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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CC2NC2C=CN1C(N)=S | CCC1=CC2NC2C=CN1C(N)=S | true | CCC1CC2CC2CCC1C(C)C | C1=CC2NC2C=CN1 | 195.291 | 56.8501 | 0.6936 | 2 | 2 | 26 | 51.2 |
CCN1N(C=O)C(=N)C=C(Cl)C1=O | CCn1c(=O)c(Cl)cc(=N)n1C=O | false | CCC1C(C)CC(C)C(C)C1CC | N=c1ccc(=O)[nH][nH]1 | 201.613 | 47.3792 | -0.15913 | 5 | 1 | 21 | 67.85 |
CCC1C(C)=CS(=O)(=O)CC11CO1 | CCC1C(C)=CS(=O)(=O)CC12CO2 | false | CCC1C(C)CC(C)(C)CC12CC2 | O=S1(=O)C=CCC2(CO2)C1 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 46.67 |
CCN(CC#CCCO)S(N)(=O)=O | CCN(CC#CCCO)S(N)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 206.267 | 49.833 | -1.1024 | 3 | 2 | 27 | 83.63 | |
CC#CC1NN(C=C1C=O)C(N)=S | CC#CC1NN(C(N)=S)C=C1C=O | false | CCCC1CC(C(C)C)CC1CC | C1=CNNC1 | 195.247 | 53.1451 | -0.4751 | 3 | 2 | 22 | 58.36 |
CCC(O)C1=C(Cl)C(C)=C(CO)S1 | CCC(O)c1sc(CO)c(C)c1Cl | false | CCC(C)C1CC(CC)C(C)C1C | c1ccsc1 | 220.721 | 55.2396 | 2.64562 | 3 | 2 | 26 | 40.46 |
CC1(CCN1)C1CC2=C(N1)SC=C2 | CC1(C2Cc3ccsc3N2)CCN1 | false | CC1(C2CC3CCCC3C2)CCC1 | c1cc2c(s1)NC(C1CCN1)C2 | 194.303 | 56.4584 | 1.8367 | 3 | 2 | 27 | 24.06 |
NC1COCC(=C)S(=O)(=O)ON=C1 | C=C1COCC(N)C=NOS1(=O)=O | false | CC1CCCC(C)C(C)(C)CCC1 | C=C1COCCC=NOS1(=O)=O | 206.223 | 46.4312 | -0.8102 | 6 | 1 | 23 | 90.98 |
CC1=C(Cl)C(C2CC2)=C2OCON12 | Cc1c(Cl)c(C2CC2)c2n1OCO2 | false | CC1C(C)C(C2CC2)C2CCCC12 | c1cn2c(c1C1CC1)OCO2 | 199.637 | 48.229 | 2.10582 | 3 | 0 | 23 | 23.39 |
CCC1=CN2C(O1)=CC1=NSC=C21 | CCc1cn2c(cc3nscc32)o1 | false | CCC1CC2CC3CCCC3C2C1 | c1cn2c(cc3nscc32)o1 | 192.243 | 52.219 | 2.7044 | 4 | 0 | 21 | 30.44 |
CNCC1CC2=CC(=O)SN2C1=N | CNCC1Cc2cc(=O)sn2C1=N | false | CCCC1CC2CC(C)CC2C1C | N=C1CCc2cc(=O)sn21 | 197.263 | 52.8244 | 0.12687 | 5 | 2 | 24 | 57.88 |
CN(C)C(=N)C1=C(C)SN(C)C1=O | Cc1sn(C)c(=O)c1C(=N)N(C)C | false | CC(C)C(C)C1C(C)CC(C)C1C | O=c1ccs[nH]1 | 199.279 | 54.8127 | 0.64219 | 4 | 1 | 26 | 49.09 |
