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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CS(=O)(=O)C1=NNC2=NNC=C12 | C=CS(=O)(=O)c1n[nH]c2n[nH]cc12 | false | CCC(C)(C)C1CCC2CCCC21 | c1n[nH]c2n[nH]cc12 | 198.207 | 45.6222 | 0.2032 | 4 | 2 | 19 | 91.5 |
ClC1=CN2NC3CCCC3OC2=C1 | Clc1cc2n(c1)NC1CCCC1O2 | false | CC1CC2CC3CCCC3CC2C1 | c1cc2n(c1)NC1CCCC1O2 | 198.653 | 50.8577 | 1.9985 | 3 | 1 | 24 | 26.19 |
NN1C2=COC=C2C2=C1SC=C2N | Nc1csc2c1c1cocc1n2N | false | CC1CCC2C(C)C3CCCC3C12 | c1cc2c([nH]c3cocc32)s1 | 193.231 | 54.1498 | 1.745 | 5 | 2 | 20 | 70.11 |
CCC1(CO)CCN1S(=O)(=O)C#C | C#CS(=O)(=O)N1CCC1(CC)CO | false | CCC(C)(C)C1CCC1(CC)CC | C1CNC1 | 203.263 | 49.1836 | -0.2463 | 3 | 1 | 26 | 57.61 |
CC(=O)C1=C2CC(=C)ON2SC1=O | C=C1Cc2c(C(C)=O)c(=O)sn2O1 | false | CC1CC2CC(C)C(C(C)C)C2C1 | C=C1Cc2cc(=O)sn2O1 | 197.215 | 48.0075 | 0.6108 | 5 | 0 | 20 | 48.3 |
NC1=C(NCC(=NO)C#N)C=CS1 | N#CC(CNc1ccsc1N)=NO | false | CCC(CC)CCC1CCCC1C | c1ccsc1 | 196.235 | 52.0556 | 1.09598 | 6 | 3 | 21 | 94.43 |
CC(CN)NC1=C(Cl)C(O)=C(C)O1 | Cc1oc(NC(C)CN)c(Cl)c1O | false | CCC(C)CC1CC(C)C(C)C1C | c1ccoc1 | 204.657 | 52.2589 | 1.70612 | 4 | 3 | 26 | 71.42 |
OC1(CC=O)CC2CS(=O)(=O)OC12 | O=CCC1(O)CC2CS(=O)(=O)OC21 | false | CCCC1(C)CC2CC(C)(C)CC21 | O=S1(=O)CC2CCC2O1 | 206.219 | 42.3976 | -0.945 | 5 | 1 | 23 | 80.67 |
OC=C1C2=C(CCO2)C=NS1(=O)=O | O=S1(=O)N=CC2=C(OCC2)C1=CO | false | CCC1C2CCCC2CCC1(C)C | C=C1C2=C(C=NS1(=O)=O)CCO2 | 201.203 | 45.7186 | 0.4744 | 4 | 1 | 20 | 75.96 |
CC(=O)CNC1=C(SN=N1)N1CC1 | CC(=O)CNc1nnsc1N1CC1 | false | CC(C)CCC1CCCC1C1CC1 | c1nnsc1N1CC1 | 198.251 | 51.2927 | 0.359 | 6 | 1 | 23 | 57.89 |
NCC1=COCC(NC(N)=S)C1O | NCC1=COCC(NC(N)=S)C1O | true | CCC1CCCC(CC(C)C)C1C | C1=COCCC1 | 203.267 | 52.8053 | -1.5781 | 4 | 4 | 26 | 93.53 |
NC1(CC1S(=O)(=O)OCC=C)C#C | C#CC1(N)CC1S(=O)(=O)OCC=C | false | CCCCC(C)(C)C1CC1(C)CC | C1CC1 | 201.247 | 49.2252 | -0.3782 | 4 | 1 | 24 | 69.39 |
