1.158 | 2 | 1 | 26 | 46.17 |
C=NN1CC(CC2CS(=O)(=O)N2)C1 | C=NN1CC(CC2CS(=O)(=O)N2)C1 | true | CCC1CC(CC2CC(C)(C)C2)C1 | O=S1(=O)CC(CC2CNC2)N1 | 203.267 | 49.9395 | -0.7745 | 4 | 1 | 26 | 61.77 |
CC1OC(C(N)C11CN1)S(O)(=O)=O | CC1OC(S(=O)(=O)O)C(N)C12CN2 | false | CC1CC(C(C)(C)C)C(C)C12CC2 | C1CC2(CN2)CO1 | 208.239 | 44.5927 | -1.7117 | 5 | 3 | 25 | 111.56 |
CC1C2CCC3C12NN=CS3(=O)=O | CC1C2CCC3C12NN=CS3(=O)=O | true | CC1C2CCC3C(C)(C)CCCC123 | O=S1(=O)C=NNC23CC2CCC31 | 200.263 | 48.9545 | 0.1148 | 4 | 1 | 25 | 58.53 |
CC1=NNS(=O)(=O)N2CC2C1C#C | C#CC1C(C)=NNS(=O)(=O)N2CC12 | false | CCC1C(C)CCC(C)(C)C2CC12 | O=S1(=O)NN=CCC2CN21 | 199.235 | 47.9815 | -0.8561 | 3 | 1 | 22 | 61.54 |
CN(C)C(C#C)C(O)C1=CC=NS1 | C#CC(C(O)c1ccns1)N(C)C | false | CCC(C(C)C)C(C)C1CCCC1 | c1cnsc1 | 196.275 | 53.3818 | 0.7399 | 4 | 1 | 25 | 36.36 |
CN1CC(C#N)C2CCC2S1(=O)=O | CN1CC(C#N)C2CCC2S1(=O)=O | true | CCC1CC(C)C(C)(C)C2CCC12 | O=S1(=O)NCCC2CCC21 | 200.263 | 47.1648 | 0.17998 | 3 | 0 | 25 | 61.17 |
C=C1NC(=S)N2N=CCC12CC#N | C=C1NC(=S)N2N=CCC12CC#N | true | CCCC12CCCC1C(C)CC2C | C=C1NC(=S)N2N=CCC12 | 192.247 | 52.7827 | 0.73218 | 3 | 1 | 21 | 51.42 |
C=C1CNCCCCC2=C1C=CS2 | C=C1CNCCCCc2sccc21 | false | CC1CCCCCCC2CCCC12 | C=C1CNCCCCc2sccc21 | 193.315 | 59.1607 | 2.6872 | 2 | 1 | 28 | 12.03 |
CCS(=O)(=O)N1CC2CC(O)(C2)C1 | CCS(=O)(=O)N1CC2CC(O)(C2)C1 | true | CCC(C)(C)C1CC2CC(C)(C2)C1 | C1NCC2CC1C2 | 205.279 | 48.7076 | -0.2072 | 3 | 1 | 28 | 57.61 |
N=C1NN=C(S1)C1(CC1C#N)C#C | C#CC1(c2n[nH]c(=N)s2)CC1C#N | false | CCC1CC1(CC)C1CCC(C)C1 | N=c1[nH]nc(C2CC2)s1 | 190.231 | 46.5504 | 0.36515 | 4 | 2 | 19 | 76.32 |
O=C1NSC(=N1)N1CCCC1C#C | C#CC1CCCN1c1nc(=O)[nH]s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1nc(N2CCCC2)s[nH]1 | 195.247 | 51.9357 | 0.4334 | 4 | 1 | 22 | 48.99 |
CC(=O)NC(=O)C1=C(Cl)C=C(N)N1 | CC(=O)NC(=O)c1[nH]c(N)cc1Cl | false | CC(C)CC(C)C1CC(C)CC1C | c1cc[nH]c1 | 201.613 | 48.3623 | 0.5266 | 3 | 3 | 21 | 87.98 |
CC1=CC(=CC1S(=O)(=O)NO)C#N | CC1=CC(C#N)=CC1S(=O)(=O)NO | false | CCC1CC(C)C(C(C)(C)CC)C1 | C1=CCC=C1 | 200.219 | 45.083 | 0.07348 | 4 | 2 | 21 | 90.19 |
CC(=CC1=C(C)S(=O)(=O)NC1)C#N | CC(C#N)=CC1=C(C)S(=O)(=O)NC1 | false | CCC(C)CC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 198.247 | 48.9925 | 0.66328 | 3 | 1 | 23 | 69.96 |
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