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(=O)NC(=O)C1=CSC=C1N | COC(=O)NC(=O)c1cscc1N | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 200.219 | 48.6026 | 0.8265 | 5 | 2 | 21 | 81.42 |
OC1CNCS(=O)(=O)C2ON=CC12 | O=S1(=O)CNCC(O)C2C=NOC21 | false | CC1CCCC(C)(C)C2CCCC12 | O=S1(=O)CNCCC2C=NOC21 | 206.223 | 44.6513 | -1.7189 | 6 | 2 | 23 | 87.99 |
COC1=CC23OC2CNC3S1(=O)=O | COC1=CC23OC2CNC3S1(=O)=O | true | CCC1CC23CC2CCC3C1(C)C | O=S1(=O)C=CC23OC2CNC31 | 203.219 | 43.4065 | -1.0305 | 5 | 1 | 22 | 67.93 |
C=CCS(=O)(=O)C1CC(C#N)C1=O | C=CCS(=O)(=O)C1CC(C#N)C1=O | true | CCCC(C)(C)C1CC(CC)C1C | O=C1CCC1 | 199.231 | 46.4988 | 0.06838 | 4 | 0 | 22 | 75 |
CN1CC1C1=C(OC=C)SC(=O)N1 | C=COc1sc(=O)[nH]c1C1CN1C | false | CCCC1CC(C)CC1C1CC1C | O=c1[nH]c(C2CN2)cs1 | 198.247 | 51.1357 | 0.9452 | 4 | 1 | 23 | 45.1 |
CC1OC2OC3=CSC=C3C1C2C | CC1OC2Oc3cscc3C1C2C | false | CC1CC2CC3CCCC3C1C2C | c1scc2c1OC1CC2CO1 | 196.271 | 51.187 | 2.605 | 3 | 0 | 25 | 18.46 |
CC(ON=C)C1CC2=CSC(N)=C12 | C=NOC(C)C1Cc2csc(N)c21 | false | CCCC(C)C1CC2CCC(C)C21 | c1scc2c1CC2 | 196.275 | 55.2724 | 1.9907 | 4 | 1 | 25 | 47.61 |
NC1=C(SC=N1)C1=NNC2CC1C2 | Nc1ncsc1C1=NNC2CC1C2 | false | CC1CCCC1C1CCC2CC1C2 | c1ncc(C2=NNC3CC2C3)s1 | 194.263 | 52.7111 | 0.8112 | 5 | 2 | 23 | 63.3 |
OC12CCC(NNS1(=O)=O)C2C#N | N#CC1C2CCC1(O)S(=O)(=O)NN2 | false | CCC1C2CCC(C)(C)C1(C)CC2 | O=S1(=O)NNC2CCC1C2 | 203.223 | 42.266 | -1.58522 | 5 | 3 | 22 | 102.22 |
NC1CCOCC2=NC(NC1)=NS2 | NC1CCOCc2nc(ns2)NC1 | false | CC1CCCCC2CCC(CC1)C2 | C1CCOCc2nc(ns2)NC1 | 200.267 | 50.6471 | 0.1976 | 6 | 2 | 25 | 73.06 |
CC1C(C2CCN2)C2=CSC(=N)N12 | CC1C(C2CCN2)c2csc(=N)n21 | false | CC1CCC2C1C(C)C2C1CCC1 | N=c1scc2n1CC2C1CCN1 | 195.291 | 52.0234 | 1.04917 | 4 | 2 | 26 | 40.81 |
NCC12NC(=S)NC(C1O)C2C#C | C#CC1C2NC(=S)NC1(CN)C2O | false | CCC1C2CC(C)CC1(CC)C2C | S=C1NC2CC(C2)N1 | 197.263 | 52.7726 | -1.8459 | 3 | 4 | 24 | 70.31 |