O=C1SN2C(ON3C4CC4N=C23)=C1 | O=c1cc2n(s1)C1=NC3CC3N1O2 | false | CC1CC2CC3C4CC4CC3C2C1 | O=c1cc2n(s1)C1=NC3CC3N1O2 | 195.203 | 46.072 | -0.1222 | 6 | 0 | 18 | 46.83 |
NC1C2CC2NC2=CSN=C2C1O | NC1C(O)c2nscc2NC2CC21 | false | CC1C(C)C2CC2CC2CCCC21 | c1snc2c1NC1CC1CC2 | 197.263 | 50.5669 | 0.3178 | 5 | 3 | 24 | 71.17 |
CC#CC1=C(C#C)C(CCO)=CS1 | C#Cc1c(CCO)csc1C#CC | false | CCCC1CCC(CCC)C1CC | c1ccsc1 | 190.267 | 55.5958 | 1.6356 | 2 | 1 | 23 | 20.23 |
CN1CC2CC2N=C2SN=C(C)N12 | CC1=NSC2=NC3CC3CN(C)N12 | false | CC1CCC2CC3CC3CC(C)C12 | C1=NSC2=NC3CC3CNN12 | 196.279 | 54.499 | 0.9735 | 5 | 0 | 25 | 31.2 |
COC(C1C2CN1CC2)S(O)(=O)=O | COC(C1C2CCN1C2)S(=O)(=O)O | false | CCC(C1C2CCC1C2)C(C)(C)C | C1CN2CC1C2 | 207.251 | 45.8136 | -0.4492 | 4 | 1 | 26 | 66.84 |
CC(C)(C)N(N)S(=O)(=O)CNN=C | C=NNCS(=O)(=O)N(N)C(C)(C)C | false | CCCCC(C)(C)C(C)C(C)(C)C | 208.287 | 52.2509 | -0.5469 | 5 | 2 | 29 | 87.79 | |
C=C1C(OC2=C1C(=O)NS2)=CC#C | C#CC=c1oc2s[nH]c(=O)c2c1=C | false | CCCC1CC2CCC(C)C2C1C | C=c1oc2s[nH]c(=O)c2c1=C | 191.211 | 52.7817 | 0.0066 | 3 | 1 | 18 | 46 |
NC1=CSC2=C1CNCCNC=N2 | Nc1csc2c1CNCCNC=N2 | false | CC1CCC2CCCCCCCC12 | C1=Nc2sccc2CNCCN1 | 196.279 | 56.5928 | 0.6829 | 5 | 3 | 25 | 62.44 |
CN(C(N)=S)C(C)(C)C1CCC1N | CN(C(N)=S)C(C)(C)C1CCC1N | true | CC(C)C(C)C(C)(C)C1CCC1C | C1CCC1 | 201.339 | 59.3268 | 0.6777 | 2 | 2 | 32 | 55.28 |
CN1CC2(C(=C)C=CC2=C)S1(=O)=O | C=C1C=CC(=C)C12CN(C)S2(=O)=O | false | CC1CC2(C(C)CCC2C)C1(C)C | C=C1C=CC(=C)C12CNS2(=O)=O | 197.259 | 51.7008 | 0.6826 | 2 | 0 | 24 | 37.38 |
CNC(=N)NC1=C(OC(=O)S1)C#C | C#Cc1oc(=O)sc1NC(=N)NC | false | CCC(C)CC1CC(C)CC1CC | O=c1occs1 | 197.219 | 51.1991 | 0.24867 | 4 | 3 | 20 | 78.12 |
CNN1C=CC=C(C)N(C)S1(=O)=O | CNN1C=CC=C(C)N(C)S1(=O)=O | true | CCC1CCCC(C)C(C)C1(C)C | O=S1(=O)NC=CC=CN1 | 203.267 | 50.4785 | 0.0305 | 3 | 1 | 26 | 52.65 |
CC1=NC2=C(S1)N=C(CO)C2=NO | Cc1nc2c(s1)N=C(CO)C2=NO | false | CCC1CC2CC(C)CC2C1CC | N=C1C=Nc2scnc21 | 197.219 | 49.3553 | 0.70822 | 6 | 2 | 20 | 78.07 |