CNC1C2C3C(OC)C3C1S2(=O)=O | CNC1C2C3C(OC)C3C1S2(=O)=O | true | CCC1C2C1C1C(CC)C2C1(C)C | O=S1(=O)C2CC1C1CC12 | 203.263 | 47.1205 | -0.9854 | 4 | 1 | 26 | 55.4 |
NCC1CC1C1=C(SN=N1)C1CC1 | NCC1CC1c1nnsc1C1CC1 | false | CCC1CC1C1CCCC1C1CC1 | C1CC1c1nnsc1C1CC1 | 195.291 | 51.7864 | 1.4777 | 4 | 1 | 26 | 51.8 |
CN1C2C(N)C2C2=C(C=CS2)C1=N | CN1C(=N)c2ccsc2C2C(N)C21 | false | CC1C(C)C2C(C)C2C2CCCC12 | N=C1NC2CC2c2sccc21 | 193.275 | 53.4151 | 0.81197 | 3 | 2 | 24 | 53.11 |
CC1=CC(=CS1)C(N)(C#C)C(O)=O | C#CC(N)(C(=O)O)c1csc(C)c1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | c1ccsc1 | 195.243 | 51.3902 | 0.92832 | 3 | 2 | 22 | 63.32 |
CCC1(O)CC(=C)C2=CSC(C)=C12 | C=C1CC(O)(CC)c2c1csc2C | false | CCC1(C)CC(C)C2CCC(C)C21 | C=C1CCc2cscc21 | 194.299 | 56.8948 | 3.07102 | 2 | 1 | 27 | 20.23 |
CNN=C1CS(=O)(=O)C2=COCC12 | CNN=C1CS(=O)(=O)C2=COCC21 | false | CCCC1CC(C)(C)C2CCCC12 | N=C1CS(=O)(=O)C2=COCC12 | 202.235 | 47.8065 | -0.522 | 5 | 1 | 23 | 67.76 |
NC1=NN(CCCO)CCS1(=O)=O | NC1=NN(CCCO)CCS1(=O)=O | true | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)C=NNCC1 | 207.255 | 48.685 | -1.6711 | 6 | 2 | 26 | 95.99 |
CCNN=C1OC2=C(S1)C(O)CO2 | CCNN=c1oc2c(s1)C(O)CO2 | false | CCCCC1CC2CCC(C)C2C1 | N=c1oc2c(s1)CCO2 | 202.235 | 46.2795 | 0.1921 | 6 | 2 | 23 | 66.99 |
NN(C(N)=S)C1=NOC(C=C)C=C1 | C=CC1C=CC(N(N)C(N)=S)=NO1 | false | CCC1CCC(C(C)C(C)C)CC1 | C1=CCON=C1 | 198.251 | 54.4568 | -0.1398 | 4 | 2 | 23 | 76.87 |
COC=CC1=NC=C(CCC#N)S1 | COC=Cc1ncc(CCC#N)s1 | false | CCCCC1CCC(CCCC)C1 | c1cscn1 | 194.259 | 52.091 | 2.21638 | 4 | 0 | 23 | 45.91 |
OCC1=C(OS(=O)(=O)C1C#N)C=C | C=CC1=C(CO)C(C#N)S(=O)(=O)O1 | false | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)CC=CO1 | 201.203 | 43.7146 | -0.32902 | 5 | 1 | 20 | 87.39 |
CN1CC(=O)C2=C(OC1=O)C=CS2 | CN1CC(=O)c2sccc2OC1=O | false | CC1CC(C)C2CCCC2CC1C | O=C1NCC(=O)c2sccc2O1 | 197.215 | 47.3035 | 1.375 | 4 | 0 | 20 | 46.61 |