CCCC(C)(CO)NC1=NSC=C1 | CCCC(C)(CO)Nc1ccsn1 | false | CCCC(C)(CC)CC1CCCC1 | c1cnsc1 | 200.307 | 56.1355 | 2.1061 | 4 | 2 | 29 | 45.15 |
CC1(CO)OC2CC1(C)CS2(=O)=O | CC12CC(OC1(C)CO)S(=O)(=O)C2 | false | CCC1(C)CC2CC1(C)CC2(C)C | O=S1(=O)CC2COC1C2 | 206.263 | 46.8746 | -0.0815 | 4 | 1 | 27 | 63.6 |
NC(=O)CC1=NN=CS(=O)(=O)C1=O | NC(=O)CC1=NN=CS(=O)(=O)C1=O | true | CC(C)CC1CCCC(C)(C)C1C | O=C1C=NN=CS1(=O)=O | 203.179 | 43.6652 | -1.7989 | 6 | 1 | 18 | 119.02 |
CN1C(C(O)=O)C2=C(O)SC(N)=C12 | CN1c2c(N)sc(O)c2C1C(=O)O | false | CC(C)C1C(C)C2C(C)CC(C)C12 | c1scc2c1CN2 | 200.219 | 49.176 | 0.6114 | 5 | 3 | 21 | 86.79 |
CC(CN)OC(C)(C)C1=NN=CS1 | CC(CN)OC(C)(C)c1nncs1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1nncs1 | 201.295 | 52.5364 | 1.137 | 5 | 1 | 28 | 61.03 |
OCC1CCCC2=C1S(=O)(=O)OC2 | O=S1(=O)OCC2=C1C(CO)CCC2 | false | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)OCC2=C1CCCC2 | 204.247 | 46.3246 | 0.3929 | 4 | 1 | 25 | 63.6 |
C=CC12OCC=C1NS(=O)(=O)NO2 | C=CC12OCC=C1NS(=O)(=O)NO2 | true | CCC12CCCC1CC(C)(C)CC2 | O=S1(=O)NOC2OCC=C2N1 | 204.207 | 43.2392 | -0.848 | 4 | 2 | 21 | 76.66 |
C(CC1=CSC2=C1N=NS2)C1CN1 | c1sc2snnc2c1CCC1CN1 | false | C1CC2CCC(CCC3CC3)C2C1 | c1sc2snnc2c1CCC1CN1 | 211.315 | 55.4037 | 1.6572 | 5 | 1 | 22 | 47.72 |
CN(N1OC(=O)C(=O)S1)C(C)(C)C | CN(n1oc(=O)c(=O)s1)C(C)(C)C | false | CC1CC(C(C)C(C)(C)C)CC1C | O=c1o[nH]sc1=O | 204.251 | 51.009 | 0.2293 | 6 | 0 | 25 | 55.45 |
OC12CC1S(=O)(=O)ON(C=N)C=C2 | N=CN1C=CC2(O)CC2S(=O)(=O)O1 | false | CCC1CCC2(C)CC2C(C)(C)C1 | O=S1(=O)ONC=CC2CC21 | 204.207 | 43.1223 | -0.81243 | 5 | 2 | 21 | 90.69 |
CC1C(C(N)=N)S(=O)(=O)CC1(C)C | CC1C(C(=N)N)S(=O)(=O)CC1(C)C | false | CC(C)C1C(C)C(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 204.295 | 52.4339 | 0.38167 | 3 | 2 | 29 | 84.01 |
CC1CC(C#N)C(=C1)S(=O)(=O)C=C | C=CS(=O)(=O)C1=CC(C)CC1C#N | false | CCC1CC(C)CC1C(C)(C)CC | C1=CCCC1 | 197.259 | 50.0838 | 1.60818 | 3 | 0 | 24 | 57.93 |