O=C1NC2=C(CC3=C(O2)C=NS3)O1 | O=c1[nH]c2c(o1)Cc1sncc1O2 | false | CC1CC2CC3CCCC3CC2C1 | O=c1[nH]c2c(o1)Cc1sncc1O2 | 196.187 | 44.3227 | 1.1209 | 5 | 1 | 17 | 68.12 |
NC1C2CNCC1C2(N)S(N)(=O)=O | NC1C2CNCC1C2(N)S(N)(=O)=O | true | CC1C2CCCC1C2(C)C(C)(C)C | C1NCC2CC1C2 | 206.271 | 47.8507 | -2.8936 | 5 | 4 | 27 | 124.23 |
CCC1=C2OS(=O)(=O)CN=C2SN1 | CCC1=C2OS(=O)(=O)CN=C2SN1 | true | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)CN=C2SNC=C2O1 | 220.275 | 50.3505 | 0.5754 | 6 | 1 | 21 | 67.76 |
CCC12CC3NC1C3N(O2)C(N)=S | CCC12CC3NC1C3N(C(N)=S)O2 | false | CCC12CC3CC1C3C(C(C)C)C2 | C1C2NC3C1ONC23 | 199.279 | 51.8481 | -0.2613 | 3 | 2 | 26 | 50.52 |
OCC(C#C)C(=N)N1SC=NC1=O | C#CC(CO)C(=N)n1scnc1=O | false | CCC(CC)C(C)C1CCCC1C | O=c1ncs[nH]1 | 197.219 | 48.9075 | -0.62813 | 6 | 2 | 20 | 78.97 |
OCS(=O)(=O)CC1=CC=CCCO1 | O=S(=O)(CO)CC1=CC=CCCO1 | false | CCC(C)(C)CC1CCCCCC1 | C1=CCCOC=C1 | 204.247 | 48.6646 | 0.2114 | 4 | 1 | 25 | 63.6 |
OC12CC=CC1CCCCS2(=O)=O | O=S1(=O)CCCCC2C=CCC21O | false | CC1(C)CCCCC2CCCC21C | O=S1(=O)CCCCC2C=CCC21 | 202.275 | 49.8346 | 0.8498 | 3 | 1 | 27 | 54.37 |
CC(=O)C1NC2=C(SNC2=O)C=C1 | CC(=O)C1C=Cc2s[nH]c(=O)c2N1 | false | CC(C)C1CCC2CCC(C)C2C1 | O=c1[nH]sc2c1NCC=C2 | 196.231 | 52.0654 | 0.8327 | 4 | 2 | 21 | 61.96 |
ONC1=CC(=N)NC2=C(C1)C=CS2 | N=C1C=C(NO)Cc2ccsc2N1 | false | CCC1CC(C)CC2CCCC2C1 | N=C1C=CCc2ccsc2N1 | 195.247 | 52.3776 | 1.55607 | 4 | 4 | 22 | 68.14 |
CNC1=NSC(N1)=NCC(C)CO | CNc1nsc(=NCC(C)CO)[nH]1 | false | CCC(C)CCC1CCC(CC)C1 | N=c1[nH]cns1 | 202.283 | 52.6912 | 0.042 | 5 | 3 | 27 | 73.3 |
CC12CCC(O1)C(O2)C1=NSC=C1 | CC12CCC(O1)C(c1ccsn1)O2 | false | CC12CCC(C1)C(C1CCCC1)C2 | c1cc(C2OC3CCC2O3)ns1 | 197.259 | 48.452 | 2.1096 | 4 | 0 | 24 | 31.35 |
OC1C2C1S(=O)(=O)C1CC2C1C#C | C#CC1C2CC1S(=O)(=O)C1C(O)C21 | false | CCC1C2CC1C(C)(C)C1C(C)C21 | O=S1(=O)C2CC(C2)C2CC21 | 198.243 | 46.4226 | -0.588 | 3 | 1 | 23 | 54.37 |