CC12CN(CC#N)C1S(=O)(=O)NO2 | CC12CN(CC#N)C1S(=O)(=O)NO2 | true | CCCC1CC2(C)CCC(C)(C)C12 | O=S1(=O)NOC2CNC21 | 203.223 | 42.5195 | -1.22502 | 5 | 1 | 22 | 82.43 |
NC(=O)S(=O)(=O)C1=CC2OC1C=C2 | NC(=O)S(=O)(=O)C1=CC2C=CC1O2 | false | CC(C)C(C)(C)C1CC2CCC1C2 | C1=CC2C=CC1O2 | 201.203 | 44.3872 | -0.299 | 4 | 1 | 20 | 86.46 |
OC1COCC2=C(SC(=N)N2)C1=O | N=c1[nH]c2c(s1)C(=O)C(O)COC2 | false | CC1CC2CCCC(C)C(C)C2C1 | N=c1[nH]c2c(s1)C(=O)CCOC2 | 200.219 | 44.5177 | -0.37053 | 5 | 3 | 21 | 86.17 |
CC1=C(CCO1)S(=O)(=O)NCC#N | CC1=C(S(=O)(=O)NCC#N)CCO1 | false | CCCCC(C)(C)C1CCCC1C | C1=COCC1 | 202.235 | 45.8045 | 0.08118 | 4 | 1 | 23 | 79.19 |
CS(=O)(=O)C1(NCC(=C)C1=C)C#C | C#CC1(S(C)(=O)=O)NCC(=C)C1=C | false | CCC1(C(C)(C)C)CCC(C)C1C | C=C1CNCC1=C | 197.259 | 52.6905 | 0.0761 | 3 | 1 | 24 | 46.17 |
OC(C#C)C1=C(NC=N)C(Cl)=CS1 | C#CC(O)c1scc(Cl)c1NC=N | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 214.677 | 55.5282 | 2.08707 | 3 | 3 | 20 | 56.11 |
NC1CC(C1)C=CC1=NNC(=N)S1 | N=c1[nH]nc(C=CC2CC(N)C2)s1 | false | CC1CCC(CCC2CC(C)C2)C1 | N=c1[nH]nc(C=CC2CCC2)s1 | 196.279 | 52.0528 | 0.70117 | 4 | 3 | 25 | 78.55 |
C1ON=CN2OC=NC3=CSC1=C23 | C1=NOCc2scc3c2N1OC=N3 | false | C1CCC2CCC3CCCC(C1)C23 | C1=NOCc2scc3c2N1OC=N3 | 195.203 | 49.316 | 1.633 | 6 | 0 | 18 | 46.42 |
NC1C=COC2=C(C=NS2)C1C=C | C=CC1c2cnsc2OC=CC1N | false | CCC1C(C)CCCC2CCCC21 | C1=COc2sncc2CC1 | 194.259 | 52.7954 | 1.6461 | 4 | 1 | 23 | 48.14 |
CC(C=O)C1CNC(=S)N(O1)C=N | CC(C=O)C1CNC(=S)N(C=N)O1 | false | CCC(C)C1CCC(C)C(CC)C1 | S=C1NCCON1 | 201.251 | 51.3244 | -0.08123 | 4 | 2 | 24 | 65.42 |
CS(=O)(=O)C1C2NCC1C(O)C=C2 | CS(=O)(=O)C1C2C=CC(O)C1CN2 | false | CC1CCC2CCC1C2C(C)(C)C | C1=CC2CC(C1)CN2 | 203.263 | 49.0593 | -1.0817 | 4 | 2 | 26 | 66.4 |
CCC1=CCS(=O)(=O)NC(=N)NC1 | CCC1=CCS(=O)(=O)NC(=N)NC1 | true | CCC1CCC(C)CC(C)(C)CC1 | N=C1NCC=CCS(=O)(=O)N1 | 203.267 | 51.0259 | -0.21983 | 3 | 3 | 26 | 82.05 |
CN=C1SNC=C1CCC(=O)NN | CN=c1s[nH]cc1CCC(=O)NN | false | CCC(C)CCC1CCCC1CC | N=c1cc[nH]s1 | 200.267 | 50.8078 | -0.4708 | 4 | 3 | 25 | 83.27 |