C#CC1=C2NCC#CC=CC(S2)=C1 | C#Cc1cc2sc1NCC#CC=C2 | false | CCC1CC2CCCCCCC1C2 | C1#CCNc2ccc(s2)C=C1 | 185.251 | 57.5537 | 2.1715 | 2 | 1 | 20 | 12.03 |
CC1CCS(=O)(=O)C(C)CC(C)=C1 | CC1=CC(C)CCS(=O)(=O)C(C)C1 | false | CC1CCC(C)(C)C(C)CC(C)C1 | O=S1(=O)CCC=CCCC1 | 202.319 | 55.4038 | 2.1659 | 2 | 0 | 31 | 34.14 |
CC(COS(N)(=O)=O)=CC=CC#C | C#CC=CC=C(C)COS(N)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 201.247 | 50.7892 | 0.3422 | 3 | 1 | 24 | 69.39 | |
CC1C2CNC(C2)C2=C1NC(=O)S2 | CC1c2[nH]c(=O)sc2C2CC1CN2 | false | CC1CC2C3CCC(C3)C(C)C2C1 | O=c1[nH]c2c(s1)C1CC(CN1)C2 | 196.275 | 52.2054 | 1.2041 | 3 | 2 | 25 | 44.89 |
CNC1(CC2=C(O)SN=C12)C(C)C | CNC1(C(C)C)Cc2c1nsc2O | false | CCC1(C(C)C)CC2C(C)CCC21 | c1snc2c1CC2 | 198.291 | 53.0585 | 1.4755 | 4 | 2 | 27 | 45.15 |
CC=NN1C(=N)SN=C1OC(C)C | CC=Nn1c(OC(C)C)nsc1=N | false | CCCC1C(C)CCC1CC(C)C | N=c1[nH]cns1 | 200.267 | 51.2867 | 1.06507 | 6 | 1 | 25 | 63.26 |
CC1=NNCC2(CN2)C2=NSC=C12 | CC1=NNCC2(CN2)c2nscc21 | false | CC1CCCC2(CC2)C2CCCC12 | C1=NNCC2(CN2)c2nscc21 | 194.263 | 52.0084 | 0.2688 | 5 | 2 | 23 | 59.22 |
CC=CC1(O)CC11CS(=O)(=O)NN1 | CC=CC1(O)CC12CS(=O)(=O)NN2 | false | CCCC1(C)CC12CCC(C)(C)C2 | O=S1(=O)CC2(CC2)NN1 | 204.251 | 47.17 | -1.1263 | 4 | 3 | 25 | 78.43 |
NC(=S)NCC=CCC1NC1C#N | N#CC1NC1CC=CCNC(N)=S | false | CCC1CC1CCCCCC(C)C | C1CN1 | 196.279 | 54.8698 | -0.37012 | 3 | 3 | 25 | 83.78 |
NS(=O)(=O)C1(O)CC(=O)CNN=C1 | NS(=O)(=O)C1(O)C=NNCC(=O)C1 | false | CC1CCCCC(C)(C(C)(C)C)C1 | O=C1CCC=NNC1 | 207.211 | 44.1757 | -2.4883 | 6 | 3 | 22 | 121.85 |
CC1OC2=NSC(N)=C2CCC1=O | CC1Oc2nsc(N)c2CCC1=O | false | CC1CCC2C(C)CCC2CC1C | O=C1CCc2csnc2OC1 | 198.247 | 49.9444 | 1.0079 | 5 | 1 | 23 | 65.21 |
CC(COC=NO)=CC1=CN=CS1 | CC(=Cc1cncs1)COC=NO | false | CCCCCC(C)CC1CCCC1 | c1cscn1 | 198.247 | 51.9955 | 1.9805 | 5 | 1 | 23 | 54.71 |
C=C1CNCCC11CNC(=S)NC1 | C=C1CNCCC12CNC(=S)NC2 | false | CC1CCC2(CCCCC2C)CC1 | C=C1CNCCC12CNC(=S)NC2 | 197.307 | 57.6631 | -0 | 2 | 3 | 28 | 36.09 |