OC1=C(C#C)N2C(CN=C2S1)C=C | C#CC1=C(O)SC2=NCC(C=C)N21 | false | CCC1CCC2CC(C)C(CC)C12 | C1=CN2CCN=C2S1 | 192.243 | 54.2048 | 1.3197 | 4 | 1 | 21 | 35.83 |
CC1CC11C(O)CNC(=O)S1(=O)=O | CC1CC12C(O)CNC(=O)S2(=O)=O | false | CC1CCC(C)C2(CC2C)C1(C)C | O=C1NCCC2(CC2)S1(=O)=O | 205.235 | 44.8373 | -0.7361 | 4 | 2 | 24 | 83.47 |
CC(CN)C(CN)N(C=C)C(N)=S | C=CN(C(N)=S)C(CN)C(C)CN | false | CCC(C)C(CC)C(CC)C(C)C | 202.327 | 59.8822 | -0.4024 | 3 | 3 | 31 | 81.3 | |
CCC1=NNC(=S)N(C)C1CCN | CCC1=NNC(=S)N(C)C1CCN | true | CCCC1C(CC)CCC(C)C1C | S=C1NCC=NN1 | 200.311 | 58.6821 | 0.2897 | 3 | 2 | 29 | 53.65 |
CC(=C)C1CC(=C)C2=C1C(N)=CS2 | C=C1CC(C(=C)C)c2c(N)csc21 | false | CC(C)C1CC(C)C2CCC(C)C12 | C=C1CCc2ccsc21 | 191.299 | 59.9374 | 3.4069 | 2 | 1 | 26 | 26.02 |
CCC(CCN)N1OC=NNC1=S | CCC(CCN)N1OC=NNC1=S | true | CCCC(CC)C1CCCCC1C | S=C1NN=CON1 | 202.283 | 54.9001 | 0.1788 | 4 | 2 | 27 | 62.88 |
CCCN(C=NN)C1=CSC=C1N | CCCN(C=NN)c1cscc1N | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 198.295 | 59.0478 | 1.4487 | 4 | 2 | 27 | 67.64 |
CC(O)C(NC(N)=S)C#CC1CN1 | CC(O)C(C#CC1CN1)NC(N)=S | false | CC(C)CC(CCC1CC1)C(C)C | C1CN1 | 199.279 | 54.9566 | -1.4558 | 3 | 4 | 26 | 80.22 |
CC1OS(=O)(=O)C2CC2C(=C)C1N | C=C1C(N)C(C)OS(=O)(=O)C2CC12 | false | CC1CC(C)(C)C2CC2C(C)C1C | C=C1CCOS(=O)(=O)C2CC12 | 203.263 | 48.4772 | 0.0069 | 4 | 1 | 26 | 69.39 |
CNN1CS(=O)(=O)C=CCNN=C1 | CNN1C=NNCC=CS(=O)(=O)C1 | false | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)C=CCNN=CNC1 | 204.255 | 50.3202 | -1.1447 | 6 | 2 | 25 | 73.8 |
CC(=CC1=CC(=O)N(S1)C=C)C#C | C#CC(C)=Cc1cc(=O)n(C=C)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 191.255 | 57.45 | 2.0468 | 3 | 0 | 22 | 22 |
CC(O)CC(N)C1=CC=CC=C1Cl | CC(O)CC(N)c1ccccc1Cl | false | CC(C)CC(C)C1CCCCC1C | c1ccccc1 | 199.681 | 54.6782 | 2.1107 | 2 | 2 | 27 | 46.25 |
COC(CN)CCC1=NC(N)=CS1 | COC(CN)CCc1nc(N)cs1 | false | CCC(CC)CCC1CCC(C)C1 | c1cscn1 | 201.295 | 54.6988 | 0.6316 | 5 | 2 | 28 | 74.16 |