CN1CC(N)C(C)(O)C2=C1N=CS2 | CN1CC(N)C(C)(O)c2scnc21 | false | CC1CC(C)C(C)(C)C2CCCC12 | c1nc2c(s1)CCCN2 | 199.279 | 52.9302 | 0.1277 | 5 | 2 | 26 | 62.38 |
CC(=C)C1=C(C)NS(=O)(=O)C(=C)C1 | C=C(C)C1=C(C)NS(=O)(=O)C(=C)C1 | false | CC(C)C1CC(C)C(C)(C)CC1C | C=C1CC=CNS1(=O)=O | 199.275 | 53.3265 | 1.6733 | 2 | 1 | 26 | 46.17 |
S=C1NCCCNCC#CC=NN1 | S=C1NCCCNCC#CC=NN1 | true | CC1CCCCCCCCCCC1 | S=C1NCCCNCC#CC=NN1 | 196.279 | 57.4911 | -0.567 | 3 | 3 | 25 | 48.45 |
CC(C)S(=O)(=O)CC(C=NO)C#N | CC(C)S(=O)(=O)CC(C#N)C=NO | false | CCCC(CC)CC(C)(C)C(C)C | 204.251 | 48.3043 | 0.40938 | 5 | 1 | 25 | 90.52 | |
CCC1(NC(=S)N(O)C(C)=C1)C#N | CCC1(C#N)C=C(C)N(O)C(=S)N1 | false | CCC1(CC)CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 197.263 | 51.7512 | 1.14188 | 3 | 2 | 24 | 59.29 |
CCC(=C)C(=O)N(NC)C(=S)NC | C=C(CC)C(=O)N(NC)C(=S)NC | false | CCC(C)C(C)C(CC)C(C)CC | 201.295 | 56.9944 | 0.4199 | 3 | 2 | 28 | 44.37 | |
C1NC2CCOCCC3=C1C2=CS3 | c1sc2c3c1C(CCOCC2)NC3 | false | C1CCC2CCC3C(CC1)CCC23 | c1sc2c3c1C(CCOCC2)NC3 | 195.287 | 53.0397 | 1.8552 | 3 | 1 | 26 | 21.26 |
CCNC1CON(C)C=NS1(=O)=O | CCNC1CON(C)C=NS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=S1(=O)CCONC=N1 | 207.255 | 48.5915 | -0.8429 | 5 | 1 | 26 | 71 |
O=CC12CC1S(=O)(=O)COC1CC21 | O=CC12CC1S(=O)(=O)COC1CC12 | false | CCC12CC1C(C)(C)CCC1CC12 | O=S1(=O)COC2CC2C2CC21 | 202.231 | 43.6688 | -0.265 | 4 | 0 | 23 | 60.44 |
NC1CNCCCONS(=O)(=O)C1 | NC1CNCCCONS(=O)(=O)C1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)CCCNCCCON1 | 209.271 | 48.3366 | -1.842 | 5 | 3 | 28 | 93.45 |
CC=C(C1CC1N)C1=CSC=C1Cl | CC=C(c1cscc1Cl)C1CC1N | false | CCC(C1CCCC1C)C1CC1C | C=C(c1ccsc1)C1CC1 | 213.733 | 59.0624 | 3.152 | 2 | 1 | 25 | 26.02 |
ClC1=CSC(NC2=CC=CN2)=C1Cl | Clc1csc(Nc2ccc[nH]2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1c[nH]c(Nc2cccs2)c1 | 233.123 | 58.4144 | 4.1266 | 2 | 2 | 19 | 27.82 |