ON=C1NCC(=C1)S(=O)(=O)CC=O | O=CCS(=O)(=O)C1=CC(=NO)NC1 | false | CCCC(C)(C)C1CCC(CC)C1 | N=C1C=CCN1 | 204.207 | 45.158 | -1.1251 | 5 | 2 | 21 | 95.83 |
CC(=O)NC(=N)S(=O)(=O)C(C)(C)O | CC(=O)NC(=N)S(=O)(=O)C(C)(C)O | true | CC(C)CC(C)C(C)(C)C(C)(C)C | 208.239 | 46.761 | -0.79953 | 5 | 3 | 25 | 107.32 | |
C=CC1CC2=C(OC1C=C)SN=N2 | C=CC1Cc2nnsc2OC1C=C | false | CCC1CC2CCCC2CC1CC | C1COc2snnc2C1 | 194.259 | 51.913 | 1.8298 | 4 | 0 | 23 | 35.01 |
CCNC1=CSC=C1C#CCCO | CCNc1cscc1C#CCCO | false | CCCCCC1CCCC1CCC | c1ccsc1 | 195.287 | 57.0635 | 1.9138 | 3 | 2 | 26 | 32.26 |
CCS(=O)(=O)CN(C)CCON=C | C=NOCCN(C)CS(=O)(=O)CC | false | CCCCCC(C)CC(C)(C)CC | 208.283 | 52.4588 | -0.0574 | 5 | 0 | 29 | 58.97 | |
ON=CN1CC2CC1C1=C2C=NS1 | ON=CN1CC2CC1c1sncc12 | false | CCCC1CC2CC1C1CCCC21 | c1nsc2c1C1CNC2C1 | 195.247 | 49.1975 | 1.4046 | 4 | 1 | 22 | 48.72 |
CC1=C(C=C(S1)N(C=O)N=C)C#C | C#Cc1cc(N(C=O)N=C)sc1C | false | CCC1CC(C(CC)CC)CC1C | c1ccsc1 | 192.243 | 55.083 | 1.61622 | 3 | 0 | 21 | 32.67 |
CN1CC1CC1=CCCOS1(=O)=O | CN1CC1CC1=CCCOS1(=O)=O | true | CC1CC1CC1CCCCC1(C)C | O=S1(=O)OCCC=C1CC1CN1 | 203.263 | 48.6068 | 0.3245 | 4 | 0 | 26 | 46.38 |
CS(=O)(=O)C1CC1C1N=CNC1=O | CS(=O)(=O)C1CC1C1N=CNC1=O | true | CC1CCCC1C1CC1C(C)(C)C | O=C1NC=NC1C1CC1 | 202.235 | 47.1615 | -1.0538 | 4 | 1 | 23 | 75.6 |
CC1OS(=O)(=O)C2NC(C)C=CC12 | CC1C=CC2C(C)OS(=O)(=O)C2N1 | false | CC1CCC2C(C)CC(C)(C)C2C1 | O=S1(=O)OCC2C=CCNC21 | 203.263 | 48.4825 | 0.2251 | 4 | 1 | 26 | 55.4 |
CC1(CC1C=O)N=CNNC(N)=S | CC1(N=CNNC(N)=S)CC1C=O | false | CCC1CC1(C)CCCCC(C)C | C1CC1 | 200.267 | 54.1248 | -0.67 | 3 | 3 | 25 | 79.51 |
OCC1NCC1(C#C)S(=O)(=O)C#N | C#CC1(S(=O)(=O)C#N)CNC1CO | false | CCC1CCC1(CC)C(C)(C)CC | C1CNC1 | 200.219 | 44.9733 | -1.78162 | 5 | 2 | 21 | 90.19 |
CCC1(C)CS(=O)(=O)N1NCC#C | C#CCNN1C(C)(CC)CS1(=O)=O | false | CCCCC1C(C)(C)CC1(C)CC | O=S1(=O)CCN1 | 202.279 | 51.1575 | -0.0617 | 3 | 1 | 27 | 49.41 |