CCCC1=C(C)C(N(C)C)=C(N)S1 | CCCc1sc(N)c(N(C)C)c1C | false | CCCC1CC(C)C(C(C)C)C1C | c1ccsc1 | 198.335 | 61.7904 | 2.65722 | 3 | 1 | 31 | 29.26 |
CN1SC=C2C(CON=C12)NC=N | CN1SC=C2C1=NOCC2NC=N | false | CCCC1CCCC2C(C)CCC12 | C1=C2CCON=C2NS1 | 198.251 | 52.5314 | 0.37287 | 5 | 2 | 23 | 60.71 |
CNN1C(=N)SC2=C1N(C)C=C2C | CNn1c(=N)sc2c(C)cn(C)c21 | false | CCC1C(C)CC2C(C)CC(C)C12 | N=c1[nH]c2[nH]ccc2s1 | 196.279 | 54.6624 | 1.00249 | 5 | 2 | 25 | 45.74 |
OC(C#N)S(=O)(=O)N1CC(=C)CN1 | C=C1CNN(S(=O)(=O)C(O)C#N)C1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | C=C1CNNC1 | 203.223 | 44.3883 | -1.46542 | 5 | 2 | 22 | 93.43 |
OCC1C(C=O)C2=C(Cl)C=NN=C12 | O=CC1c2c(Cl)cnnc2C1CO | false | CCC1C(CC)C2C(C)CCCC12 | c1cc2c(nn1)CC2 | 198.609 | 45.6738 | 0.502 | 4 | 1 | 20 | 63.08 |
COC1=C(CC(=C)C#N)NC=C1Cl | C=C(C#N)Cc1[nH]cc(Cl)c1OC | false | CCC(C)CC1CCC(C)C1CC | c1cc[nH]c1 | 196.637 | 50.8117 | 2.29898 | 2 | 1 | 22 | 48.81 |
CC12NCC3C1C2C1=C3NSC1=N | CC12NCC3c4[nH]sc(=N)c4C1C32 | false | CC1CCC2C3CCC4(C)C3C4C12 | N=c1s[nH]c2c1C1C3NCC2C31 | 193.275 | 49.9041 | 0.72817 | 3 | 3 | 24 | 51.67 |
CC12NC1C1C3COS(=O)(=O)C2C13 | CC12NC1C1C3COS(=O)(=O)C2C31 | false | CC1(C)CCC2C3C2C1C1(C)CC31 | O=S1(=O)OCC2C3C4NC4C1C23 | 201.247 | 44.4585 | -0.6787 | 4 | 1 | 24 | 65.31 |
CC(C)N1C(=S)NC=C(C=N)C1=C | C=C1C(C=N)=CNC(=S)N1C(C)C | false | CCC1CCC(C)C(C(C)C)C1C | C=C1C=CNC(=S)N1 | 195.291 | 58.7154 | 1.63207 | 2 | 2 | 26 | 39.12 |
CNC1CN2N=C(C=C12)S(C)(=O)=O | CNC1Cn2nc(S(C)(=O)=O)cc21 | false | CCC1CC2CC(C(C)(C)C)CC12 | c1cc2n(n1)CC2 | 201.251 | 47.1375 | -0.4393 | 5 | 1 | 24 | 63.99 |
CC1=NSC2=C1CC1OC1CC2=C | C=C1CC2OC2Cc2c(C)nsc21 | false | CC1CC2CC2CC2C(C)CCC12 | C=C1CC2OC2Cc2cnsc21 | 193.271 | 52.867 | 2.17832 | 3 | 0 | 24 | 25.42 |
CN1C2=C(CC1(C)CO)SC(=O)N2 | CN1c2[nH]c(=O)sc2CC1(C)CO | false | CCC1(C)CC2CC(C)CC2C1C | O=c1[nH]c2c(s1)CCN2 | 200.263 | 52.5375 | 0.1797 | 4 | 2 | 25 | 56.33 |