OCCC1OCC2=C1CNS2(=O)=O | O=S1(=O)NCC2=C1COC2CCO | false | CCCC1CCC2C1CCC2(C)C | O=S1(=O)NCC2=C1COC2 | 205.235 | 45.3913 | -1.0453 | 4 | 2 | 24 | 75.63 |
CC(C)(C)CN=CNC1=NSC=C1 | CC(C)(C)CN=CNc1ccsn1 | false | CC(C)(C)CCCCC1CCCC1 | c1cnsc1 | 197.307 | 58.5507 | 2.6294 | 3 | 1 | 28 | 37.28 |
ClC1=CSC=C1C1CNNC(=O)O1 | O=C1NNCC(c2cscc2Cl)O1 | false | CC1CCCC(C2CCCC2C)C1 | O=C1NNCC(c2ccsc2)O1 | 218.665 | 49.6894 | 1.687 | 4 | 2 | 20 | 50.36 |
O=C1NSC(CC#CCCC#N)=N1 | N#CCCC#CCc1nc(=O)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 193.231 | 49.0617 | 0.68108 | 4 | 1 | 20 | 69.54 |
ClC1=COC=CC1=NN1C=NC=N1 | Clc1coccc1=Nn1cncn1 | false | CC1CCCCC1CC1CCCC1 | c1ncn(N=c2ccocc2)n1 | 196.597 | 44.701 | 0.8885 | 5 | 0 | 18 | 56.21 |
CCOC1=CSC=C1C(N)=CC=O | CCOc1cscc1C(N)=CC=O | false | CCCC(C)C1CCCC1CCC | c1ccsc1 | 197.259 | 53.7164 | 1.6453 | 4 | 1 | 24 | 52.32 |
CC1NC2=C(N=C(S2)C#N)C2OC12 | CC1Nc2sc(C#N)nc2C2OC12 | false | CCC1CC2CC(C)C3CC3C2C1 | c1nc2c(s1)NCC1OC21 | 193.231 | 47.5277 | 1.26868 | 5 | 1 | 20 | 61.24 |
CC(C)OC(=C)CN(C=N)C(N)=S | C=C(CN(C=N)C(N)=S)OC(C)C | false | CCC(CC(C)CC(C)C)C(C)C | 201.295 | 57.6361 | 1.07777 | 3 | 2 | 28 | 62.34 | |
OC12CC1N1C=CSC1=NS2(=O)=O | O=S1(=O)N=C2SC=CN2C2CC21O | false | CC1(C)CC2CCCC2C2CC21C | O=S1(=O)N=C2SC=CN2C2CC21 | 218.259 | 48.2796 | -0.3333 | 5 | 1 | 19 | 69.97 |
CCN1CC(=NOC)C(C)S1(=O)=O | CCN1CC(=NOC)C(C)S1(=O)=O | true | CCCC1CC(CC)C(C)(C)C1C | N=C1CNS(=O)(=O)C1 | 206.267 | 50.0728 | 0.0426 | 4 | 0 | 27 | 58.97 |
OC1=C2N3N=CNC(=N)C3C2=CS1 | N=C1NC=NN2c3c(csc3O)C12 | false | CC1CCCC2C1C1CCC(C)C21 | N=C1NC=NN2c3cscc3C12 | 194.219 | 50.5582 | 0.83857 | 5 | 3 | 19 | 71.71 |
CC1(OC2=CSC(CCO)=C12)C#C | C#CC1(C)Oc2csc(CCO)c21 | false | CCCC1CCC2CC(C)(CC)C12 | c1scc2c1CO2 | 194.255 | 51.9218 | 1.5237 | 3 | 1 | 23 | 29.46 |
CNC1CC=CCOC2=C1C=NS2 | CNC1CC=CCOc2sncc21 | false | CCC1CCCCCC2CCCC12 | C1=CCOc2sncc2CC1 | 196.275 | 53.1667 | 1.7423 | 4 | 1 | 25 | 34.15 |
O=CN=C1CC2=C(N=CS2)C(=O)N1 | O=CN=C1Cc2scnc2C(=O)N1 | false | CCCC1CC(C)C2CCCC2C1 | N=C1Cc2scnc2C(=O)N1 | 195.203 | 46.7832 | -0.0161 | 4 | 1 | 18 | 71.42 |