CC=CCOC(=C)N(N=C)C(N)=S | C=NN(C(=C)OCC=CC)C(N)=S | false | CCCCCC(C)C(CC)C(C)C | 199.279 | 58.0794 | 1.2115 | 3 | 1 | 26 | 50.85 | |
OC1CC(=N)NC=C1C1=CN=NS1 | N=C1CC(O)C(c2cnns2)=CN1 | false | CC1CCC(C2CCCC2)C(C)C1 | N=C1CCC(c2cnns2)=CN1 | 196.235 | 49.3722 | 0.21047 | 5 | 3 | 21 | 81.89 |
NCC(N)CC1C=CN(O)S1(=O)=O | NCC(N)CC1C=CN(O)S1(=O)=O | true | CCC(C)CC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 207.255 | 47.1201 | -1.4206 | 5 | 3 | 26 | 109.65 |
CC=CCC1=C(Cl)C(C)=NC(=N)O1 | CC=CCc1oc(=N)nc(C)c1Cl | false | CCCCC1CC(C)CC(C)C1C | N=c1nccco1 | 198.653 | 50.6227 | 2.23449 | 3 | 1 | 24 | 49.88 |
COC1=NSC2=C1SC(O)=C2C=C | C=Cc1c(O)sc2c(OC)nsc12 | false | CCC1CCC2C(CC)C(C)CC12 | c1cc2sncc2s1 | 213.283 | 55.8048 | 2.715 | 5 | 1 | 20 | 42.35 |
C=CC1=COCS(=O)(=O)C=CC#C1 | C=CC1=COCS(=O)(=O)C=CC#C1 | true | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C=CC#CC=COC1 | 196.227 | 50.0678 | 0.9759 | 3 | 0 | 21 | 43.37 |
CCC1C(C)N(CCN)NS1(=O)=O | CCC1C(C)N(CCN)NS1(=O)=O | true | CCCC1CC(C)(C)C(CC)C1C | O=S1(=O)CCNN1 | 207.299 | 51.3569 | -0.7378 | 4 | 2 | 30 | 75.43 |
CNNS(=O)(=O)NC1CCC1NC | CNNS(=O)(=O)NC1CCC1NC | true | CCCC(C)(C)CC1CCC1CC | C1CCC1 | 208.287 | 50.1206 | -1.7048 | 4 | 4 | 29 | 82.26 |
O=S(=O)(CCCC1CO1)NCC#C | C#CCNS(=O)(=O)CCCC1CO1 | false | CCCCC(C)(C)CCCC1CC1 | C1CO1 | 203.263 | 49.5965 | -0.282 | 3 | 1 | 26 | 58.7 |
CC1NS(=O)(=O)C2C=CC1(C)C=C2 | CC1NS(=O)(=O)C2C=CC1(C)C=C2 | true | CC1CC(C)(C)C2CCC1(C)CC2 | O=S1(=O)NCC2C=CC1C=C2 | 199.275 | 51.6925 | 0.8088 | 2 | 1 | 26 | 46.17 |
CN1C(=N)C=CC(Cl)=C1C1CC1N | Cn1c(C2CC2N)c(Cl)ccc1=N | false | CC1CCC(C)C(C2CC2C)C1C | N=c1cccc(C2CC2)[nH]1 | 197.669 | 51.6111 | 0.97257 | 3 | 2 | 25 | 54.8 |
CC1=CCC(N1C(N)=S)C1(N)CC1 | CC1=CCC(C2(N)CC2)N1C(N)=S | false | CC(C)C1C(C)CCC1C1(C)CC1 | C1=CNC(C2CC2)C1 | 197.307 | 56.9388 | 0.6994 | 2 | 2 | 28 | 55.28 |