CC(C)C1(C)OC2=C(O1)C=C(C)S2 | Cc1cc2c(s1)OC(C)(C(C)C)O2 | false | CC1CC2CC(C)(C(C)C)CC2C1 | c1cc2c(s1)OCO2 | 198.287 | 53.555 | 3.19992 | 3 | 0 | 27 | 18.46 |
CC1CN(C1=O)C1=C(CN)C=NS1 | CC1CN(c2sncc2CN)C1=O | false | CCC1CCCC1C1CC(C)C1C | O=C1CCN1c1ccns1 | 197.263 | 51.5224 | 0.5845 | 4 | 1 | 24 | 59.22 |
CCOC(C)C1=C(Cl)C=NOC1=O | CCOC(C)c1c(Cl)cnoc1=O | false | CCCC(C)C1C(C)CCCC1C | O=c1cccno1 | 203.625 | 47.824 | 1.7857 | 4 | 0 | 23 | 52.33 |
NC1=C(OC2=C(Cl)C=CN2C1)C=O | NC1=C(C=O)Oc2c(Cl)ccn2C1 | false | CCC1CC2C(C)CCC2CC1C | C1=COc2cccn2C1 | 198.609 | 47.3474 | 0.9031 | 4 | 1 | 20 | 57.25 |
CC#CC1=NNC2C=CC1S2(=O)=O | CC#CC1=NNC2C=CC1S2(=O)=O | true | CCCC1CCC2CCC1C2(C)C | O=S1(=O)C2C=CC1NN=C2 | 196.231 | 49.6565 | -0.3518 | 4 | 1 | 21 | 58.53 |
OC(C=C)C1=NSC(=C1)C#CC#C | C#CC#Cc1cc(C(O)C=C)ns1 | false | CCCCC1CCC(C(C)CC)C1 | c1cnsc1 | 189.239 | 52.9818 | 1.3472 | 3 | 1 | 20 | 33.12 |
NS(=O)(=O)C12CC(C1)CNC2C#N | N#CC1NCC2CC1(S(N)(=O)=O)C2 | false | CCC1CCC2CC1(C(C)(C)C)C2 | C1NCC2CC1C2 | 201.251 | 45.9659 | -1.08092 | 4 | 2 | 24 | 95.98 |
CC1=NNCC1C1=C(N)OC(=O)S1 | CC1=NNCC1c1sc(=O)oc1N | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1occ(C2C=NNC2)s1 | 199.235 | 51.1201 | 0.3462 | 6 | 2 | 22 | 80.62 |
O=S1(=O)OC=CC=C2CN=C(N2)O1 | O=S1(=O)OC=CC=C2CN=C(N2)O1 | true | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)OC=CC=C2CN=C(N2)O1 | 202.191 | 43.7505 | -0.3652 | 6 | 1 | 19 | 76.99 |
CC1C2CC1C1(O)CC2CS1(=O)=O | CC1C2CC1C1(O)CC2CS1(=O)=O | true | CC1C2CC1C1(C)CC2CC1(C)C | O=S1(=O)CC2CC1C1CC2C1 | 202.275 | 47.6046 | 0.3955 | 3 | 1 | 27 | 54.37 |
CCS(=O)(=O)NC(C=O)=CC(N)=N | CCS(=O)(=O)NC(C=O)=CC(=N)N | false | CCC(CC(C)C)CC(C)(C)CC | 205.239 | 48.6576 | -1.05553 | 4 | 3 | 24 | 113.11 | |
CC1=C(CC#C)N2CCCC2=C1Cl | C#CCc1c(C)c(Cl)c2n1CCC2 | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2n(c1)CCC2 | 193.677 | 55.037 | 2.57182 | 1 | 0 | 25 | 4.93 |
CC(O)C(O)CCOC1=NSN=C1 | CC(O)C(O)CCOc1cnsn1 | false | CC(C)C(C)CCCC1CCCC1 | c1cnsn1 | 204.251 | 47.7086 | 0.0487 | 6 | 2 | 25 | 75.47 |