C1C2CN3CC3C3=CC(NC12)=CS3 | c1sc2cc1NC1CC1CN1CC21 | false | C1CC2CC1CC1CC1CC1CC21 | c1sc2cc1NC1CC1CN1CC21 | 192.287 | 54.1507 | 1.9188 | 3 | 1 | 25 | 15.04 |
CCC(N)CNN1C2CC2NC1=S | CCC(N)CNN1C(=S)NC2CC21 | false | CCC(C)CCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 200.311 | 56.0348 | -0.4407 | 3 | 3 | 29 | 53.32 |
CC1CNC23CC12N(N)S(=O)(=O)C3 | CC1CNC23CC12N(N)S(=O)(=O)C3 | true | CC1CCC23CC(C)(C)C(C)C12C3 | O=S1(=O)CC23CC2(CCN3)N1 | 203.267 | 47.0589 | -1.3739 | 4 | 2 | 26 | 75.43 |
CNS(=O)(=O)C1=NC(CC#C)=NO1 | C#CCc1noc(S(=O)(=O)NC)n1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1ncon1 | 201.207 | 43.0805 | -0.8466 | 5 | 1 | 20 | 85.09 |
CC1(O)C=CS(=O)(=O)C2COC1O2 | CC1(O)C=CS(=O)(=O)C2COC1O2 | true | CC1(C)CCC(C)(C)C2CCC1C2 | O=S1(=O)C=CCC2OCC1O2 | 206.219 | 43.2966 | -0.6215 | 5 | 1 | 23 | 72.83 |
OC1CC2=C(C=CS2)C11CCNC1 | OC1Cc2sccc2C12CCNC2 | false | CC1CC2CCCC2C12CCCC2 | c1cc2c(s1)CCC21CCNC1 | 195.287 | 53.1945 | 0.8962 | 3 | 2 | 26 | 32.26 |
CC1=C(Cl)C=C(CN(N)C=NO)S1 | Cc1sc(CN(N)C=NO)cc1Cl | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccsc1 | 219.697 | 54.0749 | 1.80312 | 4 | 2 | 23 | 61.85 |
CC1C(OC1S(=O)(=O)NC=N)C=O | CC1C(C=O)OC1S(=O)(=O)NC=N | false | CCCC(C)(C)C1CC(CC)C1C | C1COC1 | 206.223 | 44.7282 | -0.92723 | 5 | 2 | 23 | 96.32 |
CC1CC2=C(SN=N2)C(C)C(C)O1 | CC1Cc2nnsc2C(C)C(C)O1 | false | CC1CC(C)C(C)C2CCCC2C1 | C1Cc2nnsc2CCO1 | 198.291 | 52.037 | 1.9913 | 4 | 0 | 27 | 35.01 |
OC1C2NC2C(O)(CS1(=O)=O)C=C | C=CC1(O)CS(=O)(=O)C(O)C2NC21 | false | CCC1(C)CC(C)(C)C(C)C2CC21 | O=S1(=O)CCC2NC2C1 | 205.235 | 45.6521 | -2.0093 | 5 | 3 | 24 | 96.54 |
CC1(C)NC2CC2C=COS1(=O)=O | CC1(C)NC2CC2C=COS1(=O)=O | true | CC1(C)CCCC2CC2CC1(C)C | O=S1(=O)CNC2CC2C=CO1 | 203.263 | 48.2545 | 0.5743 | 4 | 1 | 26 | 55.4 |
CN(N=C)C1=CC=NC(=N)S1(=O)=O | C=NN(C)C1=CC=NC(=N)S1(=O)=O | false | CCC(C)C1CCCC(C)C1(C)C | N=C1N=CC=CS1(=O)=O | 200.223 | 50.5335 | -0.19083 | 5 | 1 | 21 | 85.95 |