O=S1(=O)CC2CC2N1C1=COCC1 | O=S1(=O)CC2CC2N1C1=COCC1 | true | CC1(C)CC2CC2C1C1CCCC1 | O=S1(=O)CC2CC2N1C1=COCC1 | 201.247 | 46.1728 | 0.282 | 3 | 0 | 24 | 46.61 |
CCC1(CNC(=S)N(O)C=N)CC1 | CCC1(CNC(=S)N(O)C=N)CC1 | true | CCC(C)C(C)CCC1(CC)CC1 | C1CC1 | 201.295 | 54.9679 | 1.34937 | 3 | 3 | 28 | 59.35 |
COC1=C(O)SN=C1C=CC1CO1 | COc1c(C=CC2CO2)nsc1O | false | CCC1C(C)CCC1CCC1CC1 | C(=CC1CO1)c1ccsn1 | 199.231 | 49.1048 | 1.2693 | 5 | 1 | 22 | 54.88 |
CC1C2(CC#C)NC2C(O)S1(=O)=O | C#CCC12NC1C(O)S(=O)(=O)C2C | false | CCCC12CC1C(C)C(C)(C)C2C | O=S1(=O)CC2NC2C1 | 201.247 | 47.4933 | -1.1444 | 4 | 2 | 24 | 76.31 |
C=CC1CN1N=C1NC(=CS1)C#N | C=CC1CN1N=c1[nH]c(C#N)cs1 | false | CCC1CCC(CC2CC2CC)C1 | c1csc(=NN2CC2)[nH]1 | 192.247 | 49.6387 | 0.63378 | 4 | 1 | 21 | 54.95 |
CC(C)CC1CC(C)C2=C1N=CS2 | CC(C)CC1CC(C)c2scnc21 | false | CC(C)CC1CC(C)C2CCCC12 | c1nc2c(s1)CCC2 | 195.331 | 57.342 | 3.78 | 2 | 0 | 30 | 12.89 |
CN1SC2=NNS(=O)(=O)CCC2=C1 | CN1C=C2CCS(=O)(=O)NN=C2S1 | false | CC1CC2CCC(C)(C)CCC2C1 | O=S1(=O)CCC2=CNSC2=NN1 | 219.291 | 52.4115 | 0.1005 | 5 | 1 | 22 | 61.77 |
CNC(=S)NC1C2C(O)C2OC1C | CNC(=S)NC1C(C)OC2C(O)C12 | false | CCC(C)CC1C(C)CC2C(C)C12 | C1CC2CC2O1 | 202.279 | 52.4132 | -0.7731 | 3 | 3 | 27 | 53.52 |
CC(CC(C)=O)CC1=C(Cl)C=NO1 | CC(=O)CC(C)Cc1oncc1Cl | false | CC(C)CC(C)CC1CCCC1C | c1cnoc1 | 201.653 | 49.679 | 2.4857 | 3 | 0 | 25 | 43.1 |
CC1=C(CN(O)C=N)C(C=C)=CS1 | C=Cc1csc(C)c1CN(O)C=N | false | CCC(C)CC1C(C)CCC1CC | c1ccsc1 | 196.275 | 55.2602 | 2.49779 | 3 | 2 | 25 | 47.32 |
CCN1C2CC2N=C2SC(C)=NN12 | CCN1C2CC2N=C2SC(C)=NN21 | false | CCC1C2CC(C)CC2CC2CC21 | C1=NN2NC3CC3N=C2S1 | 196.279 | 54.547 | 1.116 | 5 | 0 | 25 | 31.2 |
NC1=CSC2=C1C(O)=C(ON=C)S2 | C=NOc1sc2scc(N)c2c1O | false | CCCC1CC2CCC(C)C2C1C | c1cc2ccsc2s1 | 214.271 | 55.9562 | 2.245 | 6 | 2 | 19 | 67.84 |
NC(=O)C#CC=CN1SC(=O)C=C1 | NC(=O)C#CC=Cn1ccc(=O)s1 | false | CC(C)CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 194.215 | 50.8794 | -0.1308 | 4 | 1 | 19 | 65.09 |