CS(=O)(=O)CCNN1CCOC1=N | CS(=O)(=O)CCNN1CCOC1=N | true | CC1CCCC1CCCC(C)(C)C | N=C1NCCO1 | 207.255 | 48.0982 | -1.19743 | 5 | 2 | 26 | 82.49 |
C#CC1=NSN=C1CC1CC=CC1 | C#Cc1nsnc1CC1CC=CC1 | false | CCC1CCCC1CC1CCCC1 | C1=CCC(Cc2cnsn2)C1 | 190.271 | 53.412 | 2.0281 | 3 | 0 | 23 | 25.78 |
C=CC1C2CNCS(=O)(=O)C=CC12 | C=CC1C2C=CS(=O)(=O)CNCC12 | false | CCC1C2CCCC(C)(C)CCC12 | O=S1(=O)C=CC2CC2CNC1 | 199.275 | 51.5965 | 0.5238 | 3 | 1 | 26 | 46.17 |
CCC(CC1=C(CN)SC=N1)C#C | C#CC(CC)Cc1ncsc1CN | false | CCC(CC)CC1CCCC1CC | c1cscn1 | 194.303 | 56.3234 | 1.8037 | 3 | 1 | 27 | 38.91 |
CN(CC=O)S(=O)(=O)C1=CSC=C1 | CN(CC=O)S(=O)(=O)c1ccsc1 | false | CCCC(C)C(C)(C)C1CCCC1 | c1ccsc1 | 219.287 | 50.1988 | 0.5675 | 4 | 0 | 22 | 54.45 |
CC(C)=CN1C=C(Cl)C(=O)N1C=N | CC(C)=Cn1cc(Cl)c(=O)n1C=N | false | CCC1C(CC(C)C)CC(C)C1C | O=c1cc[nH][nH]1 | 199.641 | 53.5047 | 1.63907 | 4 | 1 | 23 | 50.78 |
CC1C2COCC3NS(=O)(=O)C1C23 | CC1C2COCC3NS(=O)(=O)C1C32 | false | CC1C2CCCC3CC(C)(C)C1C32 | O=S1(=O)NC2COCC3CC1C32 | 203.263 | 46.5945 | -0.4311 | 3 | 1 | 26 | 55.4 |
NC(=S)NC1=NC2=C(CC1)C=CN2 | NC(=S)NC1=Nc2[nH]ccc2CC1 | false | CC(C)CC1CCC2CCCC2C1 | C1=Nc2[nH]ccc2CC1 | 194.263 | 56.1298 | 0.8241 | 2 | 3 | 23 | 66.2 |
NC(=S)NC(=N)C(=C)C(C=O)C=O | C=C(C(=N)NC(N)=S)C(C=O)C=O | false | CCC(CC)C(C)C(C)CC(C)C | 199.235 | 52.4058 | -0.63293 | 4 | 3 | 22 | 96.04 | |
COC1=CC(=C)OS(=O)(=O)C1C#C | C#CC1C(OC)=CC(=C)OS1(=O)=O | false | CCC1CC(C)CC(C)(C)C1CC | C=C1C=CCS(=O)(=O)O1 | 200.215 | 46.8578 | 0.3922 | 4 | 0 | 21 | 52.6 |
NC1C2=C(C=NS2)C2OC2CC1=C | C=C1CC2OC2c2cnsc2C1N | false | CC1CC2CC2C2CCCC2C1C | C=C1Cc2sncc2C2OC2C1 | 194.259 | 50.4134 | 1.5427 | 4 | 1 | 23 | 51.44 |
NC1(CCC1)C1CN=C2SN=CN12 | NC1(C2CN=C3SN=CN32)CCC1 | false | CC1(C2CCC3CCCC32)CCC1 | C1=NSC2=NCC(C3CCC3)N12 | 196.279 | 54.7814 | 0.5981 | 5 | 1 | 25 | 53.98 |
NS(=O)(=O)C1=CNCCC=C1C#N | N#CC1=CCCNC=C1S(N)(=O)=O | false | CCC1CCCCCC1C(C)(C)C | C1=CCCNC=C1 | 199.235 | 47.5059 | -0.44042 | 4 | 2 | 22 | 95.98 |