CN(O)C(=N)C1=C(C)OS(=O)(=O)C1 | CC1=C(C(=N)N(C)O)CS(=O)(=O)O1 | false | CC(C)C(C)C1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 206.223 | 44.848 | -0.08133 | 5 | 2 | 23 | 90.69 |
NC=NOC1CCCC1S(O)(=O)=O | NC=NOC1CCCC1S(=O)(=O)O | false | CCCCC1CCCC1C(C)(C)C | C1CCCC1 | 208.239 | 46.74 | -0.2861 | 4 | 2 | 25 | 101.98 |
CC1=C2C(CN)N3CC3CC2=NS1 | Cc1snc2c1C(CN)N1CC1C2 | false | CCC1C2CC2CC2CCC(C)C21 | c1snc2c1CN1CC1C2 | 195.291 | 52.8444 | 0.69162 | 4 | 1 | 26 | 41.92 |
CN1C=NN=C1C1=CS(=O)(=O)OC1 | Cn1cnnc1C1=CS(=O)(=O)OC1 | false | CC1CCCC1C1CCC(C)(C)C1 | O=S1(=O)C=C(c2nnc[nH]2)CO1 | 201.207 | 43.8518 | -0.484 | 6 | 0 | 20 | 74.08 |
CC#CC(NC(N)=S)=NN=C(C)C | CC#CC(=NN=C(C)C)NC(N)=S | false | CCCC(CCC(C)C)CC(C)C | 196.279 | 59.5891 | 0.6372 | 3 | 2 | 25 | 62.77 | |
OCC1C=CCC1N1N=NSC1=N | N=c1snnn1C1CC=CC1CO | false | CCC1CCCC1C1CCCC1C | N=c1snnn1C1CC=CC1 | 198.251 | 47.1235 | -0.07143 | 6 | 2 | 23 | 74.79 |
CC(=NO)N1CC=C(C1)S(C)(=O)=O | CC(=NO)N1CC=C(S(C)(=O)=O)C1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C1=CCNC1 | 204.251 | 49.3953 | 0.0381 | 4 | 1 | 25 | 69.97 |
CNC(=O)C(C)C(=C)NC(=S)NC | C=C(NC(=S)NC)C(C)C(=O)NC | false | CCC(C)CC(C)C(C)C(C)CC | 201.295 | 57.1641 | -0.0239 | 2 | 3 | 28 | 53.16 | |
CCC(C)C(NC)C1=CNSC1=N | CCC(C)C(NC)c1c[nH]sc1=N | false | CCC(C)C(CC)C1CCCC1C | N=c1cc[nH]s1 | 199.323 | 55.7801 | 1.86227 | 3 | 3 | 30 | 51.67 |
CN1N=C(CC=O)C(=CO)S1(=O)=O | CN1N=C(CC=O)C(=CO)S1(=O)=O | true | CCCC1CC(C)C(C)(C)C1CC | C=C1C=NNS1(=O)=O | 204.207 | 45.5106 | -0.394 | 5 | 1 | 21 | 87.04 |
CC1(N)CC=COS(=O)(=O)C1=CN | CC1(N)CC=COS(=O)(=O)C1=CN | true | CCC1C(C)(C)CCCCC1(C)C | C=C1CCC=COS1(=O)=O | 204.251 | 48.6246 | -0.2323 | 5 | 2 | 25 | 95.41 |
CC12CCC1N1CC2C2=C1SN=N2 | CC12CCC1N1CC2c2nnsc21 | false | CC12CCC1C1CC2C2CCCC12 | C1CC2C1C1CN2c2snnc21 | 193.275 | 51.125 | 1.624 | 4 | 0 | 24 | 29.02 |