CC1=C(CN2SC=CC2=N)CCC1 | CC1=C(Cn2sccc2=N)CCC1 | false | CC1CCCC1CC1CCCC1C | N=c1ccsn1CC1=CCCC1 | 194.303 | 54.7147 | 2.52947 | 3 | 1 | 27 | 28.78 |
CN=C(C#C)N(O)CC1=CSC=N1 | C#CC(=NC)N(O)Cc1cscn1 | false | CCC(CC)C(C)CC1CCCC1 | c1cscn1 | 195.247 | 51.6355 | 0.9958 | 4 | 1 | 22 | 48.72 |
CC(=C)CC1=C(C)S(=O)(=O)C2CC12 | C=C(C)CC1=C(C)S(=O)(=O)C2CC12 | false | CC(C)CC1C2CC2C(C)(C)C1C | O=S1(=O)C=CC2CC21 | 198.287 | 52.9458 | 2.0435 | 2 | 0 | 27 | 34.14 |
CC1=C(CO)C=NNS(=O)(=O)C1O | CC1=C(CO)C=NNS(=O)(=O)C1O | true | CCC1CCCC(C)(C)C(C)C1C | O=S1(=O)CC=CC=NN1 | 206.223 | 46.3401 | -1.4676 | 5 | 3 | 23 | 98.99 |
CC1(CCC1)C#CC1=C(O)SC=N1 | CC1(C#Cc2ncsc2O)CCC1 | false | CC1CCCC1CCC1(C)CCC1 | C(#CC1CCC1)c1cscn1 | 193.271 | 52.6148 | 2.3904 | 3 | 1 | 24 | 33.12 |
O=C1OC(C=C1)=NN1CS(=O)(=O)C1 | O=C1C=CC(=NN2CS(=O)(=O)C2)O1 | false | CC1CCC(CC2CC(C)(C)C2)C1 | O=C1C=CC(=NN2CS(=O)(=O)C2)O1 | 202.191 | 43.1598 | -0.9417 | 6 | 0 | 19 | 76.04 |
COC1=CS(=O)(=O)N(C)OCC1C | COC1=CS(=O)(=O)N(C)OCC1C | true | CCC1CC(C)(C)C(C)CCC1C | O=S1(=O)C=CCCON1 | 207.251 | 46.8908 | 0.3171 | 4 | 0 | 26 | 55.84 |
O=S1(=O)CCC(O1)C1(CCO1)C#C | C#CC1(C2CCS(=O)(=O)O2)CCO1 | false | CCC1(C2CCC(C)(C)C2)CCC1 | O=S1(=O)CCC(C2CCO2)O1 | 202.231 | 45.4098 | -0.1026 | 4 | 0 | 23 | 52.6 |
NN1C2C(CC(=C)NC2=O)NC1=S | C=C1CC2NC(=S)N(N)C2C(=O)N1 | false | CC1CC(C)C2C(C1)CC(C)C2C | C=C1CC2NC(=S)NC2C(=O)N1 | 198.251 | 51.2358 | -1.179 | 3 | 3 | 23 | 70.39 |
COC1CC1N1CC1CS(N)(=O)=O | COC1CC1N1CC1CS(N)(=O)=O | true | CCC1CC1C1CC1CC(C)(C)C | C1CC1N1CC1 | 206.267 | 47.6702 | -1.2536 | 4 | 1 | 27 | 72.4 |
CC1C2OC2CN1C1=C(O)SC=N1 | CC1C2OC2CN1c1ncsc1O | false | CC1CCCC1C1CC2CC2C1C | c1nc(N2CC3OC3C2)cs1 | 198.247 | 49.2478 | 0.8246 | 5 | 1 | 23 | 48.89 |
CC1C=NN(C(C)=CCO)S1(=O)=O | CC(=CCO)N1N=CC(C)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CC=NN1 | 204.251 | 49.5556 | -0.0978 | 4 | 1 | 25 | 69.97 |