O=S1(=O)OC2CC(CC#C)C=CC12 | C#CCC1C=CC2C(C1)OS2(=O)=O | false | CCCC1CCC2C(C1)CC2(C)C | O=S1(=O)OC2CCC=CC21 | 198.243 | 48.2778 | 0.683 | 3 | 0 | 23 | 43.37 |
O=S1(=O)CC2C3NC3C(N1)C2C#C | C#CC1C2CS(=O)(=O)NC1C1NC21 | false | CCC1C2CC(C)(C)CC1C1CC12 | O=S1(=O)CC2CC(N1)C1NC21 | 198.247 | 47.2352 | -1.4924 | 3 | 2 | 23 | 68.11 |
CC(=O)CC1=C2NC=NN=C2SN1 | CC(=O)CC1=C2NC=NN=C2SN1 | true | CC(C)CC1CCC2CCCCC21 | C1=NN=C2SNC=C2N1 | 196.235 | 52.1134 | 0.3735 | 6 | 2 | 21 | 65.85 |
CN(O)S(=O)(=O)C1(CC1)OC=NN | CN(O)S(=O)(=O)C1(OC=NN)CC1 | false | CCCCC1(C(C)(C)C(C)C)CC1 | C1CC1 | 209.227 | 44.1987 | -0.9541 | 6 | 2 | 24 | 105.22 |
OC1=C2C(OC(=C)C22COC2)=NS1 | C=C1Oc2nsc(O)c2C12COC2 | false | CC1CCC2CC(C)C3(CCC3)C12 | C=C1Oc2nscc2C12COC2 | 197.215 | 46.0438 | 1.0228 | 5 | 1 | 20 | 51.58 |
CC(C)C1=CSC2=C1OC(=O)C2O | CC(C)c1csc2c1OC(=O)C2O | false | CC(C)C1CCC2C(C)C(C)CC12 | O=C1Cc2sccc2O1 | 198.243 | 49.0028 | 1.8239 | 4 | 1 | 23 | 46.53 |
CCC1=CS(=O)(=O)C=CC(O1)C#N | CCC1=CS(=O)(=O)C=CC(C#N)O1 | false | CCC1CCC(C)(C)CC(CC)C1 | O=S1(=O)C=CCOC=C1 | 199.231 | 46.9198 | 1.08868 | 4 | 0 | 22 | 67.16 |
O=C1NC=COC(=O)C2=C1SN=C2 | O=C1OC=CNC(=O)c2sncc21 | false | CC1CCCCC(C)C2CCCC12 | O=C1OC=CNC(=O)c2sncc21 | 196.187 | 44.1357 | 0.5145 | 5 | 1 | 17 | 68.29 |
CCS(=O)(=O)NC(=N)C(C)(C)CO | CCS(=O)(=O)NC(=N)C(C)(C)CO | true | CCC(C)(C)CC(C)C(C)(C)CC | 208.283 | 51.19 | -0.07853 | 4 | 3 | 29 | 90.25 | |
NN1CC(CCC=C)C(=O)NC1=S | C=CCCC1CN(N)C(=S)NC1=O | false | CCCCC1CC(C)C(C)CC1C | O=C1CCNC(=S)N1 | 199.279 | 54.5551 | 0.1592 | 3 | 2 | 26 | 58.36 |
CC1NC2=NSC(NC=O)=C2C1C | CC1Nc2nsc(NC=O)c2C1C | false | CCCC1CCC2CC(C)C(C)C12 | c1snc2c1CCN2 | 197.263 | 53.3004 | 1.6289 | 4 | 2 | 24 | 54.02 |
CCC1C2C=NOS(=O)(=O)NC12C | CCC1C2C=NOS(=O)(=O)NC21C | false | CCC1C2CCCC(C)(C)CC12C | O=S1(=O)NC2CC2C=NO1 | 204.251 | 47.3085 | 0.2515 | 4 | 1 | 25 | 67.76 |
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