C=CC=CN(CS(=O)(=O)C=O)C=O | C=CC=CN(C=O)CS(=O)(=O)C=O | false | CCCCC(CC)CC(C)(C)CC | 203.219 | 47.7773 | -0.293 | 4 | 0 | 22 | 71.52 | |
CCC1(CS(=O)(=O)C(=O)C=C1)OC | CCC1(OC)C=CC(=O)S(=O)(=O)C1 | false | CCC1(CC)CCC(C)C(C)(C)C1 | O=C1C=CCCS1(=O)=O | 204.247 | 47.9648 | 0.2928 | 4 | 0 | 25 | 60.44 |
CC1(N)C=CNS(=O)(=O)C(O)C1N | CC1(N)C=CNS(=O)(=O)C(O)C1N | true | CC1C(C)C(C)(C)CCCC1(C)C | O=S1(=O)CCCC=CN1 | 207.255 | 47.7701 | -2.2038 | 5 | 4 | 26 | 118.44 |
CC1NC(C)(CS(=O)(=O)C#N)C1C | CC1NC(C)(CS(=O)(=O)C#N)C1C | true | CCC(C)(C)CC1(C)CC(C)C1C | C1CNC1 | 202.279 | 49.5665 | 0.26878 | 4 | 1 | 27 | 69.96 |
NC1C(CNNS1(=O)=O)NC1CC1 | NC1C(NC2CC2)CNNS1(=O)=O | false | CC1C(CC2CC2)CCCC1(C)C | O=S1(=O)CC(NC2CC2)CNN1 | 206.271 | 47.9793 | -2.1706 | 5 | 4 | 27 | 96.25 |
CN1C2COC(C)(C2)C2=C1C=CS2 | CN1c2ccsc2C2(C)CC1CO2 | false | CC1C2CCC(C)(C2)C2CCCC12 | c1cc2c(s1)C1CC(CO1)N2 | 195.287 | 54.431 | 2.202 | 3 | 0 | 26 | 12.47 |
CC1=C(CC#CCC(N)=O)C=NS1 | Cc1sncc1CC#CCC(N)=O | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 194.259 | 52.1424 | 0.87282 | 3 | 1 | 23 | 55.98 |
COC(CC=O)CC=CNC(N)=S | COC(CC=O)CC=CNC(N)=S | true | CCCC(CC)CCCCC(C)C | 202.279 | 55.1561 | 0.3274 | 3 | 2 | 27 | 64.35 | |
CCC(C=NO)C1=CSC(C=O)=N1 | CCC(C=NO)c1csc(C=O)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 198.247 | 50.812 | 1.9092 | 5 | 1 | 23 | 62.55 |
CC(NC1=CC(N)=C(C)S1)C(N)=O | Cc1sc(NC(C)C(N)=O)cc1N | false | CC(C)C(C)CC1CC(C)C(C)C1 | c1ccsc1 | 199.279 | 55.7475 | 0.92442 | 4 | 3 | 26 | 81.14 |
CCC(COCCN)S(=O)(=O)NO | CCC(COCCN)S(=O)(=O)NO | true | CCCCCC(CC)C(C)(C)CC | 212.271 | 47.7944 | -0.9511 | 5 | 3 | 29 | 101.65 | |
CC(C1NCC(=C1)C#N)S(O)(=O)=O | CC(C1C=C(C#N)CN1)S(=O)(=O)O | false | CCC1CCC(C(C)C(C)(C)C)C1 | C1=CCNC1 | 202.235 | 46.4973 | -0.31552 | 4 | 2 | 23 | 90.19 |
NC(=O)C1=C2N3CC3CN=C2SN1 | NC(=O)C1=C2C(=NCC3CN23)SN1 | false | CC(C)C1CCC2CCC3CC3C21 | C1=C2C(=NCC3CN23)SN1 | 196.235 | 49.7431 | -0.969 | 5 | 2 | 21 | 70.49 |
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