O=C1SNC2=C1CCCC1NC1C2 | O=c1s[nH]c2c1CCCC1NC1C2 | false | CC1CCC2CC3CC3CCCC12 | O=c1s[nH]c2c1CCCC1NC1C2 | 196.275 | 52.2934 | 0.6556 | 3 | 2 | 25 | 54.8 |
CC=NNCCC1=CSN=C1C#N | CC=NNCCc1csnc1C#N | false | CCCCCCC1CCCC1CC | c1cnsc1 | 194.263 | 52.7017 | 1.15258 | 5 | 1 | 23 | 61.07 |
CC12NS(=O)(=O)C1OC(=C)C21CN1 | C=C1OC2C(C)(NS2(=O)=O)C12CN2 | false | CC1CC2C(C)(C)CC2(C)C12CC2 | C=C1OC2C(NS2(=O)=O)C12CN2 | 202.235 | 45.2072 | -1.1099 | 4 | 2 | 23 | 77.34 |
CC(=C)OCC(C)(N)C1=CN=CS1 | C=C(C)OCC(C)(N)c1cncs1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1cscn1 | 198.291 | 54.4194 | 1.8672 | 4 | 1 | 27 | 48.14 |
CC(=CNC(=N)C1=NN=CS1)C#C | C#CC(C)=CNC(=N)c1nncs1 | false | CCC(C)CCC(C)C1CCCC1 | c1nncs1 | 192.247 | 52.4634 | 0.99007 | 4 | 2 | 21 | 61.66 |
CNC(=S)NCCCC1=CC=CC1 | CNC(=S)NCCCC1=CC=CC1 | true | CCC(C)CCCCC1CCCC1 | C1=CCC=C1 | 196.319 | 60.7344 | 1.7468 | 1 | 2 | 29 | 24.06 |
OCC1CC=CC1CS(=O)(=O)NO | O=S(=O)(CC1C=CCC1CO)NO | false | CCC1CCCC1CC(C)(C)CC | C1=CCCC1 | 207.251 | 46.5318 | -0.5204 | 4 | 3 | 26 | 86.63 |
O=CC12CS(=O)(=O)C3NC13C=NN2 | O=CC12CS(=O)(=O)C3NC31C=NN2 | false | CCC12CCCC13CC3C(C)(C)C2 | O=S1(=O)CC2NN=CC23NC31 | 201.207 | 43.8642 | -2.3904 | 6 | 2 | 20 | 97.54 |
CC(=O)CCN(NC(N)=S)C(C)=O | CC(=O)CCN(NC(N)=S)C(C)=O | true | CC(C)CCC(CC(C)C)C(C)C | 203.267 | 52.6061 | -0.4378 | 3 | 2 | 26 | 75.43 | |
COS(=O)(=O)CCC1=C(N)C=CS1 | COS(=O)(=O)CCc1sccc1N | false | CCC(C)(C)CCC1CCCC1C | c1ccsc1 | 221.303 | 53.2312 | 0.849 | 5 | 1 | 24 | 69.39 |
CC1NCC1C1=C(C)C(O)=C(C)S1 | Cc1sc(C2CNC2C)c(C)c1O | false | CC1CC(C2CCC2C)C(C)C1C | c1csc(C2CNC2)c1 | 197.303 | 55.6635 | 2.14584 | 3 | 2 | 28 | 32.26 |
COC1=C2N=COC2=C2SC=CN12 | COc1c2ncoc2c2sccn12 | false | CCC1C2CCCC2C2CCCC12 | c1nc2cn3ccsc3c2o1 | 194.215 | 49.393 | 2.1506 | 5 | 0 | 19 | 39.67 |
CCC=C(CC(C)N)C1=CC=CS1 | CCC=C(CC(C)N)c1cccs1 | false | CCCC(CC(C)C)C1CCCC1 | c1ccsc1 | 195.331 | 60.8534 | 3.2788 | 2 | 1 | 30 | 26.02 |
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